CompChem-Database: compound details

CompChem-Database: details for selected entry

DB14096_s0_p0 (11810)

Formula C₄₇H₇₂NO₁₀P

MW 842.06

InChIKey WQVNGJIIARFEJV-SJKWCCHBNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 131

Number_Heavy_Atoms 59

Number_Rings 0

Number_Bonds 130

Rotat_Bonds 41

Unbranched_Chain 20

Chiral_Centers 2

ONatoms 11

HB_Donor 3

HB_Acceptor 6

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 11

Lipinski_Violations 3

XLogP3 0

XLogP 6.01

logP 11.9207

PSA 181.49

MR 242.348

ABS 0.17

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -454.3129

PM7_Total_Energy_ev -10060.43287

PM7_Electronic_Energy_ev -142286.65844

PM7_Dipole_Debye 2.97088

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.515

PM7_LUMO_Energy_ev -0.628

PM7_COSMO_Area_square_ang 698.8

PM7_COSMO_Volue_cubic_ang 1127.88

PM7_Electron_Affinity_ev 0.628

PM7_Ionization_Energy_ev 9.515

PM7_Energy_Gap_ev 8.887

PM7_Global_Hardness_ev 4.4435

PM7_Global_Softness_ev 0.22504782266231574

PM7_Chemical_Potential_ev -5.0715

PM7_Electronigativity_ev 5.0715

PM7_Back_Donation_Energy_ev -1.110875

PM7_Electrophilicity_ev 2.894127630246427

OPENEYE_Name (2~{S})-2-amino-3-[[(2~{R})-2-[(6~{Z},9~{Z},12~{Z},15~{Z},18~{Z})-henicosa-6,9,12,15,18-pentaenoyl]oxy-3-[(5~{Z},8~{Z},11~{Z},14~{Z},17~{Z})-icosa-5,8,11,14,17-pentaenoyl]oxy-propoxy]-hydroxy-phosphoryl]oxy-propanoic acid

SMILES C(=CCC=CCC=CCCCC(=O)OCC(COP(=O)(O)OCC(C(=O)O)N)OC(=O)CCCCC=CCC=CCC=CCC=CCC=CCC)CC=CCC=CCC

Canonical_SMILES CC/C=CC/C=CC/C=CC/C=CC/C=CCCCCC(=O)O[C@@H](CO[P@](=O)(OC[C@@H](C(=O)O)N)O)COC(=O)CCC/C=CC/C=CC/C=CC/C=CC/C=CCC

InChI 1/C47H72NO10P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-46(50)58-43(41-56-59(53,54)57-42-44(48)47(51)52)40-55-45(49)38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h5-8,11-14,17-20,23-26,29-32,43-44H,3-4,9-10,15-16,21-22,27-28,33-42,48H2,1-2H3,(H,51,52)(H,53,54)/f/h51,53H

InChI_3D 1S/C47H72NO10P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-46(50)58-43(41-56-59(53,54)57-42-44(48)47(51)52)40-55-45(49)38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h5-8,11-14,17-20,23-26,29-32,43-44H,3-4,9-10,15-16,21-22,27-28,33-42,48H2,1-2H3,(H,51,52)(H,53,54)/b7-5-,8-6-,13-11-,14-12-,19-17-,20-18-,25-23-,26-24-,31-29-,32-30-/t43-,44+/m1/s1

AuxInfo 1/1/N:25,24,35,34,18,17,14,13,31,30,10,9,6,5,27,26,2,1,4,3,29,28,8,7,12,11,33,32,16,15,20,19,37,36,41,40,42,38,39,44,45,43,47,46,21,22,23,48,49,50,51,53,52,54,55,58,57,56,59/E:(51,52)(53,54)/F:25,24,35,34,18,17,14,13,31,30,10,9,6,5,27,26,2,1,4,3,29,28,8,7,12,11,33,32,16,15,20,19,37,36,41,40,42,38,39,44,45,43,47,46,21,22,23,48,49,50,53,51,54,52,55,58,57,56,59/rA:131cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;w1;w2;;;;;w5;w6;w7;w8;;;;;w13;w14;w15;w16;;;;;;s1s5;s2s6;s3s7;s4s8;s9s13;s10s14;s11s15;s12s16;s17s24;s18s25;s19;s20;s21;s22;s36s38;s37;s39s41;;;;s23s43;s44s45;s46;d21;d22;d23;;s23;;s21s44;s22s47;s43;s45;d52s54s57s58;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s24;s24;s24;s25;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;s40;s41;s41;s42;s42;s43;s43;s44;s44;s45;s45;s46;s47;s48;s48;s53;s54;/rC:;-13.732,10.2679,0;-.5,-.866,0;-12.866,9.7679,0;-1,1.7321,0;-13.732,12.2679,0;-2.5,-.866,0;-12.866,7.7679,0;-.5,2.5981,0;-14.5981,12.7679,0;-3,-1.7321,0;-12,7.2679,0;-1.5,4.3301,0;-14.5981,14.7679,0;-5,-1.7321,0;-12,5.2679,0;-1,5.1962,0;-15.4641,15.2679,0;-5.5,-2.5981,0;-11.134,4.7679,0;-9.5,-2.5981,0;-11.134,-.2321,0;-14,1.2679,0;-2,6.9282,0;-15.4641,17.2679,0;-.5,.866,0;-13.732,11.2679,0;-1.5,-.866,0;-12.866,8.7679,0;-1,3.4641,0;-14.5981,13.7679,0;-4,-1.7321,0;-12,6.2679,0;-1.5,6.0622,0;-15.4641,16.2679,0;-6.5,-2.5981,0;-11.134,3.7679,0;-8.5,-2.5981,0;-11.134,.7679,0;-7.5,-2.5981,0;-11.134,2.7679,0;-11.134,1.7679,0;-15,.2679,0;-11,-1.7321,0;-13,-1.7321,0;-15,1.2679,0;-12,-1.7321,0;-15,2.2679,0;-10,-3.4641,0;-10.268,-.7321,0;-13.5,2.134,0;-16,-1.7321,0;-13.5,.4019,0;-15,-2.7321,0;-10,-1.7321,0;-12,-.7321,0;-15,-.7321,0;-14,-1.7321,0;-15,-1.7321,0;.5,0,0;-14.1651,10.0179,0;-.25,-1.299,0;-12.433,10.0179,0;-1.5,1.7321,0;-13.299,12.5179,0;-2.75,-.433,0;-13.299,7.5179,0;0,2.5981,0;-15.0311,12.5179,0;-2.75,-2.1651,0;-11.567,7.5179,0;-2,4.3301,0;-14.1651,15.0179,0;-5.25,-1.299,0;-12.433,5.0179,0;-.5,5.1962,0;-15.8971,15.0179,0;-5.25,-3.0311,0;-10.701,5.0179,0;-2.433,6.6782,0;-1.567,7.1782,0;-2.25,7.3612,0;-14.9641,17.2679,0;-15.9641,17.2679,0;-15.4641,17.7679,0;-.933,.616,0;-.067,1.116,0;-13.232,11.2679,0;-14.232,11.2679,0;-1.5,-.366,0;-1.5,-1.366,0;-13.366,8.7679,0;-12.366,8.7679,0;-1.433,3.2141,0;-.567,3.7141,0;-14.0981,13.7679,0;-15.0981,13.7679,0;-4,-1.2321,0;-4,-2.2321,0;-12.5,6.2679,0;-11.5,6.2679,0;-1.933,5.8122,0;-1.067,6.3122,0;-14.9641,16.2679,0;-15.9641,16.2679,0;-6.5,-2.0981,0;-6.5,-3.0981,0;-11.634,3.7679,0;-10.634,3.7679,0;-8.5,-3.0981,0;-8.5,-2.0981,0;-10.634,.7679,0;-11.634,.7679,0;-7.5,-2.0981,0;-7.5,-3.0981,0;-11.634,2.7679,0;-10.634,2.7679,0;-10.634,1.7679,0;-11.634,1.7679,0;-15.5,.2679,0;-14.5,.2679,0;-11,-2.2321,0;-11,-1.2321,0;-13,-1.2321,0;-13,-2.2321,0;-15.5,1.2679,0;-12,-2.2321,0;-14.567,2.5179,0;-15.433,2.5179,0;-13,.4019,0;-15.433,-2.9821,0;

Duplicates DB14096_s0_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014000-0000014249/DB14096_s0_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014000-0000014249/DB14096_s0_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014000-0000014249/DB14096_s0_p0.sdf

Formula	C₄₇H₇₂NO₁₀P
MW	842.06
InChIKey	WQVNGJIIARFEJV-SJKWCCHBNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	131
Number_Heavy_Atoms	59
Number_Rings	0
Number_Bonds	130
Rotat_Bonds	41
Unbranched_Chain	20
Chiral_Centers	2
ONatoms	11
HB_Donor	3
HB_Acceptor	6
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	11
Lipinski_Violations	3
XLogP3	0
XLogP	6.01
logP	11.9207
PSA	181.49
MR	242.348
ABS	0.17
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-454.3129
PM7_Total_Energy_ev	-10060.43287
PM7_Electronic_Energy_ev	-142286.65844
PM7_Dipole_Debye	2.97088
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.515
PM7_LUMO_Energy_ev	-0.628
PM7_COSMO_Area_square_ang	698.8
PM7_COSMO_Volue_cubic_ang	1127.88
PM7_Electron_Affinity_ev	0.628
PM7_Ionization_Energy_ev	9.515
PM7_Energy_Gap_ev	8.887
PM7_Global_Hardness_ev	4.4435
PM7_Global_Softness_ev	0.22504782266231574
PM7_Chemical_Potential_ev	-5.0715
PM7_Electronigativity_ev	5.0715
PM7_Back_Donation_Energy_ev	-1.110875
PM7_Electrophilicity_ev	2.894127630246427
OPENEYE_Name	(2~{S})-2-amino-3-[[(2~{R})-2-[(6~{Z},9~{Z},12~{Z},15~{Z},18~{Z})-henicosa-6,9,12,15,18-pentaenoyl]oxy-3-[(5~{Z},8~{Z},11~{Z},14~{Z},17~{Z})-icosa-5,8,11,14,17-pentaenoyl]oxy-propoxy]-hydroxy-phosphoryl]oxy-propanoic acid
SMILES	C(=CCC=CCC=CCCCC(=O)OCC(COP(=O)(O)OCC(C(=O)O)N)OC(=O)CCCCC=CCC=CCC=CCC=CCC=CCC)CC=CCC=CCC
Canonical_SMILES	CC/C=CC/C=CC/C=CC/C=CC/C=CCCCCC(=O)O[C@@H](CO[P@](=O)(OC[C@@H](C(=O)O)N)O)COC(=O)CCC/C=CC/C=CC/C=CC/C=CC/C=CCC
InChI	1/C47H72NO10P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-46(50)58-43(41-56-59(53,54)57-42-44(48)47(51)52)40-55-45(49)38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h5-8,11-14,17-20,23-26,29-32,43-44H,3-4,9-10,15-16,21-22,27-28,33-42,48H2,1-2H3,(H,51,52)(H,53,54)/f/h51,53H
InChI_3D	1S/C47H72NO10P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-46(50)58-43(41-56-59(53,54)57-42-44(48)47(51)52)40-55-45(49)38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h5-8,11-14,17-20,23-26,29-32,43-44H,3-4,9-10,15-16,21-22,27-28,33-42,48H2,1-2H3,(H,51,52)(H,53,54)/b7-5-,8-6-,13-11-,14-12-,19-17-,20-18-,25-23-,26-24-,31-29-,32-30-/t43-,44+/m1/s1
AuxInfo	1/1/N:25,24,35,34,18,17,14,13,31,30,10,9,6,5,27,26,2,1,4,3,29,28,8,7,12,11,33,32,16,15,20,19,37,36,41,40,42,38,39,44,45,43,47,46,21,22,23,48,49,50,51,53,52,54,55,58,57,56,59/E:(51,52)(53,54)/F:25,24,35,34,18,17,14,13,31,30,10,9,6,5,27,26,2,1,4,3,29,28,8,7,12,11,33,32,16,15,20,19,37,36,41,40,42,38,39,44,45,43,47,46,21,22,23,48,49,50,53,51,54,52,55,58,57,56,59/rA:131cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;w1;w2;;;;;w5;w6;w7;w8;;;;;w13;w14;w15;w16;;;;;;s1s5;s2s6;s3s7;s4s8;s9s13;s10s14;s11s15;s12s16;s17s24;s18s25;s19;s20;s21;s22;s36s38;s37;s39s41;;;;s23s43;s44s45;s46;d21;d22;d23;;s23;;s21s44;s22s47;s43;s45;d52s54s57s58;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s24;s24;s24;s25;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;s40;s41;s41;s42;s42;s43;s43;s44;s44;s45;s45;s46;s47;s48;s48;s53;s54;/rC:;-13.732,10.2679,0;-.5,-.866,0;-12.866,9.7679,0;-1,1.7321,0;-13.732,12.2679,0;-2.5,-.866,0;-12.866,7.7679,0;-.5,2.5981,0;-14.5981,12.7679,0;-3,-1.7321,0;-12,7.2679,0;-1.5,4.3301,0;-14.5981,14.7679,0;-5,-1.7321,0;-12,5.2679,0;-1,5.1962,0;-15.4641,15.2679,0;-5.5,-2.5981,0;-11.134,4.7679,0;-9.5,-2.5981,0;-11.134,-.2321,0;-14,1.2679,0;-2,6.9282,0;-15.4641,17.2679,0;-.5,.866,0;-13.732,11.2679,0;-1.5,-.866,0;-12.866,8.7679,0;-1,3.4641,0;-14.5981,13.7679,0;-4,-1.7321,0;-12,6.2679,0;-1.5,6.0622,0;-15.4641,16.2679,0;-6.5,-2.5981,0;-11.134,3.7679,0;-8.5,-2.5981,0;-11.134,.7679,0;-7.5,-2.5981,0;-11.134,2.7679,0;-11.134,1.7679,0;-15,.2679,0;-11,-1.7321,0;-13,-1.7321,0;-15,1.2679,0;-12,-1.7321,0;-15,2.2679,0;-10,-3.4641,0;-10.268,-.7321,0;-13.5,2.134,0;-16,-1.7321,0;-13.5,.4019,0;-15,-2.7321,0;-10,-1.7321,0;-12,-.7321,0;-15,-.7321,0;-14,-1.7321,0;-15,-1.7321,0;.5,0,0;-14.1651,10.0179,0;-.25,-1.299,0;-12.433,10.0179,0;-1.5,1.7321,0;-13.299,12.5179,0;-2.75,-.433,0;-13.299,7.5179,0;0,2.5981,0;-15.0311,12.5179,0;-2.75,-2.1651,0;-11.567,7.5179,0;-2,4.3301,0;-14.1651,15.0179,0;-5.25,-1.299,0;-12.433,5.0179,0;-.5,5.1962,0;-15.8971,15.0179,0;-5.25,-3.0311,0;-10.701,5.0179,0;-2.433,6.6782,0;-1.567,7.1782,0;-2.25,7.3612,0;-14.9641,17.2679,0;-15.9641,17.2679,0;-15.4641,17.7679,0;-.933,.616,0;-.067,1.116,0;-13.232,11.2679,0;-14.232,11.2679,0;-1.5,-.366,0;-1.5,-1.366,0;-13.366,8.7679,0;-12.366,8.7679,0;-1.433,3.2141,0;-.567,3.7141,0;-14.0981,13.7679,0;-15.0981,13.7679,0;-4,-1.2321,0;-4,-2.2321,0;-12.5,6.2679,0;-11.5,6.2679,0;-1.933,5.8122,0;-1.067,6.3122,0;-14.9641,16.2679,0;-15.9641,16.2679,0;-6.5,-2.0981,0;-6.5,-3.0981,0;-11.634,3.7679,0;-10.634,3.7679,0;-8.5,-3.0981,0;-8.5,-2.0981,0;-10.634,.7679,0;-11.634,.7679,0;-7.5,-2.0981,0;-7.5,-3.0981,0;-11.634,2.7679,0;-10.634,2.7679,0;-10.634,1.7679,0;-11.634,1.7679,0;-15.5,.2679,0;-14.5,.2679,0;-11,-2.2321,0;-11,-1.2321,0;-13,-1.2321,0;-13,-2.2321,0;-15.5,1.2679,0;-12,-2.2321,0;-14.567,2.5179,0;-15.433,2.5179,0;-13,.4019,0;-15.433,-2.9821,0;
Duplicates	DB14096_s0_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014000-0000014249/DB14096_s0_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014000-0000014249/DB14096_s0_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014000-0000014249/DB14096_s0_p0.sdf