CompChem-Database: compound details

CompChem-Database: details for selected entry

DB03047_s0_p7 (3324)

Formula C₃₉H₆₈NO₈P

MW 709.94

InChIKey MABRTXOVHMDVAT-JGQOHXQGNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 118

Number_Heavy_Atoms 49

Number_Rings 0

Number_Bonds 117

Rotat_Bonds 37

Unbranched_Chain 17

Chiral_Centers 1

ONatoms 9

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 9

Lipinski_Violations 2

XLogP3 0

XLogP 7.94

logP 9.4397

PSA 145.81

MR 205.747

ABS 0.17

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -444.89756

PM7_Total_Energy_ev -8435.35071

PM7_Electronic_Energy_ev -111085.85912

PM7_Dipole_Debye 14.02743

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.862

PM7_LUMO_Energy_ev 0.311

PM7_COSMO_Area_square_ang 622.97

PM7_COSMO_Volue_cubic_ang 943.37

PM7_Electron_Affinity_ev -0.311

PM7_Ionization_Energy_ev 8.862

PM7_Energy_Gap_ev 9.173

PM7_Global_Hardness_ev 4.5865

PM7_Global_Softness_ev 0.21803117845851958

PM7_Chemical_Potential_ev -4.2755

PM7_Electronigativity_ev 4.2755

PM7_Back_Donation_Energy_ev -1.146625

PM7_Electrophilicity_ev 1.9927940968058433

OPENEYE_Name 2-azaniumylethyl [(2~{R})-2-[(9~{E},12~{E})-hexadeca-9,12-dienoyl]oxy-3-[(8~{E},12~{Z},16~{E})-octadeca-8,12,16-trienoyl]oxy-propyl] phosphate

SMILES C(=CCCC=CCCC=CCCCCCCC(=O)OCC(COP(=O)([O-])OCC[NH3+])OC(=O)CCCCCCCC=CCC=CCCC)C

Canonical_SMILES [NH3+]CCO[P@](=O)(OC[C@H](OC(=O)CCCCCCC/C=C/C/C=C/CCC)COC(=O)CCCCCC/C=C/CC/C=CCC/C=C/C)O

InChI 1/C39H68NO8P/c1-3-5-7-9-11-13-15-17-18-20-21-23-25-27-29-31-38(41)45-35-37(36-47-49(43,44)46-34-33-40)48-39(42)32-30-28-26-24-22-19-16-14-12-10-8-6-4-2/h3,5,8,10-11,13-14,16,18,20,37H,4,6-7,9,12,15,17,19,21-36,40H2,1-2H3,(H,43,44)/f/h40H

InChI_3D 1S/C39H68NO8P/c1-3-5-7-9-11-13-15-17-18-20-21-23-25-27-29-31-38(41)45-35-37(36-47-49(43,44)46-34-33-40)48-39(42)32-30-28-26-24-22-19-16-14-12-10-8-6-4-2/h3,5,8,10-11,13-14,16,18,20,37H,4,6-7,9,12,15,17,19,21-36,40H2,1-2H3,(H,43,44)/p+1/b5-3+,10-8+,13-11-,16-14+,20-18+/t37-/m1/s1

AuxInfo 1/1/N:13,14,1,25,4,20,16,5,17,2,7,15,8,3,18,6,19,9,21,10,22,26,27,30,31,34,32,33,28,29,23,24,35,36,37,38,39,11,12,40,41,42,43,44,45,47,48,46,49/E:(43,44)/F:m/E:m/rA:117cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+OOOO-OOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;w1;w2;w3;;w7;;w9;;;s1;;s2s3;s4;s7s16;s8;s9s18;s5;s6;s10;s11;s12;s14s20;s21;s22;s23;s24;s26;s27;s28s31;s29;s30s33;;s35;;;s37s38;s35;d11;d12;;;s11s37;s12s39;s36;s38;d43s44s47s48;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s13;s13;s13;s14;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;s40;s40;s40;/rC:;-17,-15.4641,0;-17,-13.4641,0;-.5,-.866,0;-17.866,-15.9641,0;-16.134,-12.9641,0;-3.5,-.866,0;-4,-1.7321,0;-7,-1.7321,0;-7.5,-2.5981,0;-14.5,-2.5981,0;-16.134,-4.9641,0;-.5,.866,0;-17.866,-18.9641,0;-17,-14.4641,0;-1.5,-.866,0;-2.5,-.866,0;-5,-1.7321,0;-6,-1.7321,0;-17.866,-16.9641,0;-16.134,-11.9641,0;-8.5,-2.5981,0;-13.5,-2.5981,0;-16.134,-5.9641,0;-17.866,-17.9641,0;-16.134,-10.9641,0;-9.5,-2.5981,0;-12.5,-2.5981,0;-16.134,-6.9641,0;-16.134,-9.9641,0;-10.5,-2.5981,0;-11.5,-2.5981,0;-16.134,-7.9641,0;-16.134,-8.9641,0;-23,-3.4641,0;-22,-3.4641,0;-16,-3.4641,0;-18,-3.4641,0;-17,-3.4641,0;-24,-3.4641,0;-15,-1.7321,0;-15.2679,-4.4641,0;-20,-4.4641,0;-20,-2.4641,0;-15,-3.4641,0;-17,-4.4641,0;-21,-3.4641,0;-19,-3.4641,0;-20,-3.4641,0;.5,0,0;-16.567,-15.7141,0;-17.433,-13.2141,0;-.25,-1.299,0;-18.299,-15.7141,0;-15.701,-13.2141,0;-3.75,-.433,0;-3.75,-2.1651,0;-7.25,-1.299,0;-7.25,-3.0311,0;-.933,.616,0;-.75,1.299,0;-.067,1.116,0;-17.366,-18.9641,0;-18.366,-18.9641,0;-17.866,-19.4641,0;-17.5,-14.4641,0;-16.5,-14.4641,0;-1.5,-.366,0;-1.5,-1.366,0;-2.5,-1.366,0;-2.5,-.366,0;-5,-1.2321,0;-5,-2.2321,0;-6,-2.2321,0;-6,-1.2321,0;-17.366,-16.9641,0;-18.366,-16.9641,0;-16.634,-11.9641,0;-15.634,-11.9641,0;-8.5,-2.0981,0;-8.5,-3.0981,0;-13.5,-2.0981,0;-13.5,-3.0981,0;-15.634,-5.9641,0;-16.634,-5.9641,0;-18.366,-17.9641,0;-17.366,-17.9641,0;-16.634,-10.9641,0;-15.634,-10.9641,0;-9.5,-3.0981,0;-9.5,-2.0981,0;-12.5,-2.0981,0;-12.5,-3.0981,0;-15.634,-6.9641,0;-16.634,-6.9641,0;-16.634,-9.9641,0;-15.634,-9.9641,0;-10.5,-3.0981,0;-10.5,-2.0981,0;-11.5,-2.0981,0;-11.5,-3.0981,0;-15.634,-7.9641,0;-16.634,-7.9641,0;-16.634,-8.9641,0;-15.634,-8.9641,0;-23,-3.9641,0;-23,-2.9641,0;-22,-2.9641,0;-22,-3.9641,0;-16,-2.9641,0;-16,-3.9641,0;-18,-3.9641,0;-18,-2.9641,0;-17,-2.9641,0;-24,-3.9641,0;-24,-2.9641,0;-24.5,-3.4641,0;

Duplicates DB03047_s0_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/DB03047_s0_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/DB03047_s0_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/DB03047_s0_p7.sdf

Formula	C₃₉H₆₈NO₈P
MW	709.94
InChIKey	MABRTXOVHMDVAT-JGQOHXQGNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	118
Number_Heavy_Atoms	49
Number_Rings	0
Number_Bonds	117
Rotat_Bonds	37
Unbranched_Chain	17
Chiral_Centers	1
ONatoms	9
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	9
Lipinski_Violations	2
XLogP3	0
XLogP	7.94
logP	9.4397
PSA	145.81
MR	205.747
ABS	0.17
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-444.89756
PM7_Total_Energy_ev	-8435.35071
PM7_Electronic_Energy_ev	-111085.85912
PM7_Dipole_Debye	14.02743
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.862
PM7_LUMO_Energy_ev	0.311
PM7_COSMO_Area_square_ang	622.97
PM7_COSMO_Volue_cubic_ang	943.37
PM7_Electron_Affinity_ev	-0.311
PM7_Ionization_Energy_ev	8.862
PM7_Energy_Gap_ev	9.173
PM7_Global_Hardness_ev	4.5865
PM7_Global_Softness_ev	0.21803117845851958
PM7_Chemical_Potential_ev	-4.2755
PM7_Electronigativity_ev	4.2755
PM7_Back_Donation_Energy_ev	-1.146625
PM7_Electrophilicity_ev	1.9927940968058433
OPENEYE_Name	2-azaniumylethyl [(2~{R})-2-[(9~{E},12~{E})-hexadeca-9,12-dienoyl]oxy-3-[(8~{E},12~{Z},16~{E})-octadeca-8,12,16-trienoyl]oxy-propyl] phosphate
SMILES	C(=CCCC=CCCC=CCCCCCCC(=O)OCC(COP(=O)([O-])OCC[NH3+])OC(=O)CCCCCCCC=CCC=CCCC)C
Canonical_SMILES	[NH3+]CCO[P@](=O)(OC[C@H](OC(=O)CCCCCCC/C=C/C/C=C/CCC)COC(=O)CCCCCC/C=C/CC/C=CCC/C=C/C)O
InChI	1/C39H68NO8P/c1-3-5-7-9-11-13-15-17-18-20-21-23-25-27-29-31-38(41)45-35-37(36-47-49(43,44)46-34-33-40)48-39(42)32-30-28-26-24-22-19-16-14-12-10-8-6-4-2/h3,5,8,10-11,13-14,16,18,20,37H,4,6-7,9,12,15,17,19,21-36,40H2,1-2H3,(H,43,44)/f/h40H
InChI_3D	1S/C39H68NO8P/c1-3-5-7-9-11-13-15-17-18-20-21-23-25-27-29-31-38(41)45-35-37(36-47-49(43,44)46-34-33-40)48-39(42)32-30-28-26-24-22-19-16-14-12-10-8-6-4-2/h3,5,8,10-11,13-14,16,18,20,37H,4,6-7,9,12,15,17,19,21-36,40H2,1-2H3,(H,43,44)/p+1/b5-3+,10-8+,13-11-,16-14+,20-18+/t37-/m1/s1
AuxInfo	1/1/N:13,14,1,25,4,20,16,5,17,2,7,15,8,3,18,6,19,9,21,10,22,26,27,30,31,34,32,33,28,29,23,24,35,36,37,38,39,11,12,40,41,42,43,44,45,47,48,46,49/E:(43,44)/F:m/E:m/rA:117cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+OOOO-OOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;w1;w2;w3;;w7;;w9;;;s1;;s2s3;s4;s7s16;s8;s9s18;s5;s6;s10;s11;s12;s14s20;s21;s22;s23;s24;s26;s27;s28s31;s29;s30s33;;s35;;;s37s38;s35;d11;d12;;;s11s37;s12s39;s36;s38;d43s44s47s48;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s13;s13;s13;s14;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;s40;s40;s40;/rC:;-17,-15.4641,0;-17,-13.4641,0;-.5,-.866,0;-17.866,-15.9641,0;-16.134,-12.9641,0;-3.5,-.866,0;-4,-1.7321,0;-7,-1.7321,0;-7.5,-2.5981,0;-14.5,-2.5981,0;-16.134,-4.9641,0;-.5,.866,0;-17.866,-18.9641,0;-17,-14.4641,0;-1.5,-.866,0;-2.5,-.866,0;-5,-1.7321,0;-6,-1.7321,0;-17.866,-16.9641,0;-16.134,-11.9641,0;-8.5,-2.5981,0;-13.5,-2.5981,0;-16.134,-5.9641,0;-17.866,-17.9641,0;-16.134,-10.9641,0;-9.5,-2.5981,0;-12.5,-2.5981,0;-16.134,-6.9641,0;-16.134,-9.9641,0;-10.5,-2.5981,0;-11.5,-2.5981,0;-16.134,-7.9641,0;-16.134,-8.9641,0;-23,-3.4641,0;-22,-3.4641,0;-16,-3.4641,0;-18,-3.4641,0;-17,-3.4641,0;-24,-3.4641,0;-15,-1.7321,0;-15.2679,-4.4641,0;-20,-4.4641,0;-20,-2.4641,0;-15,-3.4641,0;-17,-4.4641,0;-21,-3.4641,0;-19,-3.4641,0;-20,-3.4641,0;.5,0,0;-16.567,-15.7141,0;-17.433,-13.2141,0;-.25,-1.299,0;-18.299,-15.7141,0;-15.701,-13.2141,0;-3.75,-.433,0;-3.75,-2.1651,0;-7.25,-1.299,0;-7.25,-3.0311,0;-.933,.616,0;-.75,1.299,0;-.067,1.116,0;-17.366,-18.9641,0;-18.366,-18.9641,0;-17.866,-19.4641,0;-17.5,-14.4641,0;-16.5,-14.4641,0;-1.5,-.366,0;-1.5,-1.366,0;-2.5,-1.366,0;-2.5,-.366,0;-5,-1.2321,0;-5,-2.2321,0;-6,-2.2321,0;-6,-1.2321,0;-17.366,-16.9641,0;-18.366,-16.9641,0;-16.634,-11.9641,0;-15.634,-11.9641,0;-8.5,-2.0981,0;-8.5,-3.0981,0;-13.5,-2.0981,0;-13.5,-3.0981,0;-15.634,-5.9641,0;-16.634,-5.9641,0;-18.366,-17.9641,0;-17.366,-17.9641,0;-16.634,-10.9641,0;-15.634,-10.9641,0;-9.5,-3.0981,0;-9.5,-2.0981,0;-12.5,-2.0981,0;-12.5,-3.0981,0;-15.634,-6.9641,0;-16.634,-6.9641,0;-16.634,-9.9641,0;-15.634,-9.9641,0;-10.5,-3.0981,0;-10.5,-2.0981,0;-11.5,-2.0981,0;-11.5,-3.0981,0;-15.634,-7.9641,0;-16.634,-7.9641,0;-16.634,-8.9641,0;-15.634,-8.9641,0;-23,-3.9641,0;-23,-2.9641,0;-22,-2.9641,0;-22,-3.9641,0;-16,-2.9641,0;-16,-3.9641,0;-18,-3.9641,0;-18,-2.9641,0;-17,-2.9641,0;-24,-3.9641,0;-24,-2.9641,0;-24.5,-3.4641,0;
Duplicates	DB03047_s0_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/DB03047_s0_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/DB03047_s0_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/DB03047_s0_p7.sdf