CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI179004 (95060)

Formula C₄₀H₇₇O₈P

MW 717.02

InChIKey ZHTGIYSOMRWFSN-MYFIFYGHNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 126

Number_Heavy_Atoms 49

Number_Rings 0

Number_Bonds 125

Rotat_Bonds 42

Unbranched_Chain 18

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 14.06

logP 12.2398

PSA 129.17

MR 208.562

ABS 0.17

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -573.44994

PM7_Total_Energy_ev -8497.78069

PM7_Electronic_Energy_ev -106001.03416

PM7_Dipole_Debye 3.46422

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.398

PM7_LUMO_Energy_ev -0.324

PM7_COSMO_Area_square_ang 731.43

PM7_COSMO_Volue_cubic_ang 1032.2

PM7_Electron_Affinity_ev 0.324

PM7_Ionization_Energy_ev 9.398

PM7_Energy_Gap_ev 9.074

PM7_Global_Hardness_ev 4.537

PM7_Global_Softness_ev 0.22040996253030637

PM7_Chemical_Potential_ev -4.861

PM7_Electronigativity_ev 4.861

PM7_Back_Donation_Energy_ev -1.13425

PM7_Electrophilicity_ev 2.604068878113291

OPENEYE_Name [(2~{R})-2-[(~{Z})-octadec-9-enoyl]oxy-3-phosphonooxy-propyl] nonadecanoate

SMILES C(=CCCCCCCCC)CCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCCCCC)COP(=O)(O)O

Canonical_SMILES CCCCCCCCCCCCCCCCCCC(=O)OC[C@@H](OC(=O)CCCCCCC/C=CCCCCCCCC)COP(=O)(O)O

InChI 1/C40H77O8P/c1-3-5-7-9-11-13-15-17-19-21-22-24-26-28-30-32-34-39(41)46-36-38(37-47-49(43,44)45)48-40(42)35-33-31-29-27-25-23-20-18-16-14-12-10-8-6-4-2/h18,20,38H,3-17,19,21-37H2,1-2H3,(H2,43,44,45)/f/h43-44H

InChI_3D 1S/C40H77O8P/c1-3-5-7-9-11-13-15-17-19-21-22-24-26-28-30-32-34-39(41)46-36-38(37-47-49(43,44)45)48-40(42)35-33-31-29-27-25-23-20-18-16-14-12-10-8-6-4-2/h18,20,38H,3-17,19,21-37H2,1-2H3,(H2,43,44,45)/b20-18-/t38-/m1/s1

AuxInfo 1/1/N:6,5,12,11,18,17,24,23,28,26,30,20,32,14,34,8,36,2,37,1,35,33,7,31,13,29,19,27,25,21,22,15,16,9,10,38,39,40,3,4,41,42,43,44,45,46,48,47,49/E:(43,44,45)/F:6,5,12,11,18,17,24,23,28,26,30,20,32,14,34,8,36,2,37,1,35,33,7,31,13,29,19,27,25,21,22,15,16,9,10,38,39,40,3,4,41,42,44,45,43,46,48,47,49/E:(43,44)/rA:126cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;;;;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19s22;s20s23;s21;s24;s27;s28;s29;s30;s31;s32;s33;s34;s35s36;;;s38s39;d3;d4;;;;s3s38;s4s40;s39;d43s44s45s48;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;s39;s40;s44;s45;/rC:;-.5,-.866,0;-3.7679,9.7942,0;-4,6.9282,0;-8.5,-.866,0;11.8205,18.7942,0;-.5,.866,0;-1.5,-.866,0;-2.9019,10.2942,0;-3.5,6.0622,0;-7.5,-.866,0;10.9545,18.2942,0;-1,1.7321,0;-2.5,-.866,0;-2.0359,10.7942,0;-3,5.1962,0;-6.5,-.866,0;10.0885,17.7942,0;-1.5,2.5981,0;-3.5,-.866,0;-1.1699,11.2942,0;-2.5,4.3301,0;-5.5,-.866,0;9.2224,17.2942,0;-2,3.4641,0;-4.5,-.866,0;-.3038,11.7942,0;8.3564,16.7942,0;.5622,12.2942,0;7.4904,16.2942,0;1.4282,12.7942,0;6.6244,15.7942,0;2.2942,13.2942,0;5.7583,15.2942,0;3.1603,13.7942,0;4.8923,14.7942,0;4.0263,14.2942,0;-4.634,8.2942,0;-6.366,7.2942,0;-5.5,7.7942,0;-4.634,10.2942,0;-3.5,7.7942,0;-8.9641,5.7942,0;-8.5981,7.1603,0;-7.5981,5.4282,0;-3.7679,8.7942,0;-5,6.9282,0;-7.232,6.7942,0;-8.0981,6.2942,0;.5,0,0;-.25,-1.299,0;-8.5,-1.366,0;-8.5,-.366,0;-9,-.866,0;12.0705,18.3612,0;11.5705,19.2272,0;12.2535,19.0442,0;-.933,.616,0;-.067,1.116,0;-1.5,-.366,0;-1.5,-1.366,0;-3.1519,10.7272,0;-2.6519,9.8612,0;-3.067,6.3122,0;-3.933,5.8122,0;-7.5,-.366,0;-7.5,-1.366,0;10.7045,18.7272,0;11.2045,17.8612,0;-1.433,1.4821,0;-.567,1.9821,0;-2.5,-1.366,0;-2.5,-.366,0;-2.2859,11.2272,0;-1.7859,10.3612,0;-2.567,5.4462,0;-3.433,4.9462,0;-6.5,-.366,0;-6.5,-1.366,0;9.8385,18.2272,0;10.3385,17.3612,0;-1.933,2.3481,0;-1.067,2.8481,0;-3.5,-1.366,0;-3.5,-.366,0;-1.4199,11.7272,0;-.9199,10.8612,0;-2.067,4.5801,0;-2.933,4.0801,0;-5.5,-.366,0;-5.5,-1.366,0;8.9724,17.7272,0;9.4724,16.8612,0;-2.433,3.2141,0;-1.567,3.7141,0;-4.5,-1.366,0;-4.5,-.366,0;-.5538,12.2272,0;-.0538,11.3612,0;8.6064,16.3612,0;8.1064,17.2272,0;.3122,12.7272,0;.8122,11.8612,0;7.7404,15.8612,0;7.2404,16.7272,0;1.1782,13.2272,0;1.6782,12.3612,0;6.8744,15.3612,0;6.3744,16.2272,0;2.0442,13.7272,0;2.5442,12.8612,0;6.0083,14.8612,0;5.5083,15.7272,0;2.9103,14.2272,0;3.4103,13.3612,0;5.1423,14.3612,0;4.6423,15.2272,0;3.7763,14.7272,0;4.2763,13.8612,0;-4.884,8.7272,0;-4.384,7.8612,0;-6.116,6.8612,0;-6.616,7.7272,0;-5.75,8.2272,0;-9.0981,7.1603,0;-7.0981,5.4282,0;

Duplicates ChEBI179004

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179000-0000179249/ChEBI179004.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179000-0000179249/ChEBI179004.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179000-0000179249/ChEBI179004.sdf

Formula	C₄₀H₇₇O₈P
MW	717.02
InChIKey	ZHTGIYSOMRWFSN-MYFIFYGHNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	126
Number_Heavy_Atoms	49
Number_Rings	0
Number_Bonds	125
Rotat_Bonds	42
Unbranched_Chain	18
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	14.06
logP	12.2398
PSA	129.17
MR	208.562
ABS	0.17
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-573.44994
PM7_Total_Energy_ev	-8497.78069
PM7_Electronic_Energy_ev	-106001.03416
PM7_Dipole_Debye	3.46422
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.398
PM7_LUMO_Energy_ev	-0.324
PM7_COSMO_Area_square_ang	731.43
PM7_COSMO_Volue_cubic_ang	1032.2
PM7_Electron_Affinity_ev	0.324
PM7_Ionization_Energy_ev	9.398
PM7_Energy_Gap_ev	9.074
PM7_Global_Hardness_ev	4.537
PM7_Global_Softness_ev	0.22040996253030637
PM7_Chemical_Potential_ev	-4.861
PM7_Electronigativity_ev	4.861
PM7_Back_Donation_Energy_ev	-1.13425
PM7_Electrophilicity_ev	2.604068878113291
OPENEYE_Name	[(2~{R})-2-[(~{Z})-octadec-9-enoyl]oxy-3-phosphonooxy-propyl] nonadecanoate
SMILES	C(=CCCCCCCCC)CCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCCCCC)COP(=O)(O)O
Canonical_SMILES	CCCCCCCCCCCCCCCCCCC(=O)OC[C@@H](OC(=O)CCCCCCC/C=CCCCCCCCC)COP(=O)(O)O
InChI	1/C40H77O8P/c1-3-5-7-9-11-13-15-17-19-21-22-24-26-28-30-32-34-39(41)46-36-38(37-47-49(43,44)45)48-40(42)35-33-31-29-27-25-23-20-18-16-14-12-10-8-6-4-2/h18,20,38H,3-17,19,21-37H2,1-2H3,(H2,43,44,45)/f/h43-44H
InChI_3D	1S/C40H77O8P/c1-3-5-7-9-11-13-15-17-19-21-22-24-26-28-30-32-34-39(41)46-36-38(37-47-49(43,44)45)48-40(42)35-33-31-29-27-25-23-20-18-16-14-12-10-8-6-4-2/h18,20,38H,3-17,19,21-37H2,1-2H3,(H2,43,44,45)/b20-18-/t38-/m1/s1
AuxInfo	1/1/N:6,5,12,11,18,17,24,23,28,26,30,20,32,14,34,8,36,2,37,1,35,33,7,31,13,29,19,27,25,21,22,15,16,9,10,38,39,40,3,4,41,42,43,44,45,46,48,47,49/E:(43,44,45)/F:6,5,12,11,18,17,24,23,28,26,30,20,32,14,34,8,36,2,37,1,35,33,7,31,13,29,19,27,25,21,22,15,16,9,10,38,39,40,3,4,41,42,44,45,43,46,48,47,49/E:(43,44)/rA:126cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;;;;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19s22;s20s23;s21;s24;s27;s28;s29;s30;s31;s32;s33;s34;s35s36;;;s38s39;d3;d4;;;;s3s38;s4s40;s39;d43s44s45s48;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;s39;s40;s44;s45;/rC:;-.5,-.866,0;-3.7679,9.7942,0;-4,6.9282,0;-8.5,-.866,0;11.8205,18.7942,0;-.5,.866,0;-1.5,-.866,0;-2.9019,10.2942,0;-3.5,6.0622,0;-7.5,-.866,0;10.9545,18.2942,0;-1,1.7321,0;-2.5,-.866,0;-2.0359,10.7942,0;-3,5.1962,0;-6.5,-.866,0;10.0885,17.7942,0;-1.5,2.5981,0;-3.5,-.866,0;-1.1699,11.2942,0;-2.5,4.3301,0;-5.5,-.866,0;9.2224,17.2942,0;-2,3.4641,0;-4.5,-.866,0;-.3038,11.7942,0;8.3564,16.7942,0;.5622,12.2942,0;7.4904,16.2942,0;1.4282,12.7942,0;6.6244,15.7942,0;2.2942,13.2942,0;5.7583,15.2942,0;3.1603,13.7942,0;4.8923,14.7942,0;4.0263,14.2942,0;-4.634,8.2942,0;-6.366,7.2942,0;-5.5,7.7942,0;-4.634,10.2942,0;-3.5,7.7942,0;-8.9641,5.7942,0;-8.5981,7.1603,0;-7.5981,5.4282,0;-3.7679,8.7942,0;-5,6.9282,0;-7.232,6.7942,0;-8.0981,6.2942,0;.5,0,0;-.25,-1.299,0;-8.5,-1.366,0;-8.5,-.366,0;-9,-.866,0;12.0705,18.3612,0;11.5705,19.2272,0;12.2535,19.0442,0;-.933,.616,0;-.067,1.116,0;-1.5,-.366,0;-1.5,-1.366,0;-3.1519,10.7272,0;-2.6519,9.8612,0;-3.067,6.3122,0;-3.933,5.8122,0;-7.5,-.366,0;-7.5,-1.366,0;10.7045,18.7272,0;11.2045,17.8612,0;-1.433,1.4821,0;-.567,1.9821,0;-2.5,-1.366,0;-2.5,-.366,0;-2.2859,11.2272,0;-1.7859,10.3612,0;-2.567,5.4462,0;-3.433,4.9462,0;-6.5,-.366,0;-6.5,-1.366,0;9.8385,18.2272,0;10.3385,17.3612,0;-1.933,2.3481,0;-1.067,2.8481,0;-3.5,-1.366,0;-3.5,-.366,0;-1.4199,11.7272,0;-.9199,10.8612,0;-2.067,4.5801,0;-2.933,4.0801,0;-5.5,-.366,0;-5.5,-1.366,0;8.9724,17.7272,0;9.4724,16.8612,0;-2.433,3.2141,0;-1.567,3.7141,0;-4.5,-1.366,0;-4.5,-.366,0;-.5538,12.2272,0;-.0538,11.3612,0;8.6064,16.3612,0;8.1064,17.2272,0;.3122,12.7272,0;.8122,11.8612,0;7.7404,15.8612,0;7.2404,16.7272,0;1.1782,13.2272,0;1.6782,12.3612,0;6.8744,15.3612,0;6.3744,16.2272,0;2.0442,13.7272,0;2.5442,12.8612,0;6.0083,14.8612,0;5.5083,15.7272,0;2.9103,14.2272,0;3.4103,13.3612,0;5.1423,14.3612,0;4.6423,15.2272,0;3.7763,14.7272,0;4.2763,13.8612,0;-4.884,8.7272,0;-4.384,7.8612,0;-6.116,6.8612,0;-6.616,7.7272,0;-5.75,8.2272,0;-9.0981,7.1603,0;-7.0981,5.4282,0;
Duplicates	ChEBI179004
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179000-0000179249/ChEBI179004.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179000-0000179249/ChEBI179004.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179000-0000179249/ChEBI179004.sdf