CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI180751 (96534)

Formula C₃₉H₇₅O₈P

MW 702.99

InChIKey CHJFGLFFOBSASU-DBVKRTKPNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 123

Number_Heavy_Atoms 48

Number_Rings 0

Number_Bonds 122

Rotat_Bonds 41

Unbranched_Chain 17

Chiral_Centers 1

ONatoms 8

HB_Donor 2

HB_Acceptor 5

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 8

Lipinski_Violations 2

XLogP3 0

XLogP 13.56

logP 11.8497

PSA 129.17

MR 203.755

ABS 0.17

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -570.29404

PM7_Total_Energy_ev -8347.79818

PM7_Electronic_Energy_ev -103639.79596

PM7_Dipole_Debye 1.2724

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.535

PM7_LUMO_Energy_ev -0.452

PM7_COSMO_Area_square_ang 695.07

PM7_COSMO_Volue_cubic_ang 1012.71

PM7_Electron_Affinity_ev 0.452

PM7_Ionization_Energy_ev 9.535

PM7_Energy_Gap_ev 9.083

PM7_Global_Hardness_ev 4.5415

PM7_Global_Softness_ev 0.2201915666629968

PM7_Chemical_Potential_ev -4.9935

PM7_Electronigativity_ev 4.9935

PM7_Back_Donation_Energy_ev -1.135375

PM7_Electrophilicity_ev 2.7452430089177584

OPENEYE_Name [(1~{R})-1-[[(~{Z})-octadec-11-enoyl]oxymethyl]-2-phosphonooxy-ethyl] octadecanoate

SMILES C(=CCCCCCCCCCC(=O)OCC(COP(=O)(O)O)OC(=O)CCCCCCCCCCCCCCCCC)CCCCCC

Canonical_SMILES CCCCCCCCCCCCCCCCCC(=O)O[C@@H](COP(=O)(O)O)COC(=O)CCCCCCCCC/C=CCCCCCC

InChI 1/C39H75O8P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-38(40)45-35-37(36-46-48(42,43)44)47-39(41)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h13,15,37H,3-12,14,16-36H2,1-2H3,(H2,42,43,44)/f/h42-43H

InChI_3D 1S/C39H75O8P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-38(40)45-35-37(36-46-48(42,43)44)47-39(41)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h13,15,37H,3-12,14,16-36H2,1-2H3,(H2,42,43,44)/b15-13-/t37-/m1/s1

AuxInfo 1/1/N:5,6,11,12,17,18,19,23,13,27,7,30,1,32,2,34,8,36,14,35,20,33,24,31,28,29,25,26,21,22,15,16,9,10,37,38,39,3,4,40,41,42,43,44,45,47,46,48/E:(42,43,44)/F:5,6,11,12,17,18,19,23,13,27,7,30,1,32,2,34,8,36,14,35,20,33,24,31,28,29,25,26,21,22,15,16,9,10,37,38,39,3,4,40,41,43,44,42,45,47,46,48/E:(42,43)/rA:123cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;;;;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13s17;s14;s15;s16;s18;s20;s21;s22;s23;s24s25;s26;s27;s29;s30;s31;s32;s33;s34s35;;;s37s38;d3;d4;;;;s3s37;s4s39;s38;d42s43s44s47;s1;s2;s5;s5;s5;s6;s6;s6;s7;s7;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;s33;s34;s34;s35;s35;s36;s36;s37;s37;s38;s38;s39;s43;s44;/rC:;-.5,-.866,0;-10.5,-.866,0;-12.134,1.5,0;-3,5.1962,0;-12.134,18.5,0;-.5,.866,0;-1.5,-.866,0;-9.5,-.866,0;-12.134,2.5,0;-2.5,4.3301,0;-12.134,17.5,0;-1,1.7321,0;-2.5,-.866,0;-8.5,-.866,0;-12.134,3.5,0;-2,3.4641,0;-12.134,16.5,0;-1.5,2.5981,0;-3.5,-.866,0;-7.5,-.866,0;-12.134,4.5,0;-12.134,15.5,0;-4.5,-.866,0;-6.5,-.866,0;-12.134,5.5,0;-12.134,14.5,0;-5.5,-.866,0;-12.134,6.5,0;-12.134,13.5,0;-12.134,7.5,0;-12.134,12.5,0;-12.134,8.5,0;-12.134,11.5,0;-12.134,9.5,0;-12.134,10.5,0;-12,0,0;-14,0,0;-13,0,0;-11,-1.7321,0;-11.268,1,0;-17,0,0;-16,-1,0;-16,1,0;-11,0,0;-13,1,0;-15,0,0;-16,0,0;.5,0,0;-.25,-1.299,0;-2.567,5.4462,0;-3.433,4.9462,0;-3.25,5.6292,0;-11.634,18.5,0;-12.634,18.5,0;-12.134,19,0;-.933,.616,0;-.067,1.116,0;-1.5,-.366,0;-1.5,-1.366,0;-9.5,-1.366,0;-9.5,-.366,0;-11.634,2.5,0;-12.634,2.5,0;-2.933,4.0801,0;-2.067,4.5801,0;-12.634,17.5,0;-11.634,17.5,0;-.567,1.9821,0;-1.433,1.4821,0;-2.5,-.366,0;-2.5,-1.366,0;-8.5,-1.366,0;-8.5,-.366,0;-11.634,3.5,0;-12.634,3.5,0;-2.433,3.2141,0;-1.567,3.7141,0;-12.634,16.5,0;-11.634,16.5,0;-1.067,2.8481,0;-1.933,2.3481,0;-3.5,-.366,0;-3.5,-1.366,0;-7.5,-1.366,0;-7.5,-.366,0;-11.634,4.5,0;-12.634,4.5,0;-12.634,15.5,0;-11.634,15.5,0;-4.5,-.366,0;-4.5,-1.366,0;-6.5,-1.366,0;-6.5,-.366,0;-11.634,5.5,0;-12.634,5.5,0;-12.634,14.5,0;-11.634,14.5,0;-5.5,-.366,0;-5.5,-1.366,0;-11.634,6.5,0;-12.634,6.5,0;-12.634,13.5,0;-11.634,13.5,0;-11.634,7.5,0;-12.634,7.5,0;-12.634,12.5,0;-11.634,12.5,0;-11.634,8.5,0;-12.634,8.5,0;-12.634,11.5,0;-11.634,11.5,0;-11.634,9.5,0;-12.634,9.5,0;-12.634,10.5,0;-11.634,10.5,0;-12,-.5,0;-12,.5,0;-14,.5,0;-14,-.5,0;-13,-.5,0;-16.433,-1.25,0;-15.567,1.25,0;

Duplicates ChEBI180751

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180750-0000180999/ChEBI180751.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180750-0000180999/ChEBI180751.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180750-0000180999/ChEBI180751.sdf

Formula	C₃₉H₇₅O₈P
MW	702.99
InChIKey	CHJFGLFFOBSASU-DBVKRTKPNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	123
Number_Heavy_Atoms	48
Number_Rings	0
Number_Bonds	122
Rotat_Bonds	41
Unbranched_Chain	17
Chiral_Centers	1
ONatoms	8
HB_Donor	2
HB_Acceptor	5
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	8
Lipinski_Violations	2
XLogP3	0
XLogP	13.56
logP	11.8497
PSA	129.17
MR	203.755
ABS	0.17
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-570.29404
PM7_Total_Energy_ev	-8347.79818
PM7_Electronic_Energy_ev	-103639.79596
PM7_Dipole_Debye	1.2724
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.535
PM7_LUMO_Energy_ev	-0.452
PM7_COSMO_Area_square_ang	695.07
PM7_COSMO_Volue_cubic_ang	1012.71
PM7_Electron_Affinity_ev	0.452
PM7_Ionization_Energy_ev	9.535
PM7_Energy_Gap_ev	9.083
PM7_Global_Hardness_ev	4.5415
PM7_Global_Softness_ev	0.2201915666629968
PM7_Chemical_Potential_ev	-4.9935
PM7_Electronigativity_ev	4.9935
PM7_Back_Donation_Energy_ev	-1.135375
PM7_Electrophilicity_ev	2.7452430089177584
OPENEYE_Name	[(1~{R})-1-[[(~{Z})-octadec-11-enoyl]oxymethyl]-2-phosphonooxy-ethyl] octadecanoate
SMILES	C(=CCCCCCCCCCC(=O)OCC(COP(=O)(O)O)OC(=O)CCCCCCCCCCCCCCCCC)CCCCCC
Canonical_SMILES	CCCCCCCCCCCCCCCCCC(=O)O[C@@H](COP(=O)(O)O)COC(=O)CCCCCCCCC/C=CCCCCCC
InChI	1/C39H75O8P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-38(40)45-35-37(36-46-48(42,43)44)47-39(41)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h13,15,37H,3-12,14,16-36H2,1-2H3,(H2,42,43,44)/f/h42-43H
InChI_3D	1S/C39H75O8P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-38(40)45-35-37(36-46-48(42,43)44)47-39(41)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h13,15,37H,3-12,14,16-36H2,1-2H3,(H2,42,43,44)/b15-13-/t37-/m1/s1
AuxInfo	1/1/N:5,6,11,12,17,18,19,23,13,27,7,30,1,32,2,34,8,36,14,35,20,33,24,31,28,29,25,26,21,22,15,16,9,10,37,38,39,3,4,40,41,42,43,44,45,47,46,48/E:(42,43,44)/F:5,6,11,12,17,18,19,23,13,27,7,30,1,32,2,34,8,36,14,35,20,33,24,31,28,29,25,26,21,22,15,16,9,10,37,38,39,3,4,40,41,43,44,42,45,47,46,48/E:(42,43)/rA:123cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;;;;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13s17;s14;s15;s16;s18;s20;s21;s22;s23;s24s25;s26;s27;s29;s30;s31;s32;s33;s34s35;;;s37s38;d3;d4;;;;s3s37;s4s39;s38;d42s43s44s47;s1;s2;s5;s5;s5;s6;s6;s6;s7;s7;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;s33;s34;s34;s35;s35;s36;s36;s37;s37;s38;s38;s39;s43;s44;/rC:;-.5,-.866,0;-10.5,-.866,0;-12.134,1.5,0;-3,5.1962,0;-12.134,18.5,0;-.5,.866,0;-1.5,-.866,0;-9.5,-.866,0;-12.134,2.5,0;-2.5,4.3301,0;-12.134,17.5,0;-1,1.7321,0;-2.5,-.866,0;-8.5,-.866,0;-12.134,3.5,0;-2,3.4641,0;-12.134,16.5,0;-1.5,2.5981,0;-3.5,-.866,0;-7.5,-.866,0;-12.134,4.5,0;-12.134,15.5,0;-4.5,-.866,0;-6.5,-.866,0;-12.134,5.5,0;-12.134,14.5,0;-5.5,-.866,0;-12.134,6.5,0;-12.134,13.5,0;-12.134,7.5,0;-12.134,12.5,0;-12.134,8.5,0;-12.134,11.5,0;-12.134,9.5,0;-12.134,10.5,0;-12,0,0;-14,0,0;-13,0,0;-11,-1.7321,0;-11.268,1,0;-17,0,0;-16,-1,0;-16,1,0;-11,0,0;-13,1,0;-15,0,0;-16,0,0;.5,0,0;-.25,-1.299,0;-2.567,5.4462,0;-3.433,4.9462,0;-3.25,5.6292,0;-11.634,18.5,0;-12.634,18.5,0;-12.134,19,0;-.933,.616,0;-.067,1.116,0;-1.5,-.366,0;-1.5,-1.366,0;-9.5,-1.366,0;-9.5,-.366,0;-11.634,2.5,0;-12.634,2.5,0;-2.933,4.0801,0;-2.067,4.5801,0;-12.634,17.5,0;-11.634,17.5,0;-.567,1.9821,0;-1.433,1.4821,0;-2.5,-.366,0;-2.5,-1.366,0;-8.5,-1.366,0;-8.5,-.366,0;-11.634,3.5,0;-12.634,3.5,0;-2.433,3.2141,0;-1.567,3.7141,0;-12.634,16.5,0;-11.634,16.5,0;-1.067,2.8481,0;-1.933,2.3481,0;-3.5,-.366,0;-3.5,-1.366,0;-7.5,-1.366,0;-7.5,-.366,0;-11.634,4.5,0;-12.634,4.5,0;-12.634,15.5,0;-11.634,15.5,0;-4.5,-.366,0;-4.5,-1.366,0;-6.5,-1.366,0;-6.5,-.366,0;-11.634,5.5,0;-12.634,5.5,0;-12.634,14.5,0;-11.634,14.5,0;-5.5,-.366,0;-5.5,-1.366,0;-11.634,6.5,0;-12.634,6.5,0;-12.634,13.5,0;-11.634,13.5,0;-11.634,7.5,0;-12.634,7.5,0;-12.634,12.5,0;-11.634,12.5,0;-11.634,8.5,0;-12.634,8.5,0;-12.634,11.5,0;-11.634,11.5,0;-11.634,9.5,0;-12.634,9.5,0;-12.634,10.5,0;-11.634,10.5,0;-12,-.5,0;-12,.5,0;-14,.5,0;-14,-.5,0;-13,-.5,0;-16.433,-1.25,0;-15.567,1.25,0;
Duplicates	ChEBI180751
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180750-0000180999/ChEBI180751.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180750-0000180999/ChEBI180751.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180750-0000180999/ChEBI180751.sdf