CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI178498 (94630)

Formula C₃₈H₇₃O₈P

MW 688.96

InChIKey LSIXFUXLNCRJOF-HCXDKFGHNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 120

Number_Heavy_Atoms 47

Number_Rings 0

Number_Bonds 119

Rotat_Bonds 40

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 13.07

logP 11.4596

PSA 129.17

MR 198.948

ABS 0.17

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -564.86088

PM7_Total_Energy_ev -8197.68048

PM7_Electronic_Energy_ev -106990.96313

PM7_Dipole_Debye 2.20381

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.646

PM7_LUMO_Energy_ev -0.394

PM7_COSMO_Area_square_ang 633.13

PM7_COSMO_Volue_cubic_ang 1016.29

PM7_Electron_Affinity_ev 0.394

PM7_Ionization_Energy_ev 9.646

PM7_Energy_Gap_ev 9.252

PM7_Global_Hardness_ev 4.626

PM7_Global_Softness_ev 0.21616947686986598

PM7_Chemical_Potential_ev -5.02

PM7_Electronigativity_ev 5.02

PM7_Back_Donation_Energy_ev -1.1565

PM7_Electrophilicity_ev 2.7237786424556854

OPENEYE_Name [(1~{R})-1-(hexadecanoyloxymethyl)-2-phosphonooxy-ethyl] (~{Z})-nonadec-9-enoate

SMILES C(=CCCCCCCCCC)CCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCC)COP(=O)(O)O

Canonical_SMILES CCCCCCCCCCCCCCCC(=O)OC[C@@H](OC(=O)CCCCCCC/C=CCCCCCCCCC)COP(=O)(O)O

InChI 1/C38H73O8P/c1-3-5-7-9-11-13-15-17-18-19-21-23-25-27-29-31-33-38(40)46-36(35-45-47(41,42)43)34-44-37(39)32-30-28-26-24-22-20-16-14-12-10-8-6-4-2/h18-19,36H,3-17,20-35H2,1-2H3,(H2,41,42,43)/f/h41-42H

InChI_3D 1S/C38H73O8P/c1-3-5-7-9-11-13-15-17-18-19-21-23-25-27-29-31-33-38(40)46-36(35-45-47(41,42)43)34-44-37(39)32-30-28-26-24-22-20-16-14-12-10-8-6-4-2/h18-19,36H,3-17,20-35H2,1-2H3,(H2,41,42,43)/b19-18-/t36-/m1/s1

AuxInfo 1/1/N:5,6,11,12,17,18,23,24,28,29,26,31,20,33,14,35,8,2,1,34,7,32,13,30,19,27,25,21,22,15,16,9,10,36,37,38,3,4,39,40,41,42,43,44,46,45,47/E:(41,42,43)/F:5,6,11,12,17,18,23,24,28,29,26,31,20,33,14,35,8,2,1,34,7,32,13,30,19,27,25,21,22,15,16,9,10,36,37,38,3,4,39,40,42,43,41,44,46,45,47/E:(41,42)/rA:120cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;;;;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19s22;s20;s21;s23s26;s24;s27;s29;s30;s31;s32;s33s34;;;s36s37;d3;d4;;;;s3s36;s4s38;s37;d41s42s43s46;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;s42;s43;/rC:;-.5,-.866,0;-2.9019,8.2942,0;-4,6.9282,0;4,-8.6603,0;10.0885,15.7942,0;-.5,.866,0;0,-1.7321,0;-2.0359,8.7942,0;-3.5,6.0622,0;3.5,-7.7942,0;9.2224,15.2942,0;-1,1.7321,0;.5,-2.5981,0;-1.1699,9.2942,0;-3,5.1962,0;3,-6.9282,0;8.3564,14.7942,0;-1.5,2.5981,0;1,-3.4641,0;-.3038,9.7942,0;-2.5,4.3301,0;2.5,-6.0622,0;7.4904,14.2942,0;-2,3.4641,0;1.5,-4.3301,0;.5622,10.2942,0;2,-5.1962,0;6.6244,13.7942,0;1.4282,10.7942,0;5.7583,13.2942,0;2.2942,11.2942,0;4.8923,12.7942,0;3.1603,11.7942,0;4.0263,12.2942,0;-4.634,8.2942,0;-6.366,7.2942,0;-5.5,7.7942,0;-2.9019,7.2942,0;-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;-1,-.866,0;4.433,-8.4103,0;3.567,-8.9103,0;4.25,-9.0933,0;10.3385,15.3612,0;9.8385,16.2272,0;10.5215,16.0442,0;-.933,.616,0;-.067,1.116,0;.433,-1.4821,0;-.433,-1.9821,0;-1.7859,8.3612,0;-2.2859,9.2272,0;-3.067,6.3122,0;-3.933,5.8122,0;3.067,-8.0442,0;3.933,-7.5442,0;8.9724,15.7272,0;9.4724,14.8612,0;-1.433,1.4821,0;-.567,1.9821,0;.933,-2.3481,0;.067,-2.8481,0;-.9199,8.8612,0;-1.4199,9.7272,0;-2.567,5.4462,0;-3.433,4.9462,0;2.567,-7.1782,0;3.433,-6.6782,0;8.1064,15.2272,0;8.6064,14.3612,0;-1.933,2.3481,0;-1.067,2.8481,0;1.433,-3.2141,0;.567,-3.7141,0;-.0538,9.3612,0;-.5538,10.2272,0;-2.067,4.5801,0;-2.933,4.0801,0;2.067,-6.3122,0;2.933,-5.8122,0;7.2404,14.7272,0;7.7404,13.8612,0;-2.433,3.2141,0;-1.567,3.7141,0;1.933,-4.0801,0;1.067,-4.5801,0;.8122,9.8612,0;.3122,10.7272,0;1.567,-5.4462,0;2.433,-4.9462,0;6.3744,14.2272,0;6.8744,13.3612,0;1.6782,10.3612,0;1.1782,11.2272,0;5.5083,13.7272,0;6.0083,12.8612,0;2.5442,10.8612,0;2.0442,11.7272,0;4.6423,13.2272,0;5.1423,12.3612,0;3.4103,11.3612,0;2.9103,12.2272,0;3.7763,12.7272,0;4.2763,11.8612,0;-4.384,7.8612,0;-4.884,8.7272,0;-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 ChEBI178498

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178250-0000178499/ChEBI178498.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178250-0000178499/ChEBI178498.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178250-0000178499/ChEBI178498.sdf

Formula	C₃₈H₇₃O₈P
MW	688.96
InChIKey	LSIXFUXLNCRJOF-HCXDKFGHNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	120
Number_Heavy_Atoms	47
Number_Rings	0
Number_Bonds	119
Rotat_Bonds	40
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	13.07
logP	11.4596
PSA	129.17
MR	198.948
ABS	0.17
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-564.86088
PM7_Total_Energy_ev	-8197.68048
PM7_Electronic_Energy_ev	-106990.96313
PM7_Dipole_Debye	2.20381
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.646
PM7_LUMO_Energy_ev	-0.394
PM7_COSMO_Area_square_ang	633.13
PM7_COSMO_Volue_cubic_ang	1016.29
PM7_Electron_Affinity_ev	0.394
PM7_Ionization_Energy_ev	9.646
PM7_Energy_Gap_ev	9.252
PM7_Global_Hardness_ev	4.626
PM7_Global_Softness_ev	0.21616947686986598
PM7_Chemical_Potential_ev	-5.02
PM7_Electronigativity_ev	5.02
PM7_Back_Donation_Energy_ev	-1.1565
PM7_Electrophilicity_ev	2.7237786424556854
OPENEYE_Name	[(1~{R})-1-(hexadecanoyloxymethyl)-2-phosphonooxy-ethyl] (~{Z})-nonadec-9-enoate
SMILES	C(=CCCCCCCCCC)CCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCC)COP(=O)(O)O
Canonical_SMILES	CCCCCCCCCCCCCCCC(=O)OC[C@@H](OC(=O)CCCCCCC/C=CCCCCCCCCC)COP(=O)(O)O
InChI	1/C38H73O8P/c1-3-5-7-9-11-13-15-17-18-19-21-23-25-27-29-31-33-38(40)46-36(35-45-47(41,42)43)34-44-37(39)32-30-28-26-24-22-20-16-14-12-10-8-6-4-2/h18-19,36H,3-17,20-35H2,1-2H3,(H2,41,42,43)/f/h41-42H
InChI_3D	1S/C38H73O8P/c1-3-5-7-9-11-13-15-17-18-19-21-23-25-27-29-31-33-38(40)46-36(35-45-47(41,42)43)34-44-37(39)32-30-28-26-24-22-20-16-14-12-10-8-6-4-2/h18-19,36H,3-17,20-35H2,1-2H3,(H2,41,42,43)/b19-18-/t36-/m1/s1
AuxInfo	1/1/N:5,6,11,12,17,18,23,24,28,29,26,31,20,33,14,35,8,2,1,34,7,32,13,30,19,27,25,21,22,15,16,9,10,36,37,38,3,4,39,40,41,42,43,44,46,45,47/E:(41,42,43)/F:5,6,11,12,17,18,23,24,28,29,26,31,20,33,14,35,8,2,1,34,7,32,13,30,19,27,25,21,22,15,16,9,10,36,37,38,3,4,39,40,42,43,41,44,46,45,47/E:(41,42)/rA:120cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;;;;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19s22;s20;s21;s23s26;s24;s27;s29;s30;s31;s32;s33s34;;;s36s37;d3;d4;;;;s3s36;s4s38;s37;d41s42s43s46;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;s42;s43;/rC:;-.5,-.866,0;-2.9019,8.2942,0;-4,6.9282,0;4,-8.6603,0;10.0885,15.7942,0;-.5,.866,0;0,-1.7321,0;-2.0359,8.7942,0;-3.5,6.0622,0;3.5,-7.7942,0;9.2224,15.2942,0;-1,1.7321,0;.5,-2.5981,0;-1.1699,9.2942,0;-3,5.1962,0;3,-6.9282,0;8.3564,14.7942,0;-1.5,2.5981,0;1,-3.4641,0;-.3038,9.7942,0;-2.5,4.3301,0;2.5,-6.0622,0;7.4904,14.2942,0;-2,3.4641,0;1.5,-4.3301,0;.5622,10.2942,0;2,-5.1962,0;6.6244,13.7942,0;1.4282,10.7942,0;5.7583,13.2942,0;2.2942,11.2942,0;4.8923,12.7942,0;3.1603,11.7942,0;4.0263,12.2942,0;-4.634,8.2942,0;-6.366,7.2942,0;-5.5,7.7942,0;-2.9019,7.2942,0;-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;-1,-.866,0;4.433,-8.4103,0;3.567,-8.9103,0;4.25,-9.0933,0;10.3385,15.3612,0;9.8385,16.2272,0;10.5215,16.0442,0;-.933,.616,0;-.067,1.116,0;.433,-1.4821,0;-.433,-1.9821,0;-1.7859,8.3612,0;-2.2859,9.2272,0;-3.067,6.3122,0;-3.933,5.8122,0;3.067,-8.0442,0;3.933,-7.5442,0;8.9724,15.7272,0;9.4724,14.8612,0;-1.433,1.4821,0;-.567,1.9821,0;.933,-2.3481,0;.067,-2.8481,0;-.9199,8.8612,0;-1.4199,9.7272,0;-2.567,5.4462,0;-3.433,4.9462,0;2.567,-7.1782,0;3.433,-6.6782,0;8.1064,15.2272,0;8.6064,14.3612,0;-1.933,2.3481,0;-1.067,2.8481,0;1.433,-3.2141,0;.567,-3.7141,0;-.0538,9.3612,0;-.5538,10.2272,0;-2.067,4.5801,0;-2.933,4.0801,0;2.067,-6.3122,0;2.933,-5.8122,0;7.2404,14.7272,0;7.7404,13.8612,0;-2.433,3.2141,0;-1.567,3.7141,0;1.933,-4.0801,0;1.067,-4.5801,0;.8122,9.8612,0;.3122,10.7272,0;1.567,-5.4462,0;2.433,-4.9462,0;6.3744,14.2272,0;6.8744,13.3612,0;1.6782,10.3612,0;1.1782,11.2272,0;5.5083,13.7272,0;6.0083,12.8612,0;2.5442,10.8612,0;2.0442,11.7272,0;4.6423,13.2272,0;5.1423,12.3612,0;3.4103,11.3612,0;2.9103,12.2272,0;3.7763,12.7272,0;4.2763,11.8612,0;-4.384,7.8612,0;-4.884,8.7272,0;-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	ChEBI178498
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178250-0000178499/ChEBI178498.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178250-0000178499/ChEBI178498.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178250-0000178499/ChEBI178498.sdf