CompChem-Database: compound details

CompChem-Database: details for selected entry

DB03047_s0_p0 (3323)

Formula C₃₉H₆₈NO₈P

MW 709.94

InChIKey MABRTXOVHMDVAT-ZGQWZVPSNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 117

Number_Heavy_Atoms 49

Number_Rings 0

Number_Bonds 116

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 2

Lipinski_HB_Acceptors 9

Lipinski_Violations 2

XLogP3 0

XLogP 8.61

logP 10.8568

PSA 144.19

MR 204.49

ABS 0.17

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -455.25837

PM7_Total_Energy_ev -8435.76084

PM7_Electronic_Energy_ev -111660.80233

PM7_Dipole_Debye 4.64062

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.331

PM7_LUMO_Energy_ev -0.478

PM7_COSMO_Area_square_ang 622.24

PM7_COSMO_Volue_cubic_ang 1007.64

PM7_Electron_Affinity_ev 0.478

PM7_Ionization_Energy_ev 9.331

PM7_Energy_Gap_ev 8.853

PM7_Global_Hardness_ev 4.4265

PM7_Global_Softness_ev 0.22591212018524795

PM7_Chemical_Potential_ev -4.9045

PM7_Electronigativity_ev 4.9045

PM7_Back_Donation_Energy_ev -1.106625

PM7_Electrophilicity_ev 2.7170586524342033

OPENEYE_Name [(2~{R})-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-[(9~{E},12~{E})-hexadeca-9,12-dienoyl]oxy-propyl] (8~{E},12~{Z},16~{E})-octadeca-8,12,16-trienoate

SMILES C(=CCCC=CCCC=CCCCCCCC(=O)OCC(COP(=O)(O)OCCN)OC(=O)CCCCCCCC=CCC=CCCC)C

Canonical_SMILES NCCO[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/h43H

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)/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:13,14,1,25,4,20,16,5,17,2,7,15,8,3,18,6,19,9,21,10,22,26,27,30,31,34,32,33,28,29,23,24,35,36,37,38,39,11,12,40,41,42,44,43,45,47,48,46,49/rA:117cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s44;/rC:;-17,10.2679,0;-17,8.2679,0;-.5,-.866,0;-17.866,10.7679,0;-16.134,7.7679,0;-3.5,-.866,0;-4,-1.7321,0;-7,-1.7321,0;-7.5,-2.5981,0;-14.5,-2.5981,0;-16.134,-.2321,0;-.5,.866,0;-17.866,13.7679,0;-17,9.2679,0;-1.5,-.866,0;-2.5,-.866,0;-5,-1.7321,0;-6,-1.7321,0;-17.866,11.7679,0;-16.134,6.7679,0;-8.5,-2.5981,0;-13.5,-2.5981,0;-16.134,.7679,0;-17.866,12.7679,0;-16.134,5.7679,0;-9.5,-2.5981,0;-12.5,-2.5981,0;-16.134,1.7679,0;-16.134,4.7679,0;-10.5,-2.5981,0;-11.5,-2.5981,0;-16.134,2.7679,0;-16.134,3.7679,0;-23,-1.7321,0;-22,-1.7321,0;-16,-1.7321,0;-18,-1.7321,0;-17,-1.7321,0;-24,-1.7321,0;-15,-3.4641,0;-15.2679,-.7321,0;-20,-2.7321,0;-20,-.7321,0;-15,-1.7321,0;-17,-.7321,0;-21,-1.7321,0;-19,-1.7321,0;-20,-1.7321,0;.5,0,0;-16.567,10.5179,0;-17.433,8.0179,0;-.25,-1.299,0;-18.299,10.5179,0;-15.701,8.0179,0;-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;-17.366,13.7679,0;-18.366,13.7679,0;-17.866,14.2679,0;-17.5,9.2679,0;-16.5,9.2679,0;-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;-17.366,11.7679,0;-18.366,11.7679,0;-16.634,6.7679,0;-15.634,6.7679,0;-8.5,-2.0981,0;-8.5,-3.0981,0;-13.5,-3.0981,0;-13.5,-2.0981,0;-15.634,.7679,0;-16.634,.7679,0;-18.366,12.7679,0;-17.366,12.7679,0;-16.634,5.7679,0;-15.634,5.7679,0;-9.5,-2.0981,0;-9.5,-3.0981,0;-12.5,-3.0981,0;-12.5,-2.0981,0;-15.634,1.7679,0;-16.634,1.7679,0;-16.634,4.7679,0;-15.634,4.7679,0;-10.5,-2.0981,0;-10.5,-3.0981,0;-11.5,-3.0981,0;-11.5,-2.0981,0;-15.634,2.7679,0;-16.634,2.7679,0;-16.634,3.7679,0;-15.634,3.7679,0;-23,-1.2321,0;-23,-2.2321,0;-22,-2.2321,0;-22,-1.2321,0;-16,-2.2321,0;-16,-1.2321,0;-18,-1.2321,0;-18,-2.2321,0;-17,-2.2321,0;-24.25,-1.299,0;-24.25,-2.1651,0;-19.567,-.4821,0;

Duplicates DB03047_s0_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/DB03047_s0_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/DB03047_s0_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/DB03047_s0_p0.sdf

Formula	C₃₉H₆₈NO₈P
MW	709.94
InChIKey	MABRTXOVHMDVAT-ZGQWZVPSNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	117
Number_Heavy_Atoms	49
Number_Rings	0
Number_Bonds	116
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	2
Lipinski_HB_Acceptors	9
Lipinski_Violations	2
XLogP3	0
XLogP	8.61
logP	10.8568
PSA	144.19
MR	204.49
ABS	0.17
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-455.25837
PM7_Total_Energy_ev	-8435.76084
PM7_Electronic_Energy_ev	-111660.80233
PM7_Dipole_Debye	4.64062
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.331
PM7_LUMO_Energy_ev	-0.478
PM7_COSMO_Area_square_ang	622.24
PM7_COSMO_Volue_cubic_ang	1007.64
PM7_Electron_Affinity_ev	0.478
PM7_Ionization_Energy_ev	9.331
PM7_Energy_Gap_ev	8.853
PM7_Global_Hardness_ev	4.4265
PM7_Global_Softness_ev	0.22591212018524795
PM7_Chemical_Potential_ev	-4.9045
PM7_Electronigativity_ev	4.9045
PM7_Back_Donation_Energy_ev	-1.106625
PM7_Electrophilicity_ev	2.7170586524342033
OPENEYE_Name	[(2~{R})-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-[(9~{E},12~{E})-hexadeca-9,12-dienoyl]oxy-propyl] (8~{E},12~{Z},16~{E})-octadeca-8,12,16-trienoate
SMILES	C(=CCCC=CCCC=CCCCCCCC(=O)OCC(COP(=O)(O)OCCN)OC(=O)CCCCCCCC=CCC=CCCC)C
Canonical_SMILES	NCCO[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/h43H
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)/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:13,14,1,25,4,20,16,5,17,2,7,15,8,3,18,6,19,9,21,10,22,26,27,30,31,34,32,33,28,29,23,24,35,36,37,38,39,11,12,40,41,42,44,43,45,47,48,46,49/rA:117cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s44;/rC:;-17,10.2679,0;-17,8.2679,0;-.5,-.866,0;-17.866,10.7679,0;-16.134,7.7679,0;-3.5,-.866,0;-4,-1.7321,0;-7,-1.7321,0;-7.5,-2.5981,0;-14.5,-2.5981,0;-16.134,-.2321,0;-.5,.866,0;-17.866,13.7679,0;-17,9.2679,0;-1.5,-.866,0;-2.5,-.866,0;-5,-1.7321,0;-6,-1.7321,0;-17.866,11.7679,0;-16.134,6.7679,0;-8.5,-2.5981,0;-13.5,-2.5981,0;-16.134,.7679,0;-17.866,12.7679,0;-16.134,5.7679,0;-9.5,-2.5981,0;-12.5,-2.5981,0;-16.134,1.7679,0;-16.134,4.7679,0;-10.5,-2.5981,0;-11.5,-2.5981,0;-16.134,2.7679,0;-16.134,3.7679,0;-23,-1.7321,0;-22,-1.7321,0;-16,-1.7321,0;-18,-1.7321,0;-17,-1.7321,0;-24,-1.7321,0;-15,-3.4641,0;-15.2679,-.7321,0;-20,-2.7321,0;-20,-.7321,0;-15,-1.7321,0;-17,-.7321,0;-21,-1.7321,0;-19,-1.7321,0;-20,-1.7321,0;.5,0,0;-16.567,10.5179,0;-17.433,8.0179,0;-.25,-1.299,0;-18.299,10.5179,0;-15.701,8.0179,0;-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;-17.366,13.7679,0;-18.366,13.7679,0;-17.866,14.2679,0;-17.5,9.2679,0;-16.5,9.2679,0;-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;-17.366,11.7679,0;-18.366,11.7679,0;-16.634,6.7679,0;-15.634,6.7679,0;-8.5,-2.0981,0;-8.5,-3.0981,0;-13.5,-3.0981,0;-13.5,-2.0981,0;-15.634,.7679,0;-16.634,.7679,0;-18.366,12.7679,0;-17.366,12.7679,0;-16.634,5.7679,0;-15.634,5.7679,0;-9.5,-2.0981,0;-9.5,-3.0981,0;-12.5,-3.0981,0;-12.5,-2.0981,0;-15.634,1.7679,0;-16.634,1.7679,0;-16.634,4.7679,0;-15.634,4.7679,0;-10.5,-2.0981,0;-10.5,-3.0981,0;-11.5,-3.0981,0;-11.5,-2.0981,0;-15.634,2.7679,0;-16.634,2.7679,0;-16.634,3.7679,0;-15.634,3.7679,0;-23,-1.2321,0;-23,-2.2321,0;-22,-2.2321,0;-22,-1.2321,0;-16,-2.2321,0;-16,-1.2321,0;-18,-1.2321,0;-18,-2.2321,0;-17,-2.2321,0;-24.25,-1.299,0;-24.25,-2.1651,0;-19.567,-.4821,0;
Duplicates	DB03047_s0_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/DB03047_s0_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/DB03047_s0_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/DB03047_s0_p0.sdf