CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI184342_s0_p0 (99076)

Formula C₅₀H₈₆NO₁₂P

MW 924.2

InChIKey ROBSJMZZSXGTOF-CRAOSHPYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 150

Number_Heavy_Atoms 64

Number_Rings 2

Number_Bonds 151

Rotat_Bonds 44

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 9.87

logP 13.0794

PSA 207.77

MR 257.513

ABS 0.17

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -707.38346

PM7_Total_Energy_ev -11214.36669

PM7_Electronic_Energy_ev -157778.73231

PM7_Dipole_Debye 4.14736

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.312

PM7_LUMO_Energy_ev -0.592

PM7_COSMO_Area_square_ang 841.52

PM7_COSMO_Volue_cubic_ang 1276.05

PM7_Electron_Affinity_ev 0.592

PM7_Ionization_Energy_ev 8.312

PM7_Energy_Gap_ev 7.72

PM7_Global_Hardness_ev 3.86

PM7_Global_Softness_ev 0.25906735751295334

PM7_Chemical_Potential_ev -4.452

PM7_Electronigativity_ev 4.452

PM7_Back_Donation_Energy_ev -0.965

PM7_Electrophilicity_ev 2.5673968911917098

OPENEYE_Name (2~{R})-2-amino-3-[[(2~{S})-3-[9-(3,4-dimethyl-5-pentyl-2-furyl)nonanoyloxy]-2-[13-(3,4-dimethyl-5-pentyl-2-furyl)tridecanoyloxy]propoxy]-hydroxy-phosphoryl]oxy-propanoic acid

SMILES c1(c(c(oc1CCCCC)CCCCCCCCC(=O)OCC(COP(=O)(O)OCC(C(=O)O)N)OC(=O)CCCCCCCCCCCCc2c(c(c(o2)CCCCC)C)C)C)C

Canonical_SMILES CCCCCc1oc(c(c1C)C)CCCCCCCCCCCCC(=O)O[C@H](CO[P@](=O)(OC[C@H](C(=O)O)N)O)COC(=O)CCCCCCCCc1oc(c(c1C)C)CCCCC

InChI 1/C50H86NO12P/c1-7-9-23-29-44-38(3)40(5)46(62-44)31-25-19-15-13-11-12-14-16-22-28-34-49(53)61-42(36-59-64(56,57)60-37-43(51)50(54)55)35-58-48(52)33-27-21-18-17-20-26-32-47-41(6)39(4)45(63-47)30-24-10-8-2/h42-43H,7-37,51H2,1-6H3,(H,54,55)(H,56,57)/f/h54,56H

InChI_3D 1S/C50H86NO12P/c1-7-9-23-29-44-38(3)40(5)46(62-44)31-25-19-15-13-11-12-14-16-22-28-34-49(53)61-42(36-59-64(56,57)60-37-43(51)50(54)55)35-58-48(52)33-27-21-18-17-20-26-32-47-41(6)39(4)45(63-47)30-24-10-8-2/h42-43H,7-37,51H2,1-6H3,(H,54,55)(H,56,57)/t42-,43+/m0/s1

AuxInfo 1/1/N:17,16,13,12,15,14,25,24,33,32,44,45,42,43,39,41,38,40,35,34,36,37,27,26,29,28,30,31,19,18,21,20,22,23,47,48,46,2,1,4,3,50,49,6,5,8,7,9,10,11,51,52,53,54,58,55,59,60,63,62,61,57,56,64/E:(54,55)(56,57)/F:17,16,13,12,15,14,25,24,33,32,44,45,42,43,39,41,38,40,35,34,36,37,27,26,29,28,30,31,19,18,21,20,22,23,47,48,46,2,1,4,3,50,49,6,5,8,7,9,10,11,51,52,53,58,54,59,55,60,63,62,61,57,56,64/rA:150cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOOOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s2;d1;d2;d3;d4;;;;s1;s2;s3;s4;;;s5;s6;s7;s8;s9;s10;s16;s17;s18;s19;s20;s21;s22;s23;s24s26;s25s27;s28;s29;s30;s31;s34;s35;s36s38;s37;s39;s41;s42;s43s44;;;;s11s46;s47s48;s49;d9;d10;d11;;s5s7;s6s8;s11;;s9s47;s10s50;s46;s48;d55s59s62s63;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;s50;s51;s51;s58;s59;/rC:;6.7062,20.4662,0;1.0015,0,0;7.2926,19.6544,0;-.3065,.9518,0;5.7551,20.1574,0;1.3133,.9518,0;6.7035,18.8443,0;9.8767,3.721,0;10.7034,6.4749,0;12.9689,8.784,0;-.5888,-.8082,0;7.0166,21.4168,0;1.5883,-.8097,0;8.2926,19.6528,0;-3.8026,3.1375,0;1.7195,23.1093,0;-1.2577,1.2604,0;4.948,20.7478,0;2.2648,1.2595,0;7.0112,17.8928,0;8.9252,3.4133,0;10.3957,7.4264,0;-4.1112,2.1863,0;2.5266,22.5189,0;-2.2089,1.5691,0;4.1409,21.3382,0;3.2163,1.5672,0;7.3189,16.9413,0;7.9737,3.1056,0;10.088,8.3779,0;-3.1601,1.8777,0;3.3337,21.9286,0;4.1678,1.8749,0;7.6266,15.9898,0;7.0222,2.7979,0;9.7804,9.3294,0;5.1193,2.1825,0;7.9343,15.0383,0;6.0707,2.4902,0;9.4727,10.2809,0;8.242,14.0869,0;9.165,11.2324,0;8.5496,13.1354,0;8.8573,12.1839,0;14.2281,8.1402,0;11.0375,5.0065,0;12.9404,5.6219,0;13.9204,9.0917,0;11.989,5.3142,0;13.6127,10.0432,0;10.6189,3.0508,0;10.0332,5.7327,0;12.2267,9.4542,0;15.7949,6.5449,0;.5008,1.5426,0;5.7489,19.157,0;12.7596,7.8062,0;15.1511,5.2857,0;10.086,4.6988,0;11.6813,6.2657,0;14.5357,7.1887,0;13.8919,5.9295,0;14.8434,6.2372,0;-.993,-.5138,0;-.1847,-1.1027,0;-.8833,-1.2124,0;6.5413,21.572,0;7.4919,21.2616,0;7.1718,21.8921,0;1.9932,-.5163,0;1.1834,-1.1031,0;1.8817,-1.2146,0;8.2918,19.1528,0;8.2934,20.1528,0;8.7926,19.652,0;-4.2782,3.2918,0;-3.327,2.9832,0;-3.6483,3.6131,0;2.0147,23.5129,0;1.4243,22.7058,0;1.3159,23.4045,0;-1.412,.7848,0;-1.1034,1.736,0;5.2432,21.1514,0;4.6528,20.3442,0;2.1109,1.7352,0;2.4186,.7837,0;7.487,18.0466,0;6.5355,17.739,0;9.0791,2.9375,0;8.7714,3.889,0;9.92,7.2726,0;10.8715,7.5803,0;-4.2655,1.7107,0;-4.5868,2.3406,0;2.2314,22.1154,0;2.8218,22.9225,0;-2.3632,1.0935,0;-2.0546,2.0446,0;4.4361,21.7417,0;3.8457,20.9346,0;3.0624,2.0429,0;3.3701,1.0914,0;7.7946,17.0952,0;6.8432,16.7875,0;8.1276,2.6298,0;7.8199,3.5813,0;9.6123,8.2241,0;10.5638,8.5318,0;-3.0057,2.3533,0;-3.3144,1.4021,0;3.0386,21.525,0;3.6289,22.3321,0;4.0139,2.3506,0;4.3216,1.3991,0;8.1023,16.1437,0;7.1508,15.836,0;7.1761,2.3222,0;6.8684,3.2736,0;9.3046,9.1756,0;10.2561,9.4833,0;4.9654,2.6583,0;5.2731,1.7068,0;8.41,15.1922,0;7.4585,14.8845,0;6.2246,2.0145,0;5.9169,2.966,0;8.9969,10.1271,0;9.9484,10.4347,0;8.7177,14.2407,0;7.7662,13.933,0;8.6893,11.0785,0;9.6407,11.3862,0;9.0254,13.2892,0;8.0739,12.9815,0;8.3816,12.03,0;9.3331,12.3377,0;14.7038,8.294,0;13.7523,7.9864,0;11.1913,4.5307,0;10.8836,5.4822,0;12.7866,6.0976,0;13.0943,5.1461,0;14.3961,9.2455,0;12.1428,4.8384,0;13.1238,10.1478,0;13.9478,10.4143,0;12.2839,7.6523,0;15.64,5.1811,0;

Duplicates ChEBI184342_s0_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184250-0000184499/ChEBI184342_s0_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184250-0000184499/ChEBI184342_s0_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184250-0000184499/ChEBI184342_s0_p0.sdf

Formula	C₅₀H₈₆NO₁₂P
MW	924.2
InChIKey	ROBSJMZZSXGTOF-CRAOSHPYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	150
Number_Heavy_Atoms	64
Number_Rings	2
Number_Bonds	151
Rotat_Bonds	44
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	9.87
logP	13.0794
PSA	207.77
MR	257.513
ABS	0.17
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-707.38346
PM7_Total_Energy_ev	-11214.36669
PM7_Electronic_Energy_ev	-157778.73231
PM7_Dipole_Debye	4.14736
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.312
PM7_LUMO_Energy_ev	-0.592
PM7_COSMO_Area_square_ang	841.52
PM7_COSMO_Volue_cubic_ang	1276.05
PM7_Electron_Affinity_ev	0.592
PM7_Ionization_Energy_ev	8.312
PM7_Energy_Gap_ev	7.72
PM7_Global_Hardness_ev	3.86
PM7_Global_Softness_ev	0.25906735751295334
PM7_Chemical_Potential_ev	-4.452
PM7_Electronigativity_ev	4.452
PM7_Back_Donation_Energy_ev	-0.965
PM7_Electrophilicity_ev	2.5673968911917098
OPENEYE_Name	(2~{R})-2-amino-3-[[(2~{S})-3-[9-(3,4-dimethyl-5-pentyl-2-furyl)nonanoyloxy]-2-[13-(3,4-dimethyl-5-pentyl-2-furyl)tridecanoyloxy]propoxy]-hydroxy-phosphoryl]oxy-propanoic acid
SMILES	c1(c(c(oc1CCCCC)CCCCCCCCC(=O)OCC(COP(=O)(O)OCC(C(=O)O)N)OC(=O)CCCCCCCCCCCCc2c(c(c(o2)CCCCC)C)C)C)C
Canonical_SMILES	CCCCCc1oc(c(c1C)C)CCCCCCCCCCCCC(=O)O[C@H](CO[P@](=O)(OC[C@H](C(=O)O)N)O)COC(=O)CCCCCCCCc1oc(c(c1C)C)CCCCC
InChI	1/C50H86NO12P/c1-7-9-23-29-44-38(3)40(5)46(62-44)31-25-19-15-13-11-12-14-16-22-28-34-49(53)61-42(36-59-64(56,57)60-37-43(51)50(54)55)35-58-48(52)33-27-21-18-17-20-26-32-47-41(6)39(4)45(63-47)30-24-10-8-2/h42-43H,7-37,51H2,1-6H3,(H,54,55)(H,56,57)/f/h54,56H
InChI_3D	1S/C50H86NO12P/c1-7-9-23-29-44-38(3)40(5)46(62-44)31-25-19-15-13-11-12-14-16-22-28-34-49(53)61-42(36-59-64(56,57)60-37-43(51)50(54)55)35-58-48(52)33-27-21-18-17-20-26-32-47-41(6)39(4)45(63-47)30-24-10-8-2/h42-43H,7-37,51H2,1-6H3,(H,54,55)(H,56,57)/t42-,43+/m0/s1
AuxInfo	1/1/N:17,16,13,12,15,14,25,24,33,32,44,45,42,43,39,41,38,40,35,34,36,37,27,26,29,28,30,31,19,18,21,20,22,23,47,48,46,2,1,4,3,50,49,6,5,8,7,9,10,11,51,52,53,54,58,55,59,60,63,62,61,57,56,64/E:(54,55)(56,57)/F:17,16,13,12,15,14,25,24,33,32,44,45,42,43,39,41,38,40,35,34,36,37,27,26,29,28,30,31,19,18,21,20,22,23,47,48,46,2,1,4,3,50,49,6,5,8,7,9,10,11,51,52,53,58,54,59,55,60,63,62,61,57,56,64/rA:150cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOOOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s2;d1;d2;d3;d4;;;;s1;s2;s3;s4;;;s5;s6;s7;s8;s9;s10;s16;s17;s18;s19;s20;s21;s22;s23;s24s26;s25s27;s28;s29;s30;s31;s34;s35;s36s38;s37;s39;s41;s42;s43s44;;;;s11s46;s47s48;s49;d9;d10;d11;;s5s7;s6s8;s11;;s9s47;s10s50;s46;s48;d55s59s62s63;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;s50;s51;s51;s58;s59;/rC:;6.7062,20.4662,0;1.0015,0,0;7.2926,19.6544,0;-.3065,.9518,0;5.7551,20.1574,0;1.3133,.9518,0;6.7035,18.8443,0;9.8767,3.721,0;10.7034,6.4749,0;12.9689,8.784,0;-.5888,-.8082,0;7.0166,21.4168,0;1.5883,-.8097,0;8.2926,19.6528,0;-3.8026,3.1375,0;1.7195,23.1093,0;-1.2577,1.2604,0;4.948,20.7478,0;2.2648,1.2595,0;7.0112,17.8928,0;8.9252,3.4133,0;10.3957,7.4264,0;-4.1112,2.1863,0;2.5266,22.5189,0;-2.2089,1.5691,0;4.1409,21.3382,0;3.2163,1.5672,0;7.3189,16.9413,0;7.9737,3.1056,0;10.088,8.3779,0;-3.1601,1.8777,0;3.3337,21.9286,0;4.1678,1.8749,0;7.6266,15.9898,0;7.0222,2.7979,0;9.7804,9.3294,0;5.1193,2.1825,0;7.9343,15.0383,0;6.0707,2.4902,0;9.4727,10.2809,0;8.242,14.0869,0;9.165,11.2324,0;8.5496,13.1354,0;8.8573,12.1839,0;14.2281,8.1402,0;11.0375,5.0065,0;12.9404,5.6219,0;13.9204,9.0917,0;11.989,5.3142,0;13.6127,10.0432,0;10.6189,3.0508,0;10.0332,5.7327,0;12.2267,9.4542,0;15.7949,6.5449,0;.5008,1.5426,0;5.7489,19.157,0;12.7596,7.8062,0;15.1511,5.2857,0;10.086,4.6988,0;11.6813,6.2657,0;14.5357,7.1887,0;13.8919,5.9295,0;14.8434,6.2372,0;-.993,-.5138,0;-.1847,-1.1027,0;-.8833,-1.2124,0;6.5413,21.572,0;7.4919,21.2616,0;7.1718,21.8921,0;1.9932,-.5163,0;1.1834,-1.1031,0;1.8817,-1.2146,0;8.2918,19.1528,0;8.2934,20.1528,0;8.7926,19.652,0;-4.2782,3.2918,0;-3.327,2.9832,0;-3.6483,3.6131,0;2.0147,23.5129,0;1.4243,22.7058,0;1.3159,23.4045,0;-1.412,.7848,0;-1.1034,1.736,0;5.2432,21.1514,0;4.6528,20.3442,0;2.1109,1.7352,0;2.4186,.7837,0;7.487,18.0466,0;6.5355,17.739,0;9.0791,2.9375,0;8.7714,3.889,0;9.92,7.2726,0;10.8715,7.5803,0;-4.2655,1.7107,0;-4.5868,2.3406,0;2.2314,22.1154,0;2.8218,22.9225,0;-2.3632,1.0935,0;-2.0546,2.0446,0;4.4361,21.7417,0;3.8457,20.9346,0;3.0624,2.0429,0;3.3701,1.0914,0;7.7946,17.0952,0;6.8432,16.7875,0;8.1276,2.6298,0;7.8199,3.5813,0;9.6123,8.2241,0;10.5638,8.5318,0;-3.0057,2.3533,0;-3.3144,1.4021,0;3.0386,21.525,0;3.6289,22.3321,0;4.0139,2.3506,0;4.3216,1.3991,0;8.1023,16.1437,0;7.1508,15.836,0;7.1761,2.3222,0;6.8684,3.2736,0;9.3046,9.1756,0;10.2561,9.4833,0;4.9654,2.6583,0;5.2731,1.7068,0;8.41,15.1922,0;7.4585,14.8845,0;6.2246,2.0145,0;5.9169,2.966,0;8.9969,10.1271,0;9.9484,10.4347,0;8.7177,14.2407,0;7.7662,13.933,0;8.6893,11.0785,0;9.6407,11.3862,0;9.0254,13.2892,0;8.0739,12.9815,0;8.3816,12.03,0;9.3331,12.3377,0;14.7038,8.294,0;13.7523,7.9864,0;11.1913,4.5307,0;10.8836,5.4822,0;12.7866,6.0976,0;13.0943,5.1461,0;14.3961,9.2455,0;12.1428,4.8384,0;13.1238,10.1478,0;13.9478,10.4143,0;12.2839,7.6523,0;15.64,5.1811,0;
Duplicates	ChEBI184342_s0_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184250-0000184499/ChEBI184342_s0_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184250-0000184499/ChEBI184342_s0_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184250-0000184499/ChEBI184342_s0_p0.sdf