CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI186464 (100991)

Formula C₃₄H₆₃O₈P

MW 630.84

InChIKey OFMOJPBZEDGABH-PHLAQJRANA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 106

Number_Heavy_Atoms 43

Number_Rings 0

Number_Bonds 105

Rotat_Bonds 35

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 10.44

logP 9.6752

PSA 129.17

MR 179.246

ABS 0.17

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -519.54363

PM7_Total_Energy_ev -7570.44594

PM7_Electronic_Energy_ev -84666.89429

PM7_Dipole_Debye 1.83059

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.617

PM7_LUMO_Energy_ev -0.404

PM7_COSMO_Area_square_ang 644.44

PM7_COSMO_Volue_cubic_ang 899.2

PM7_Electron_Affinity_ev 0.404

PM7_Ionization_Energy_ev 9.617

PM7_Energy_Gap_ev 9.213

PM7_Global_Hardness_ev 4.6065

PM7_Global_Softness_ev 0.21708455443395203

PM7_Chemical_Potential_ev -5.0105

PM7_Electronigativity_ev 5.0105

PM7_Back_Donation_Energy_ev -1.151625

PM7_Electrophilicity_ev 2.724965836318246

OPENEYE_Name [(1~{R})-1-(phosphonooxymethyl)-2-tridecanoyloxy-ethyl] (9~{Z},12~{Z})-octadeca-9,12-dienoate

SMILES C(=CCCCCC)CC=CCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCC)COP(=O)(O)O

Canonical_SMILES CCCCCCCCCCCCC(=O)OC[C@@H](OC(=O)CCCCCCC/C=CC/C=CCCCCC)COP(=O)(O)O

InChI 1/C34H63O8P/c1-3-5-7-9-11-13-15-16-17-18-19-21-23-25-27-29-34(36)42-32(31-41-43(37,38)39)30-40-33(35)28-26-24-22-20-14-12-10-8-6-4-2/h11,13,16-17,32H,3-10,12,14-15,18-31H2,1-2H3,(H2,37,38,39)/f/h37-38H

InChI_3D 1S/C34H63O8P/c1-3-5-7-9-11-13-15-16-17-18-19-21-23-25-27-29-34(36)42-32(31-41-43(37,38)39)30-40-33(35)28-26-24-22-20-14-12-10-8-6-4-2/h11,13,16-17,32H,3-10,12,14-15,18-31H2,1-2H3,(H2,37,38,39)/b13-11-,17-16-/t32-/m1/s1

AuxInfo 1/1/N:7,8,14,15,20,21,16,25,10,28,3,30,1,31,9,2,4,11,17,29,22,27,26,23,24,18,19,12,13,32,33,34,5,6,35,36,37,38,39,40,42,41,43/E:(37,38,39)/F:7,8,14,15,20,21,16,25,10,28,3,30,1,31,9,2,4,11,17,29,22,27,26,23,24,18,19,12,13,32,33,34,5,6,35,36,38,39,37,40,42,41,43/E:(37,38)/rA:106cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;w1;w2;;;;;s1s2;s3;s4;s5;s6;s7;s8;s10;s11;s12;s13;s14s16;s15;s17;s18;s19;s21;s22s24;s23;s25;s27;s28;s29s30;;;s32s33;d5;d6;;;;s5s32;s6s34;s33;d37s38s39s42;s1;s2;s3;s4;s7;s7;s7;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;s33;s34;s38;s39;/rC:;-1,1.7321,0;-.5,-.866,0;-2,1.7321,0;-8.5981,9.8923,0;-6,8.6603,0;2,-5.1962,0;-8.5981,21.8923,0;-.5,.866,0;0,-1.7321,0;-2.5,2.5981,0;-8.5981,10.8923,0;-5.5,7.7942,0;1.5,-4.3301,0;-8.5981,20.8923,0;.5,-2.5981,0;-3,3.4641,0;-8.5981,11.8923,0;-5,6.9282,0;1,-3.4641,0;-8.5981,19.8923,0;-3.5,4.3301,0;-8.5981,12.8923,0;-4.5,6.0622,0;-8.5981,18.8923,0;-4,5.1962,0;-8.5981,13.8923,0;-8.5981,17.8923,0;-8.5981,14.8923,0;-8.5981,16.8923,0;-8.5981,15.8923,0;-6.866,9.8923,0;-5.134,10.8923,0;-6,10.3923,0;-9.4641,9.3923,0;-7,8.6603,0;-2.5359,12.3923,0;-3.9019,12.7583,0;-2.9019,11.0263,0;-7.732,9.3923,0;-5.5,9.5263,0;-4.268,11.3923,0;-3.4019,11.8923,0;.5,0,0;-.75,2.1651,0;-1,-.866,0;-2.25,1.299,0;1.567,-5.4462,0;2.433,-4.9462,0;2.25,-5.6292,0;-9.0981,21.8923,0;-8.0981,21.8923,0;-8.5981,22.3923,0;-.067,1.116,0;-.933,.616,0;.433,-1.4821,0;-.433,-1.9821,0;-2.067,2.8481,0;-2.933,2.3481,0;-9.0981,10.8923,0;-8.0981,10.8923,0;-5.933,7.5442,0;-5.067,8.0442,0;1.933,-4.0801,0;1.067,-4.5801,0;-8.0981,20.8923,0;-9.0981,20.8923,0;.067,-2.8481,0;.933,-2.3481,0;-2.567,3.7141,0;-3.433,3.2141,0;-9.0981,11.8923,0;-8.0981,11.8923,0;-5.433,6.6782,0;-4.567,7.1782,0;1.433,-3.2141,0;.567,-3.7141,0;-8.0981,19.8923,0;-9.0981,19.8923,0;-3.067,4.5801,0;-3.933,4.0801,0;-9.0981,12.8923,0;-8.0981,12.8923,0;-4.933,5.8122,0;-4.067,6.3122,0;-8.0981,18.8923,0;-9.0981,18.8923,0;-3.567,5.4462,0;-4.433,4.9462,0;-9.0981,13.8923,0;-8.0981,13.8923,0;-8.0981,17.8923,0;-9.0981,17.8923,0;-9.0981,14.8923,0;-8.0981,14.8923,0;-8.0981,16.8923,0;-9.0981,16.8923,0;-9.0981,15.8923,0;-8.0981,15.8923,0;-7.116,10.3253,0;-6.616,9.4593,0;-4.884,10.4593,0;-5.384,11.3253,0;-6.25,10.8253,0;-3.6519,13.1913,0;-3.1519,10.5933,0;

Duplicates ChEBI186464

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186250-0000186499/ChEBI186464.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186250-0000186499/ChEBI186464.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186250-0000186499/ChEBI186464.sdf

Formula	C₃₄H₆₃O₈P
MW	630.84
InChIKey	OFMOJPBZEDGABH-PHLAQJRANA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	106
Number_Heavy_Atoms	43
Number_Rings	0
Number_Bonds	105
Rotat_Bonds	35
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	10.44
logP	9.6752
PSA	129.17
MR	179.246
ABS	0.17
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-519.54363
PM7_Total_Energy_ev	-7570.44594
PM7_Electronic_Energy_ev	-84666.89429
PM7_Dipole_Debye	1.83059
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.617
PM7_LUMO_Energy_ev	-0.404
PM7_COSMO_Area_square_ang	644.44
PM7_COSMO_Volue_cubic_ang	899.2
PM7_Electron_Affinity_ev	0.404
PM7_Ionization_Energy_ev	9.617
PM7_Energy_Gap_ev	9.213
PM7_Global_Hardness_ev	4.6065
PM7_Global_Softness_ev	0.21708455443395203
PM7_Chemical_Potential_ev	-5.0105
PM7_Electronigativity_ev	5.0105
PM7_Back_Donation_Energy_ev	-1.151625
PM7_Electrophilicity_ev	2.724965836318246
OPENEYE_Name	[(1~{R})-1-(phosphonooxymethyl)-2-tridecanoyloxy-ethyl] (9~{Z},12~{Z})-octadeca-9,12-dienoate
SMILES	C(=CCCCCC)CC=CCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCC)COP(=O)(O)O
Canonical_SMILES	CCCCCCCCCCCCC(=O)OC[C@@H](OC(=O)CCCCCCC/C=CC/C=CCCCCC)COP(=O)(O)O
InChI	1/C34H63O8P/c1-3-5-7-9-11-13-15-16-17-18-19-21-23-25-27-29-34(36)42-32(31-41-43(37,38)39)30-40-33(35)28-26-24-22-20-14-12-10-8-6-4-2/h11,13,16-17,32H,3-10,12,14-15,18-31H2,1-2H3,(H2,37,38,39)/f/h37-38H
InChI_3D	1S/C34H63O8P/c1-3-5-7-9-11-13-15-16-17-18-19-21-23-25-27-29-34(36)42-32(31-41-43(37,38)39)30-40-33(35)28-26-24-22-20-14-12-10-8-6-4-2/h11,13,16-17,32H,3-10,12,14-15,18-31H2,1-2H3,(H2,37,38,39)/b13-11-,17-16-/t32-/m1/s1
AuxInfo	1/1/N:7,8,14,15,20,21,16,25,10,28,3,30,1,31,9,2,4,11,17,29,22,27,26,23,24,18,19,12,13,32,33,34,5,6,35,36,37,38,39,40,42,41,43/E:(37,38,39)/F:7,8,14,15,20,21,16,25,10,28,3,30,1,31,9,2,4,11,17,29,22,27,26,23,24,18,19,12,13,32,33,34,5,6,35,36,38,39,37,40,42,41,43/E:(37,38)/rA:106cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;w1;w2;;;;;s1s2;s3;s4;s5;s6;s7;s8;s10;s11;s12;s13;s14s16;s15;s17;s18;s19;s21;s22s24;s23;s25;s27;s28;s29s30;;;s32s33;d5;d6;;;;s5s32;s6s34;s33;d37s38s39s42;s1;s2;s3;s4;s7;s7;s7;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;s33;s34;s38;s39;/rC:;-1,1.7321,0;-.5,-.866,0;-2,1.7321,0;-8.5981,9.8923,0;-6,8.6603,0;2,-5.1962,0;-8.5981,21.8923,0;-.5,.866,0;0,-1.7321,0;-2.5,2.5981,0;-8.5981,10.8923,0;-5.5,7.7942,0;1.5,-4.3301,0;-8.5981,20.8923,0;.5,-2.5981,0;-3,3.4641,0;-8.5981,11.8923,0;-5,6.9282,0;1,-3.4641,0;-8.5981,19.8923,0;-3.5,4.3301,0;-8.5981,12.8923,0;-4.5,6.0622,0;-8.5981,18.8923,0;-4,5.1962,0;-8.5981,13.8923,0;-8.5981,17.8923,0;-8.5981,14.8923,0;-8.5981,16.8923,0;-8.5981,15.8923,0;-6.866,9.8923,0;-5.134,10.8923,0;-6,10.3923,0;-9.4641,9.3923,0;-7,8.6603,0;-2.5359,12.3923,0;-3.9019,12.7583,0;-2.9019,11.0263,0;-7.732,9.3923,0;-5.5,9.5263,0;-4.268,11.3923,0;-3.4019,11.8923,0;.5,0,0;-.75,2.1651,0;-1,-.866,0;-2.25,1.299,0;1.567,-5.4462,0;2.433,-4.9462,0;2.25,-5.6292,0;-9.0981,21.8923,0;-8.0981,21.8923,0;-8.5981,22.3923,0;-.067,1.116,0;-.933,.616,0;.433,-1.4821,0;-.433,-1.9821,0;-2.067,2.8481,0;-2.933,2.3481,0;-9.0981,10.8923,0;-8.0981,10.8923,0;-5.933,7.5442,0;-5.067,8.0442,0;1.933,-4.0801,0;1.067,-4.5801,0;-8.0981,20.8923,0;-9.0981,20.8923,0;.067,-2.8481,0;.933,-2.3481,0;-2.567,3.7141,0;-3.433,3.2141,0;-9.0981,11.8923,0;-8.0981,11.8923,0;-5.433,6.6782,0;-4.567,7.1782,0;1.433,-3.2141,0;.567,-3.7141,0;-8.0981,19.8923,0;-9.0981,19.8923,0;-3.067,4.5801,0;-3.933,4.0801,0;-9.0981,12.8923,0;-8.0981,12.8923,0;-4.933,5.8122,0;-4.067,6.3122,0;-8.0981,18.8923,0;-9.0981,18.8923,0;-3.567,5.4462,0;-4.433,4.9462,0;-9.0981,13.8923,0;-8.0981,13.8923,0;-8.0981,17.8923,0;-9.0981,17.8923,0;-9.0981,14.8923,0;-8.0981,14.8923,0;-8.0981,16.8923,0;-9.0981,16.8923,0;-9.0981,15.8923,0;-8.0981,15.8923,0;-7.116,10.3253,0;-6.616,9.4593,0;-4.884,10.4593,0;-5.384,11.3253,0;-6.25,10.8253,0;-3.6519,13.1913,0;-3.1519,10.5933,0;
Duplicates	ChEBI186464
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186250-0000186499/ChEBI186464.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186250-0000186499/ChEBI186464.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186250-0000186499/ChEBI186464.sdf