CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI184848_s0_p0 (99537)

Formula C₅₃H₉₂NO₁₂P

MW 966.28

InChIKey HAAYLQUHCBLEKD-IOTDILELNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 159

Number_Heavy_Atoms 67

Number_Rings 2

Number_Bonds 160

Rotat_Bonds 48

Unbranched_Chain 12

Chiral_Centers 2

ONatoms 13

HB_Donor 3

HB_Acceptor 6

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 13

Lipinski_Violations 3

XLogP3 0

XLogP 11.55

logP 14.3314

PSA 207.77

MR 271.775

ABS 0.17

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -718.7838

PM7_Total_Energy_ev -11664.13117

PM7_Electronic_Energy_ev -165263.11454

PM7_Dipole_Debye 4.4459

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.304

PM7_LUMO_Energy_ev -0.597

PM7_COSMO_Area_square_ang 913.71

PM7_COSMO_Volue_cubic_ang 1327.97

PM7_Electron_Affinity_ev 0.597

PM7_Ionization_Energy_ev 8.304

PM7_Energy_Gap_ev 7.707

PM7_Global_Hardness_ev 3.8535

PM7_Global_Softness_ev 0.2595043466978072

PM7_Chemical_Potential_ev -4.4505

PM7_Electronigativity_ev 4.4505

PM7_Back_Donation_Energy_ev -0.963375

PM7_Electrophilicity_ev 2.569994842351109

OPENEYE_Name (2~{R})-2-amino-3-[[(2~{S})-3-[13-(3,4-dimethyl-5-pentyl-2-furyl)tridecanoyloxy]-2-[13-(3-methyl-5-pentyl-2-furyl)tridecanoyloxy]propoxy]-hydroxy-phosphoryl]oxy-propanoic acid

SMILES c1c(c(oc1CCCCC)CCCCCCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCc2c(c(c(o2)CCCCC)C)C)COP(=O)(O)OCC(C(=O)O)N)C

Canonical_SMILES CCCCCc1oc(c(c1)C)CCCCCCCCCCCCC(=O)O[C@H](CO[P@](=O)(OC[C@H](C(=O)O)N)O)COC(=O)CCCCCCCCCCCCc1oc(c(c1C)C)CCCCC

InChI 1/C53H92NO12P/c1-6-8-26-32-45-38-42(3)48(64-45)33-28-22-18-14-10-13-17-21-25-31-37-52(56)65-46(40-62-67(59,60)63-41-47(54)53(57)58)39-61-51(55)36-30-24-20-16-12-11-15-19-23-29-35-50-44(5)43(4)49(66-50)34-27-9-7-2/h38,46-47H,6-37,39-41,54H2,1-5H3,(H,57,58)(H,59,60)/f/h57,59H

InChI_3D 1S/C53H92NO12P/c1-6-8-26-32-45-38-42(3)48(64-45)33-28-22-18-14-10-13-17-21-25-31-37-52(56)65-46(40-62-67(59,60)63-41-47(54)53(57)58)39-61-51(55)36-30-24-20-16-12-11-15-19-23-29-35-50-44(5)43(4)49(66-50)34-27-9-7-2/h38,46-47H,6-37,39-41,54H2,1-5H3,(H,57,58)(H,59,60)/t46-,47+/m0/s1

AuxInfo 1/1/N:15,16,12,13,14,23,24,31,32,45,46,47,48,41,42,43,44,37,38,39,40,33,34,35,36,25,27,26,28,29,30,17,18,19,20,21,22,1,50,51,49,2,3,4,5,53,52,6,7,8,9,10,11,54,55,56,57,61,58,62,63,66,65,59,64,60,67/E:(57,58)(59,60)/F:15,16,12,13,14,23,24,31,32,45,46,47,48,41,42,43,44,37,38,39,40,33,34,35,36,25,27,26,28,29,30,17,18,19,20,21,22,1,50,51,49,2,3,4,5,53,52,6,7,8,9,10,11,54,55,56,61,57,62,58,63,66,65,59,64,60,67/rA:159cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOOOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;;s3;d1;d2;d3;d4;;;;s2;s3;s4;;;s5;s6;s7;s8;s9;s10;s15;s16;s17;s18;s19;s20;s21;s22;s23s25;s24s27;s26;s28;s29;s30;s33;s34;s35;s36;s37;s38;s39;s40;s41;s42;s43s46;s44s45;;;;s11s49;s50s51;s52;d9;d10;d11;;s5s6;s7s8;s11;;s9s50;s10s53;s49;s51;d58s62s65s66;s1;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s30;s30;s31;s31;s32;s32;s33;s33;s34;s34;s35;s35;s36;s36;s37;s37;s38;s38;s39;s39;s40;s40;s41;s41;s42;s42;s43;s43;s44;s44;s45;s45;s46;s46;s47;s47;s48;s48;s49;s49;s50;s50;s51;s51;s52;s53;s54;s54;s61;s62;/rC:;1.0015,0,0;17.5443,17.9005,0;16.7325,17.3141,0;-.3065,.9518,0;1.3133,.9518,0;17.2355,18.8515,0;15.9224,17.9031,0;15.4312,7.2344,0;13.6827,4.9517,0;13.1372,1.7632,0;1.5883,-.8097,0;18.4949,17.59,0;16.7309,16.3141,0;-3.8026,3.1375,0;20.1874,22.8871,0;-1.2577,1.2604,0;2.2648,1.2595,0;17.8259,19.6586,0;14.2573,17.3646,0;15.1235,8.1859,0;12.7312,4.644,0;-4.1112,2.1863,0;19.597,22.08,0;-2.2089,1.5691,0;3.2163,1.5672,0;18.4163,20.4658,0;13.3058,17.057,0;14.8158,9.1374,0;11.7797,4.3363,0;-3.1601,1.8777,0;19.0067,21.2729,0;4.1678,1.8749,0;12.3543,16.7493,0;14.5081,10.0889,0;10.8282,4.0286,0;5.1193,2.1825,0;12.662,15.7978,0;14.2004,11.0403,0;9.8767,3.721,0;6.0707,2.4902,0;12.9697,14.8463,0;13.8927,11.9918,0;8.9252,3.4133,0;7.0222,2.7979,0;13.2774,13.8948,0;13.585,12.9433,0;7.9737,3.1056,0;14.3964,1.1194,0;15.0687,5.5407,0;15.684,3.6377,0;13.4449,.8117,0;15.3763,4.5892,0;12.4934,.504,0;16.409,7.0251,0;13.8919,5.9295,0;12.1594,1.9725,0;16.6071,.7833,0;.5008,1.5426,0;16.2351,18.8578,0;13.8074,2.5054,0;17.2509,2.0424,0;14.761,6.4922,0;14.4249,4.2815,0;15.3479,1.4271,0;15.9917,2.6862,0;16.2994,1.7347,0;-.2944,-.4041,0;1.9932,-.5163,0;1.1834,-1.1031,0;1.8817,-1.2146,0;18.6501,18.0653,0;18.3397,17.1147,0;18.9702,17.4348,0;16.2309,16.3149,0;17.2309,16.3133,0;16.7301,15.8141,0;-4.2782,3.2918,0;-3.327,2.9832,0;-3.6483,3.6131,0;20.591,22.5919,0;19.7839,23.1823,0;20.4826,23.2907,0;-1.412,.7848,0;-1.1034,1.736,0;2.4186,.7837,0;2.1109,1.7352,0;18.2294,19.3634,0;17.4223,19.9538,0;14.1034,17.8404,0;14.4111,16.8889,0;15.5992,8.3397,0;14.6477,8.032,0;12.5773,5.1198,0;12.885,4.1683,0;-4.2655,1.7107,0;-4.5868,2.3406,0;19.1935,22.3752,0;20.0006,21.7848,0;-2.3632,1.0935,0;-2.0546,2.0446,0;3.3701,1.0914,0;3.0624,2.0429,0;18.8198,20.1706,0;18.0127,20.7609,0;13.152,17.5327,0;13.4596,16.5812,0;15.2915,9.2912,0;14.34,8.9835,0;11.6258,4.8121,0;11.9335,3.8606,0;-3.0057,2.3533,0;-3.3144,1.4021,0;18.6031,21.5681,0;19.4102,20.9777,0;4.3216,1.3991,0;4.0139,2.3506,0;11.8786,16.5954,0;12.2005,17.225,0;14.9838,10.2427,0;14.0324,9.935,0;10.6743,4.5044,0;10.982,3.5529,0;5.2731,1.7068,0;4.9654,2.6583,0;12.1863,15.6439,0;13.1377,15.9516,0;14.6762,11.1942,0;13.7247,10.8865,0;9.7229,4.1967,0;10.0305,3.2452,0;6.2246,2.0145,0;5.9169,2.966,0;12.4939,14.6925,0;13.4454,15.0001,0;14.3685,12.1457,0;13.417,11.838,0;8.7714,3.889,0;9.0791,2.9375,0;7.1761,2.3222,0;6.8684,3.2736,0;12.8016,13.741,0;13.7531,14.0486,0;14.0608,13.0972,0;13.1093,12.7895,0;7.8199,3.5813,0;8.1276,2.6298,0;14.5503,.6436,0;14.2426,1.5951,0;15.5444,5.6945,0;14.5929,5.3869,0;15.2083,3.4839,0;16.1598,3.7916,0;13.5988,.3359,0;15.8521,4.743,0;12.1223,.8391,0;12.3888,.0151,0;13.6536,2.9811,0;17.622,1.7073,0;

Duplicates ChEBI184848_s0_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184750-0000184999/ChEBI184848_s0_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184750-0000184999/ChEBI184848_s0_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184750-0000184999/ChEBI184848_s0_p0.sdf

Formula	C₅₃H₉₂NO₁₂P
MW	966.28
InChIKey	HAAYLQUHCBLEKD-IOTDILELNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	159
Number_Heavy_Atoms	67
Number_Rings	2
Number_Bonds	160
Rotat_Bonds	48
Unbranched_Chain	12
Chiral_Centers	2
ONatoms	13
HB_Donor	3
HB_Acceptor	6
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	13
Lipinski_Violations	3
XLogP3	0
XLogP	11.55
logP	14.3314
PSA	207.77
MR	271.775
ABS	0.17
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-718.7838
PM7_Total_Energy_ev	-11664.13117
PM7_Electronic_Energy_ev	-165263.11454
PM7_Dipole_Debye	4.4459
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.304
PM7_LUMO_Energy_ev	-0.597
PM7_COSMO_Area_square_ang	913.71
PM7_COSMO_Volue_cubic_ang	1327.97
PM7_Electron_Affinity_ev	0.597
PM7_Ionization_Energy_ev	8.304
PM7_Energy_Gap_ev	7.707
PM7_Global_Hardness_ev	3.8535
PM7_Global_Softness_ev	0.2595043466978072
PM7_Chemical_Potential_ev	-4.4505
PM7_Electronigativity_ev	4.4505
PM7_Back_Donation_Energy_ev	-0.963375
PM7_Electrophilicity_ev	2.569994842351109
OPENEYE_Name	(2~{R})-2-amino-3-[[(2~{S})-3-[13-(3,4-dimethyl-5-pentyl-2-furyl)tridecanoyloxy]-2-[13-(3-methyl-5-pentyl-2-furyl)tridecanoyloxy]propoxy]-hydroxy-phosphoryl]oxy-propanoic acid
SMILES	c1c(c(oc1CCCCC)CCCCCCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCc2c(c(c(o2)CCCCC)C)C)COP(=O)(O)OCC(C(=O)O)N)C
Canonical_SMILES	CCCCCc1oc(c(c1)C)CCCCCCCCCCCCC(=O)O[C@H](CO[P@](=O)(OC[C@H](C(=O)O)N)O)COC(=O)CCCCCCCCCCCCc1oc(c(c1C)C)CCCCC
InChI	1/C53H92NO12P/c1-6-8-26-32-45-38-42(3)48(64-45)33-28-22-18-14-10-13-17-21-25-31-37-52(56)65-46(40-62-67(59,60)63-41-47(54)53(57)58)39-61-51(55)36-30-24-20-16-12-11-15-19-23-29-35-50-44(5)43(4)49(66-50)34-27-9-7-2/h38,46-47H,6-37,39-41,54H2,1-5H3,(H,57,58)(H,59,60)/f/h57,59H
InChI_3D	1S/C53H92NO12P/c1-6-8-26-32-45-38-42(3)48(64-45)33-28-22-18-14-10-13-17-21-25-31-37-52(56)65-46(40-62-67(59,60)63-41-47(54)53(57)58)39-61-51(55)36-30-24-20-16-12-11-15-19-23-29-35-50-44(5)43(4)49(66-50)34-27-9-7-2/h38,46-47H,6-37,39-41,54H2,1-5H3,(H,57,58)(H,59,60)/t46-,47+/m0/s1
AuxInfo	1/1/N:15,16,12,13,14,23,24,31,32,45,46,47,48,41,42,43,44,37,38,39,40,33,34,35,36,25,27,26,28,29,30,17,18,19,20,21,22,1,50,51,49,2,3,4,5,53,52,6,7,8,9,10,11,54,55,56,57,61,58,62,63,66,65,59,64,60,67/E:(57,58)(59,60)/F:15,16,12,13,14,23,24,31,32,45,46,47,48,41,42,43,44,37,38,39,40,33,34,35,36,25,27,26,28,29,30,17,18,19,20,21,22,1,50,51,49,2,3,4,5,53,52,6,7,8,9,10,11,54,55,56,61,57,62,58,63,66,65,59,64,60,67/rA:159cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOOOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;;s3;d1;d2;d3;d4;;;;s2;s3;s4;;;s5;s6;s7;s8;s9;s10;s15;s16;s17;s18;s19;s20;s21;s22;s23s25;s24s27;s26;s28;s29;s30;s33;s34;s35;s36;s37;s38;s39;s40;s41;s42;s43s46;s44s45;;;;s11s49;s50s51;s52;d9;d10;d11;;s5s6;s7s8;s11;;s9s50;s10s53;s49;s51;d58s62s65s66;s1;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s30;s30;s31;s31;s32;s32;s33;s33;s34;s34;s35;s35;s36;s36;s37;s37;s38;s38;s39;s39;s40;s40;s41;s41;s42;s42;s43;s43;s44;s44;s45;s45;s46;s46;s47;s47;s48;s48;s49;s49;s50;s50;s51;s51;s52;s53;s54;s54;s61;s62;/rC:;1.0015,0,0;17.5443,17.9005,0;16.7325,17.3141,0;-.3065,.9518,0;1.3133,.9518,0;17.2355,18.8515,0;15.9224,17.9031,0;15.4312,7.2344,0;13.6827,4.9517,0;13.1372,1.7632,0;1.5883,-.8097,0;18.4949,17.59,0;16.7309,16.3141,0;-3.8026,3.1375,0;20.1874,22.8871,0;-1.2577,1.2604,0;2.2648,1.2595,0;17.8259,19.6586,0;14.2573,17.3646,0;15.1235,8.1859,0;12.7312,4.644,0;-4.1112,2.1863,0;19.597,22.08,0;-2.2089,1.5691,0;3.2163,1.5672,0;18.4163,20.4658,0;13.3058,17.057,0;14.8158,9.1374,0;11.7797,4.3363,0;-3.1601,1.8777,0;19.0067,21.2729,0;4.1678,1.8749,0;12.3543,16.7493,0;14.5081,10.0889,0;10.8282,4.0286,0;5.1193,2.1825,0;12.662,15.7978,0;14.2004,11.0403,0;9.8767,3.721,0;6.0707,2.4902,0;12.9697,14.8463,0;13.8927,11.9918,0;8.9252,3.4133,0;7.0222,2.7979,0;13.2774,13.8948,0;13.585,12.9433,0;7.9737,3.1056,0;14.3964,1.1194,0;15.0687,5.5407,0;15.684,3.6377,0;13.4449,.8117,0;15.3763,4.5892,0;12.4934,.504,0;16.409,7.0251,0;13.8919,5.9295,0;12.1594,1.9725,0;16.6071,.7833,0;.5008,1.5426,0;16.2351,18.8578,0;13.8074,2.5054,0;17.2509,2.0424,0;14.761,6.4922,0;14.4249,4.2815,0;15.3479,1.4271,0;15.9917,2.6862,0;16.2994,1.7347,0;-.2944,-.4041,0;1.9932,-.5163,0;1.1834,-1.1031,0;1.8817,-1.2146,0;18.6501,18.0653,0;18.3397,17.1147,0;18.9702,17.4348,0;16.2309,16.3149,0;17.2309,16.3133,0;16.7301,15.8141,0;-4.2782,3.2918,0;-3.327,2.9832,0;-3.6483,3.6131,0;20.591,22.5919,0;19.7839,23.1823,0;20.4826,23.2907,0;-1.412,.7848,0;-1.1034,1.736,0;2.4186,.7837,0;2.1109,1.7352,0;18.2294,19.3634,0;17.4223,19.9538,0;14.1034,17.8404,0;14.4111,16.8889,0;15.5992,8.3397,0;14.6477,8.032,0;12.5773,5.1198,0;12.885,4.1683,0;-4.2655,1.7107,0;-4.5868,2.3406,0;19.1935,22.3752,0;20.0006,21.7848,0;-2.3632,1.0935,0;-2.0546,2.0446,0;3.3701,1.0914,0;3.0624,2.0429,0;18.8198,20.1706,0;18.0127,20.7609,0;13.152,17.5327,0;13.4596,16.5812,0;15.2915,9.2912,0;14.34,8.9835,0;11.6258,4.8121,0;11.9335,3.8606,0;-3.0057,2.3533,0;-3.3144,1.4021,0;18.6031,21.5681,0;19.4102,20.9777,0;4.3216,1.3991,0;4.0139,2.3506,0;11.8786,16.5954,0;12.2005,17.225,0;14.9838,10.2427,0;14.0324,9.935,0;10.6743,4.5044,0;10.982,3.5529,0;5.2731,1.7068,0;4.9654,2.6583,0;12.1863,15.6439,0;13.1377,15.9516,0;14.6762,11.1942,0;13.7247,10.8865,0;9.7229,4.1967,0;10.0305,3.2452,0;6.2246,2.0145,0;5.9169,2.966,0;12.4939,14.6925,0;13.4454,15.0001,0;14.3685,12.1457,0;13.417,11.838,0;8.7714,3.889,0;9.0791,2.9375,0;7.1761,2.3222,0;6.8684,3.2736,0;12.8016,13.741,0;13.7531,14.0486,0;14.0608,13.0972,0;13.1093,12.7895,0;7.8199,3.5813,0;8.1276,2.6298,0;14.5503,.6436,0;14.2426,1.5951,0;15.5444,5.6945,0;14.5929,5.3869,0;15.2083,3.4839,0;16.1598,3.7916,0;13.5988,.3359,0;15.8521,4.743,0;12.1223,.8391,0;12.3888,.0151,0;13.6536,2.9811,0;17.622,1.7073,0;
Duplicates	ChEBI184848_s0_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184750-0000184999/ChEBI184848_s0_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184750-0000184999/ChEBI184848_s0_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184750-0000184999/ChEBI184848_s0_p0.sdf