CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI184411_s0_p0 (99136)

Formula C₅₄H₉₆NO₁₀P

MW 950.33

InChIKey LBVHTELILAZDHC-VOTGCYKTNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 162

Number_Heavy_Atoms 66

Number_Rings 2

Number_Bonds 163

Rotat_Bonds 47

Unbranched_Chain 12

Chiral_Centers 1

ONatoms 11

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 11

Lipinski_Violations 3

XLogP3 0

XLogP 15.8

logP 15.1379

PSA 156.48

MR 275.063

ABS 0.17

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -642.23995

PM7_Total_Energy_ev -11250.01819

PM7_Electronic_Energy_ev -167824.66306

PM7_Dipole_Debye 3.50721

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.386

PM7_LUMO_Energy_ev -0.444

PM7_COSMO_Area_square_ang 834.72

PM7_COSMO_Volue_cubic_ang 1356.76

PM7_Electron_Affinity_ev 0.444

PM7_Ionization_Energy_ev 8.386

PM7_Energy_Gap_ev 7.942

PM7_Global_Hardness_ev 3.971

PM7_Global_Softness_ev 0.2518257365902795

PM7_Chemical_Potential_ev -4.415

PM7_Electronigativity_ev 4.415

PM7_Back_Donation_Energy_ev -0.99275

PM7_Electrophilicity_ev 2.4543219592042305

OPENEYE_Name [(2~{R})-2-[13-(3,4-dimethyl-5-pentyl-2-furyl)tridecanoyloxy]-3-[hydroxy-[2-(methylamino)ethoxy]phosphoryl]oxy-propyl] 13-(3,4-dimethyl-5-pentyl-2-furyl)tridecanoate

SMILES c1(c(c(oc1CCCCC)CCCCCCCCCCCCC(=O)OCC(COP(=O)(O)OCCNC)OC(=O)CCCCCCCCCCCCc2c(c(c(o2)CCCCC)C)C)C)C

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

InChI 1/C54H96NO10P/c1-8-10-28-34-49-44(3)46(5)51(64-49)36-30-24-20-16-12-14-18-22-26-32-38-53(56)60-42-48(43-62-66(58,59)61-41-40-55-7)63-54(57)39-33-27-23-19-15-13-17-21-25-31-37-52-47(6)45(4)50(65-52)35-29-11-9-2/h48,55H,8-43H2,1-7H3,(H,58,59)/f/h58H

InChI_3D 1S/C54H96NO10P/c1-8-10-28-34-49-44(3)46(5)51(64-49)36-30-24-20-16-12-14-18-22-26-32-38-53(56)60-42-48(43-62-66(58,59)61-41-40-55-7)63-54(57)39-33-27-23-19-15-13-17-21-25-31-37-52-47(6)45(4)50(65-52)35-29-11-9-2/h48,55H,8-43H2,1-7H3,(H,58,59)/t48-/m1/s1

AuxInfo 1/1/N:15,16,11,12,13,14,17,24,25,32,33,46,47,48,49,42,43,44,45,38,39,40,41,34,35,36,37,26,27,28,29,30,31,18,19,20,21,22,23,50,51,52,53,1,2,3,4,54,5,6,7,8,9,10,55,56,57,58,61,62,64,65,63,59,60,66/E:(58,59)/F:15,16,11,12,13,14,17,24,25,32,33,46,47,48,49,42,43,44,45,38,39,40,41,34,35,36,37,26,27,28,29,30,31,18,19,20,21,22,23,50,51,52,53,1,2,3,4,54,5,6,7,8,9,10,55,56,57,61,58,62,64,65,63,59,60,66/rA:162cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s2;d1;d2;d3;d4;;;s1;s2;s3;s4;;;;s5;s6;s7;s8;s9;s10;s15;s16;s18;s19;s20;s21;s22;s23;s24s26;s25s27;s28;s29;s30;s31;s34;s35;s36;s37;s38;s39;s40;s41;s42;s43;s44s46;s45s47;;s50;;;s52s53;s17s50;d9;d10;;s5s7;s6s8;;s9s52;s10s54;s51;s53;d58s61s64s65;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;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;s52;s53;s53;s54;s55;s61;/rC:;5.7516,-2.7255,0;1.0015,0,0;6.5635,-2.1391,0;-.3065,.9518,0;6.0604,-3.6765,0;1.3133,.9518,0;7.3735,-2.7281,0;13.6827,4.9517,0;15.9653,3.2032,0;-.5888,-.8082,0;4.801,-2.415,0;1.5883,-.8097,0;6.5651,-1.1391,0;-3.8026,3.1375,0;3.1085,-7.7121,0;21.3909,1.8047,0;-1.2577,1.2604,0;5.47,-4.4837,0;2.2648,1.2595,0;8.325,-2.4204,0;12.7312,4.644,0;16.273,2.2517,0;-4.1112,2.1863,0;3.6989,-6.905,0;-2.2089,1.5691,0;4.8796,-5.2908,0;3.2163,1.5672,0;9.2765,-2.1127,0;11.7797,4.3363,0;16.5807,1.3002,0;-3.1601,1.8777,0;4.2893,-6.0979,0;4.1678,1.8749,0;10.228,-1.8051,0;10.8282,4.0286,0;16.8884,.3487,0;5.1193,2.1825,0;11.1795,-1.4974,0;9.8767,3.721,0;15.9369,.041,0;6.0707,2.4902,0;12.131,-1.1897,0;8.9252,3.4133,0;14.9854,-.2666,0;7.0222,2.7979,0;13.0824,-.882,0;7.9737,3.1056,0;14.0339,-.5743,0;20.1054,2.9655,0;19.7977,3.917,0;15.3763,4.5892,0;17.2793,5.2046,0;16.3278,4.8969,0;20.413,2.014,0;13.8919,5.9295,0;14.9875,3.4125,0;20.1338,6.1276,0;.5008,1.5426,0;7.0608,-3.6828,0;18.8746,6.7714,0;14.4249,4.2815,0;16.6355,3.9454,0;19.49,4.8685,0;18.2308,5.5123,0;19.1823,5.8199,0;-.993,-.5138,0;-.1847,-1.1027,0;-.8833,-1.2124,0;4.9562,-1.9397,0;4.6458,-2.8903,0;4.3257,-2.2598,0;1.9932,-.5163,0;1.1834,-1.1031,0;1.8817,-1.2146,0;7.0651,-1.1399,0;6.0651,-1.1383,0;6.5659,-.6391,0;-4.2782,3.2918,0;-3.327,2.9832,0;-3.6483,3.6131,0;2.7049,-7.417,0;3.5121,-8.0073,0;2.8133,-8.1157,0;21.2863,1.3158,0;21.4955,2.2936,0;21.8798,1.7001,0;-1.412,.7848,0;-1.1034,1.736,0;5.0665,-4.1885,0;5.8736,-4.7788,0;2.4186,.7837,0;2.1109,1.7352,0;8.4788,-2.8962,0;8.1712,-1.9447,0;12.5773,5.1198,0;12.885,4.1683,0;15.7973,2.0979,0;16.7488,2.4055,0;-4.2655,1.7107,0;-4.5868,2.3406,0;4.1024,-7.2002,0;3.2953,-6.6098,0;-2.3632,1.0935,0;-2.0546,2.0446,0;4.4761,-4.9956,0;5.2832,-5.586,0;3.3701,1.0914,0;3.0624,2.0429,0;9.4303,-2.5885,0;9.1226,-1.637,0;11.6258,4.8121,0;11.9335,3.8606,0;16.105,1.1464,0;17.0565,1.4541,0;-3.0057,2.3533,0;-3.3144,1.4021,0;4.6928,-6.3931,0;3.8857,-5.8027,0;4.3216,1.3991,0;4.0139,2.3506,0;10.3818,-2.2808,0;10.0741,-1.3293,0;10.6743,4.5044,0;10.982,3.5529,0;17.3641,.5026,0;17.0422,-.127,0;5.2731,1.7068,0;4.9654,2.6583,0;11.3333,-1.9731,0;11.0256,-1.0216,0;9.7229,4.1967,0;10.0305,3.2452,0;15.7831,.5168,0;16.0908,-.4347,0;6.2246,2.0145,0;5.9169,2.966,0;12.2848,-1.6654,0;11.9771,-.7139,0;8.7714,3.889,0;9.0791,2.9375,0;14.8316,.2091,0;15.1393,-.7424,0;7.1761,2.3222,0;6.8684,3.2736,0;13.2363,-1.3578,0;12.9286,-.4063,0;7.8199,3.5813,0;8.1276,2.6298,0;13.8801,-.0986,0;14.1878,-1.0501,0;19.6296,2.8116,0;20.5811,3.1193,0;20.2734,4.0708,0;19.3219,3.7631,0;15.2225,5.0649,0;15.5302,4.1135,0;17.4332,4.7288,0;17.1255,5.6803,0;16.174,5.3726,0;20.078,1.6429,0;19.2097,7.1425,0;

Duplicates ChEBI184411_s0_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184250-0000184499/ChEBI184411_s0_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184250-0000184499/ChEBI184411_s0_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184250-0000184499/ChEBI184411_s0_p0.sdf

Formula	C₅₄H₉₆NO₁₀P
MW	950.33
InChIKey	LBVHTELILAZDHC-VOTGCYKTNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	162
Number_Heavy_Atoms	66
Number_Rings	2
Number_Bonds	163
Rotat_Bonds	47
Unbranched_Chain	12
Chiral_Centers	1
ONatoms	11
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	11
Lipinski_Violations	3
XLogP3	0
XLogP	15.8
logP	15.1379
PSA	156.48
MR	275.063
ABS	0.17
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-642.23995
PM7_Total_Energy_ev	-11250.01819
PM7_Electronic_Energy_ev	-167824.66306
PM7_Dipole_Debye	3.50721
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.386
PM7_LUMO_Energy_ev	-0.444
PM7_COSMO_Area_square_ang	834.72
PM7_COSMO_Volue_cubic_ang	1356.76
PM7_Electron_Affinity_ev	0.444
PM7_Ionization_Energy_ev	8.386
PM7_Energy_Gap_ev	7.942
PM7_Global_Hardness_ev	3.971
PM7_Global_Softness_ev	0.2518257365902795
PM7_Chemical_Potential_ev	-4.415
PM7_Electronigativity_ev	4.415
PM7_Back_Donation_Energy_ev	-0.99275
PM7_Electrophilicity_ev	2.4543219592042305
OPENEYE_Name	[(2~{R})-2-[13-(3,4-dimethyl-5-pentyl-2-furyl)tridecanoyloxy]-3-[hydroxy-[2-(methylamino)ethoxy]phosphoryl]oxy-propyl] 13-(3,4-dimethyl-5-pentyl-2-furyl)tridecanoate
SMILES	c1(c(c(oc1CCCCC)CCCCCCCCCCCCC(=O)OCC(COP(=O)(O)OCCNC)OC(=O)CCCCCCCCCCCCc2c(c(c(o2)CCCCC)C)C)C)C
Canonical_SMILES	CCCCCc1oc(c(c1C)C)CCCCCCCCCCCCC(=O)OC[C@@H](OC(=O)CCCCCCCCCCCCc1oc(c(c1C)C)CCCCC)CO[P@](=O)(OCCNC)O
InChI	1/C54H96NO10P/c1-8-10-28-34-49-44(3)46(5)51(64-49)36-30-24-20-16-12-14-18-22-26-32-38-53(56)60-42-48(43-62-66(58,59)61-41-40-55-7)63-54(57)39-33-27-23-19-15-13-17-21-25-31-37-52-47(6)45(4)50(65-52)35-29-11-9-2/h48,55H,8-43H2,1-7H3,(H,58,59)/f/h58H
InChI_3D	1S/C54H96NO10P/c1-8-10-28-34-49-44(3)46(5)51(64-49)36-30-24-20-16-12-14-18-22-26-32-38-53(56)60-42-48(43-62-66(58,59)61-41-40-55-7)63-54(57)39-33-27-23-19-15-13-17-21-25-31-37-52-47(6)45(4)50(65-52)35-29-11-9-2/h48,55H,8-43H2,1-7H3,(H,58,59)/t48-/m1/s1
AuxInfo	1/1/N:15,16,11,12,13,14,17,24,25,32,33,46,47,48,49,42,43,44,45,38,39,40,41,34,35,36,37,26,27,28,29,30,31,18,19,20,21,22,23,50,51,52,53,1,2,3,4,54,5,6,7,8,9,10,55,56,57,58,61,62,64,65,63,59,60,66/E:(58,59)/F:15,16,11,12,13,14,17,24,25,32,33,46,47,48,49,42,43,44,45,38,39,40,41,34,35,36,37,26,27,28,29,30,31,18,19,20,21,22,23,50,51,52,53,1,2,3,4,54,5,6,7,8,9,10,55,56,57,61,58,62,64,65,63,59,60,66/rA:162cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s2;d1;d2;d3;d4;;;s1;s2;s3;s4;;;;s5;s6;s7;s8;s9;s10;s15;s16;s18;s19;s20;s21;s22;s23;s24s26;s25s27;s28;s29;s30;s31;s34;s35;s36;s37;s38;s39;s40;s41;s42;s43;s44s46;s45s47;;s50;;;s52s53;s17s50;d9;d10;;s5s7;s6s8;;s9s52;s10s54;s51;s53;d58s61s64s65;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;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;s52;s53;s53;s54;s55;s61;/rC:;5.7516,-2.7255,0;1.0015,0,0;6.5635,-2.1391,0;-.3065,.9518,0;6.0604,-3.6765,0;1.3133,.9518,0;7.3735,-2.7281,0;13.6827,4.9517,0;15.9653,3.2032,0;-.5888,-.8082,0;4.801,-2.415,0;1.5883,-.8097,0;6.5651,-1.1391,0;-3.8026,3.1375,0;3.1085,-7.7121,0;21.3909,1.8047,0;-1.2577,1.2604,0;5.47,-4.4837,0;2.2648,1.2595,0;8.325,-2.4204,0;12.7312,4.644,0;16.273,2.2517,0;-4.1112,2.1863,0;3.6989,-6.905,0;-2.2089,1.5691,0;4.8796,-5.2908,0;3.2163,1.5672,0;9.2765,-2.1127,0;11.7797,4.3363,0;16.5807,1.3002,0;-3.1601,1.8777,0;4.2893,-6.0979,0;4.1678,1.8749,0;10.228,-1.8051,0;10.8282,4.0286,0;16.8884,.3487,0;5.1193,2.1825,0;11.1795,-1.4974,0;9.8767,3.721,0;15.9369,.041,0;6.0707,2.4902,0;12.131,-1.1897,0;8.9252,3.4133,0;14.9854,-.2666,0;7.0222,2.7979,0;13.0824,-.882,0;7.9737,3.1056,0;14.0339,-.5743,0;20.1054,2.9655,0;19.7977,3.917,0;15.3763,4.5892,0;17.2793,5.2046,0;16.3278,4.8969,0;20.413,2.014,0;13.8919,5.9295,0;14.9875,3.4125,0;20.1338,6.1276,0;.5008,1.5426,0;7.0608,-3.6828,0;18.8746,6.7714,0;14.4249,4.2815,0;16.6355,3.9454,0;19.49,4.8685,0;18.2308,5.5123,0;19.1823,5.8199,0;-.993,-.5138,0;-.1847,-1.1027,0;-.8833,-1.2124,0;4.9562,-1.9397,0;4.6458,-2.8903,0;4.3257,-2.2598,0;1.9932,-.5163,0;1.1834,-1.1031,0;1.8817,-1.2146,0;7.0651,-1.1399,0;6.0651,-1.1383,0;6.5659,-.6391,0;-4.2782,3.2918,0;-3.327,2.9832,0;-3.6483,3.6131,0;2.7049,-7.417,0;3.5121,-8.0073,0;2.8133,-8.1157,0;21.2863,1.3158,0;21.4955,2.2936,0;21.8798,1.7001,0;-1.412,.7848,0;-1.1034,1.736,0;5.0665,-4.1885,0;5.8736,-4.7788,0;2.4186,.7837,0;2.1109,1.7352,0;8.4788,-2.8962,0;8.1712,-1.9447,0;12.5773,5.1198,0;12.885,4.1683,0;15.7973,2.0979,0;16.7488,2.4055,0;-4.2655,1.7107,0;-4.5868,2.3406,0;4.1024,-7.2002,0;3.2953,-6.6098,0;-2.3632,1.0935,0;-2.0546,2.0446,0;4.4761,-4.9956,0;5.2832,-5.586,0;3.3701,1.0914,0;3.0624,2.0429,0;9.4303,-2.5885,0;9.1226,-1.637,0;11.6258,4.8121,0;11.9335,3.8606,0;16.105,1.1464,0;17.0565,1.4541,0;-3.0057,2.3533,0;-3.3144,1.4021,0;4.6928,-6.3931,0;3.8857,-5.8027,0;4.3216,1.3991,0;4.0139,2.3506,0;10.3818,-2.2808,0;10.0741,-1.3293,0;10.6743,4.5044,0;10.982,3.5529,0;17.3641,.5026,0;17.0422,-.127,0;5.2731,1.7068,0;4.9654,2.6583,0;11.3333,-1.9731,0;11.0256,-1.0216,0;9.7229,4.1967,0;10.0305,3.2452,0;15.7831,.5168,0;16.0908,-.4347,0;6.2246,2.0145,0;5.9169,2.966,0;12.2848,-1.6654,0;11.9771,-.7139,0;8.7714,3.889,0;9.0791,2.9375,0;14.8316,.2091,0;15.1393,-.7424,0;7.1761,2.3222,0;6.8684,3.2736,0;13.2363,-1.3578,0;12.9286,-.4063,0;7.8199,3.5813,0;8.1276,2.6298,0;13.8801,-.0986,0;14.1878,-1.0501,0;19.6296,2.8116,0;20.5811,3.1193,0;20.2734,4.0708,0;19.3219,3.7631,0;15.2225,5.0649,0;15.5302,4.1135,0;17.4332,4.7288,0;17.1255,5.6803,0;16.174,5.3726,0;20.078,1.6429,0;19.2097,7.1425,0;
Duplicates	ChEBI184411_s0_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184250-0000184499/ChEBI184411_s0_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184250-0000184499/ChEBI184411_s0_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184250-0000184499/ChEBI184411_s0_p0.sdf