CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI185134_s0_p0 (99796)

Formula C₃₄H₆₀NO₁₂P

MW 705.82

InChIKey OAWJRISMKSJRGX-DHZUSWRQNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 108

Number_Heavy_Atoms 48

Number_Rings 0

Number_Bonds 107

Rotat_Bonds 38

Unbranched_Chain 15

Chiral_Centers 2

ONatoms 13

HB_Donor 3

HB_Acceptor 8

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 7

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 13

Lipinski_Violations 2

XLogP3 0

XLogP 4.46

logP 7.2234

PSA 215.63

MR 184.523

ABS 0.17

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -648.68996

PM7_Total_Energy_ev -8896.58687

PM7_Electronic_Energy_ev -100724.37261

PM7_Dipole_Debye 6.38115

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.215

PM7_LUMO_Energy_ev -1.289

PM7_COSMO_Area_square_ang 680.2

PM7_COSMO_Volue_cubic_ang 953.06

PM7_Electron_Affinity_ev 1.289

PM7_Ionization_Energy_ev 10.215

PM7_Energy_Gap_ev 8.926

PM7_Global_Hardness_ev 4.463

PM7_Global_Softness_ev 0.22406453058480844

PM7_Chemical_Potential_ev -5.752

PM7_Electronigativity_ev 5.752

PM7_Back_Donation_Energy_ev -1.11575

PM7_Electrophilicity_ev 3.706643961460901

OPENEYE_Name (2~{S})-2-amino-3-[[(2~{R})-2-[(~{E})-9,12-dioxododec-10-enoyl]oxy-3-hexadecanoyloxy-propoxy]-hydroxy-phosphoryl]oxy-propanoic acid

SMILES C(=CC(=O)CCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCC)COP(=O)(O)OCC(C(=O)O)N)C=O

Canonical_SMILES CCCCCCCCCCCCCCCC(=O)OC[C@@H](OC(=O)CCCCCCCC(=O)/C=C/C=O)CO[P@](=O)(OC[C@@H](C(=O)O)N)O

InChI 1/C34H60NO12P/c1-2-3-4-5-6-7-8-9-10-11-12-15-18-23-32(38)44-26-30(27-45-48(42,43)46-28-31(35)34(40)41)47-33(39)24-19-16-13-14-17-21-29(37)22-20-25-36/h20,22,25,30-31H,2-19,21,23-24,26-28,35H2,1H3,(H,40,41)(H,42,43)/f/h40,42H

InChI_3D 1S/C34H60NO12P/c1-2-3-4-5-6-7-8-9-10-11-12-15-18-23-32(38)44-26-30(27-45-48(42,43)46-28-31(35)34(40)41)47-33(39)24-19-16-13-14-17-21-29(37)22-20-25-36/h20,22,25,30-31H,2-19,21,23-24,26-28,35H2,1H3,(H,40,41)(H,42,43)/b22-20+/t30-,31+/m1/s1

AuxInfo 1/1/N:8,12,16,20,23,25,27,29,28,26,24,22,21,17,18,19,13,14,15,1,9,2,10,11,3,31,32,30,4,34,33,5,6,7,35,36,37,38,39,40,42,41,43,44,47,46,45,48/E:(40,41)(42,43)/F:8,12,16,20,23,25,27,29,28,26,24,22,21,17,18,19,13,14,15,1,9,2,10,11,3,31,32,30,4,34,33,5,6,7,35,36,37,38,39,42,40,43,41,44,47,46,45,48/rA:108cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOOOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;s1;s2;;;;;s4;s5;s6;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17s19;s18;s20;s22;s23;s24;s25;s26;s27s28;;;;s7s30;s31s32;s33;d3;d4;d5;d6;d7;;s7;;s5s31;s6s34;s30;s32;d41s43s46s47;s1;s2;s3;s8;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;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;s34;s35;s35;s42;s43;/rC:;-.5,-.866,0;-.5,.866,0;0,-1.7321,0;10.366,-.0981,0;8,-1.732,0;6.5,-4.5981,0;10.366,14.9019,0;1,-1.7321,0;10.366,.9019,0;7,-1.732,0;10.366,13.9019,0;2,-1.7321,0;10.366,1.9019,0;6,-1.732,0;10.366,12.9019,0;3,-1.7321,0;10.366,2.9019,0;5,-1.732,0;10.366,11.9019,0;4,-1.7321,0;10.366,3.9019,0;10.366,10.9019,0;10.366,4.9019,0;10.366,9.9019,0;10.366,5.9019,0;10.366,8.9019,0;10.366,6.9019,0;10.366,7.9019,0;7.5,-5.5981,0;9.5,-1.5981,0;9.5,-3.5981,0;6.5,-5.5981,0;9.5,-2.5981,0;5.5,-5.5981,0;-1.5,.866,0;-.5,-2.5981,0;11.232,-.5981,0;8.5,-.866,0;5.634,-4.0981,0;9.5,-6.5981,0;7.366,-4.0981,0;10.5,-5.5981,0;9.5,-.5981,0;8.5,-2.5981,0;8.5,-5.5981,0;9.5,-4.5981,0;9.5,-5.5981,0;.5,0,0;-1,-.866,0;-.25,1.299,0;10.866,14.9019,0;9.866,14.9019,0;10.366,15.4019,0;1,-2.2321,0;1,-1.2321,0;10.866,.9019,0;9.866,.9019,0;7,-1.232,0;7,-2.232,0;9.866,13.9019,0;10.866,13.9019,0;2,-2.2321,0;2,-1.2321,0;10.866,1.9019,0;9.866,1.9019,0;6,-1.232,0;6,-2.232,0;9.866,12.9019,0;10.866,12.9019,0;3,-2.2321,0;3,-1.2321,0;10.866,2.9019,0;9.866,2.9019,0;5,-1.232,0;5,-2.232,0;9.866,11.9019,0;10.866,11.9019,0;4,-2.2321,0;4,-1.2321,0;10.866,3.9019,0;9.866,3.9019,0;9.866,10.9019,0;10.866,10.9019,0;10.866,4.9019,0;9.866,4.9019,0;9.866,9.9019,0;10.866,9.9019,0;10.866,5.9019,0;9.866,5.9019,0;9.866,8.9019,0;10.866,8.9019,0;10.866,6.9019,0;9.866,6.9019,0;9.866,7.9019,0;10.866,7.9019,0;7.5,-6.0981,0;7.5,-5.0981,0;10,-1.5981,0;9,-1.5981,0;9,-3.5981,0;10,-3.5981,0;6.5,-6.0981,0;10,-2.5981,0;5.25,-5.1651,0;5.25,-6.0311,0;7.366,-3.5981,0;10.75,-6.0311,0;

Duplicates ChEBI185134_s0_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185000-0000185249/ChEBI185134_s0_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185000-0000185249/ChEBI185134_s0_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185000-0000185249/ChEBI185134_s0_p0.sdf

Formula	C₃₄H₆₀NO₁₂P
MW	705.82
InChIKey	OAWJRISMKSJRGX-DHZUSWRQNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	108
Number_Heavy_Atoms	48
Number_Rings	0
Number_Bonds	107
Rotat_Bonds	38
Unbranched_Chain	15
Chiral_Centers	2
ONatoms	13
HB_Donor	3
HB_Acceptor	8
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	7
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	13
Lipinski_Violations	2
XLogP3	0
XLogP	4.46
logP	7.2234
PSA	215.63
MR	184.523
ABS	0.17
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-648.68996
PM7_Total_Energy_ev	-8896.58687
PM7_Electronic_Energy_ev	-100724.37261
PM7_Dipole_Debye	6.38115
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.215
PM7_LUMO_Energy_ev	-1.289
PM7_COSMO_Area_square_ang	680.2
PM7_COSMO_Volue_cubic_ang	953.06
PM7_Electron_Affinity_ev	1.289
PM7_Ionization_Energy_ev	10.215
PM7_Energy_Gap_ev	8.926
PM7_Global_Hardness_ev	4.463
PM7_Global_Softness_ev	0.22406453058480844
PM7_Chemical_Potential_ev	-5.752
PM7_Electronigativity_ev	5.752
PM7_Back_Donation_Energy_ev	-1.11575
PM7_Electrophilicity_ev	3.706643961460901
OPENEYE_Name	(2~{S})-2-amino-3-[[(2~{R})-2-[(~{E})-9,12-dioxododec-10-enoyl]oxy-3-hexadecanoyloxy-propoxy]-hydroxy-phosphoryl]oxy-propanoic acid
SMILES	C(=CC(=O)CCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCC)COP(=O)(O)OCC(C(=O)O)N)C=O
Canonical_SMILES	CCCCCCCCCCCCCCCC(=O)OC[C@@H](OC(=O)CCCCCCCC(=O)/C=C/C=O)CO[P@](=O)(OC[C@@H](C(=O)O)N)O
InChI	1/C34H60NO12P/c1-2-3-4-5-6-7-8-9-10-11-12-15-18-23-32(38)44-26-30(27-45-48(42,43)46-28-31(35)34(40)41)47-33(39)24-19-16-13-14-17-21-29(37)22-20-25-36/h20,22,25,30-31H,2-19,21,23-24,26-28,35H2,1H3,(H,40,41)(H,42,43)/f/h40,42H
InChI_3D	1S/C34H60NO12P/c1-2-3-4-5-6-7-8-9-10-11-12-15-18-23-32(38)44-26-30(27-45-48(42,43)46-28-31(35)34(40)41)47-33(39)24-19-16-13-14-17-21-29(37)22-20-25-36/h20,22,25,30-31H,2-19,21,23-24,26-28,35H2,1H3,(H,40,41)(H,42,43)/b22-20+/t30-,31+/m1/s1
AuxInfo	1/1/N:8,12,16,20,23,25,27,29,28,26,24,22,21,17,18,19,13,14,15,1,9,2,10,11,3,31,32,30,4,34,33,5,6,7,35,36,37,38,39,40,42,41,43,44,47,46,45,48/E:(40,41)(42,43)/F:8,12,16,20,23,25,27,29,28,26,24,22,21,17,18,19,13,14,15,1,9,2,10,11,3,31,32,30,4,34,33,5,6,7,35,36,37,38,39,42,40,43,41,44,47,46,45,48/rA:108cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOOOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;s1;s2;;;;;s4;s5;s6;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17s19;s18;s20;s22;s23;s24;s25;s26;s27s28;;;;s7s30;s31s32;s33;d3;d4;d5;d6;d7;;s7;;s5s31;s6s34;s30;s32;d41s43s46s47;s1;s2;s3;s8;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;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;s34;s35;s35;s42;s43;/rC:;-.5,-.866,0;-.5,.866,0;0,-1.7321,0;10.366,-.0981,0;8,-1.732,0;6.5,-4.5981,0;10.366,14.9019,0;1,-1.7321,0;10.366,.9019,0;7,-1.732,0;10.366,13.9019,0;2,-1.7321,0;10.366,1.9019,0;6,-1.732,0;10.366,12.9019,0;3,-1.7321,0;10.366,2.9019,0;5,-1.732,0;10.366,11.9019,0;4,-1.7321,0;10.366,3.9019,0;10.366,10.9019,0;10.366,4.9019,0;10.366,9.9019,0;10.366,5.9019,0;10.366,8.9019,0;10.366,6.9019,0;10.366,7.9019,0;7.5,-5.5981,0;9.5,-1.5981,0;9.5,-3.5981,0;6.5,-5.5981,0;9.5,-2.5981,0;5.5,-5.5981,0;-1.5,.866,0;-.5,-2.5981,0;11.232,-.5981,0;8.5,-.866,0;5.634,-4.0981,0;9.5,-6.5981,0;7.366,-4.0981,0;10.5,-5.5981,0;9.5,-.5981,0;8.5,-2.5981,0;8.5,-5.5981,0;9.5,-4.5981,0;9.5,-5.5981,0;.5,0,0;-1,-.866,0;-.25,1.299,0;10.866,14.9019,0;9.866,14.9019,0;10.366,15.4019,0;1,-2.2321,0;1,-1.2321,0;10.866,.9019,0;9.866,.9019,0;7,-1.232,0;7,-2.232,0;9.866,13.9019,0;10.866,13.9019,0;2,-2.2321,0;2,-1.2321,0;10.866,1.9019,0;9.866,1.9019,0;6,-1.232,0;6,-2.232,0;9.866,12.9019,0;10.866,12.9019,0;3,-2.2321,0;3,-1.2321,0;10.866,2.9019,0;9.866,2.9019,0;5,-1.232,0;5,-2.232,0;9.866,11.9019,0;10.866,11.9019,0;4,-2.2321,0;4,-1.2321,0;10.866,3.9019,0;9.866,3.9019,0;9.866,10.9019,0;10.866,10.9019,0;10.866,4.9019,0;9.866,4.9019,0;9.866,9.9019,0;10.866,9.9019,0;10.866,5.9019,0;9.866,5.9019,0;9.866,8.9019,0;10.866,8.9019,0;10.866,6.9019,0;9.866,6.9019,0;9.866,7.9019,0;10.866,7.9019,0;7.5,-6.0981,0;7.5,-5.0981,0;10,-1.5981,0;9,-1.5981,0;9,-3.5981,0;10,-3.5981,0;6.5,-6.0981,0;10,-2.5981,0;5.25,-5.1651,0;5.25,-6.0311,0;7.366,-3.5981,0;10.75,-6.0311,0;
Duplicates	ChEBI185134_s0_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185000-0000185249/ChEBI185134_s0_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185000-0000185249/ChEBI185134_s0_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185000-0000185249/ChEBI185134_s0_p0.sdf