CompChem-Database: compound details

CompChem-Database: details for selected entry

DB12577 (10349)

Formula C₁₈H₂₁O₈P

MW 396.33

InChIKey WDOGQTQEKVLZIJ-NPVYFSBINA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 48

Number_Heavy_Atoms 27

Number_Rings 2

Number_Bonds 49

Rotat_Bonds 10

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 8

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 3.42

logP 3.3629

PSA 113.49

MR 100.452

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -319.05703

PM7_Total_Energy_ev -5032.88022

PM7_Electronic_Energy_ev -39723.62185

PM7_Dipole_Debye 2.05582

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.841

PM7_LUMO_Energy_ev -0.949

PM7_COSMO_Area_square_ang 362.95

PM7_COSMO_Volue_cubic_ang 459.9

PM7_Electron_Affinity_ev 0.949

PM7_Ionization_Energy_ev 8.841

PM7_Energy_Gap_ev 7.892

PM7_Global_Hardness_ev 3.946

PM7_Global_Softness_ev 0.25342118601115055

PM7_Chemical_Potential_ev -4.895

PM7_Electronigativity_ev 4.895

PM7_Back_Donation_Energy_ev -0.9865

PM7_Electrophilicity_ev 3.036115686771414

OPENEYE_Name [2-methoxy-5-[(~{Z})-2-(3,4,5-trimethoxyphenyl)vinyl]phenyl] dihydrogen phosphate

SMILES c1cc(c(cc1C=Cc2cc(c(c(c2)OC)OC)OC)OP(=O)(O)O)OC

Canonical_SMILES COc1cc(/C=Cc2ccc(c(c2)OP(=O)(O)O)OC)cc(c1OC)OC

InChI 1/C18H21O8P/c1-22-14-8-7-12(9-15(14)26-27(19,20)21)5-6-13-10-16(23-2)18(25-4)17(11-13)24-3/h5-11H,1-4H3,(H2,19,20,21)/f/h19-20H

InChI_3D 1S/C18H21O8P/c1-22-14-8-7-12(9-15(14)26-27(19,20)21)5-6-13-10-16(23-2)18(25-4)17(11-13)24-3/h5-11H,1-4H3,(H2,19,20,21)/b6-5-

AuxInfo 1/1/N:15,16,17,18,13,14,1,2,3,4,5,6,7,8,11,9,10,12,19,20,21,22,23,24,25,26,27/E:(2,3)(10,11)(16,17)(19,20,21)(23,24)/F:15,16,17,18,13,14,1,2,3,4,5,6,7,8,11,9,10,12,20,21,19,22,23,24,25,26,27/E:(2,3)(10,11)(16,17)(19,20)(23,24)/rA:48nCCCCCCCCCCCCCCCCCCOOOOOOOOPHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;s1d3;d4s5;s2;s4;d5;s3d8;d9s10;s6;s7w13;;;;;;;;s8s15;s9s16;s10s17;s12s18;s11;d19s20s21s26;s1;s2;s3;s4;s5;s13;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s20;s21;/rC:;-.8675,.4975,0;.8675,1.5027,0;2.5923,-2.505,0;3.462,-1.0037,0;.8675,.4975,0;2.5966,-1.505,0;-.8675,1.5027,0;3.4621,-3.0089,0;4.3318,-1.5076,0;0,2.0104,0;4.3362,-2.5127,0;1.7328,-.0038,0;1.7313,-1.0038,0;-2.3886,3.3732,0;2.5895,-4.5051,0;5.1955,-.0063,0;5.2001,-4.014,0;1.7321,4.7604,0;.366,5.1264,0;1.366,3.3944,0;-2.3856,2.3732,0;3.4577,-4.0089,0;5.197,-1.0063,0;5.2015,-3.014,0;0,3.7604,0;.866,4.2604,0;0,-.5,0;-1.3001,.2469,0;1.3012,1.7514,0;2.1586,-2.7538,0;3.462,-.5037,0;2.1662,.2456,0;1.298,-1.2531,0;-1.8886,3.3747,0;-2.8886,3.3717,0;-2.39,3.8732,0;2.3414,-4.071,0;2.1554,-4.7532,0;2.8376,-4.9392,0;5.6955,-.0056,0;4.6955,-.0071,0;5.1948,.4937,0;4.7001,-4.0133,0;5.7001,-4.0147,0;5.1994,-4.514,0;.616,5.5594,0;1.866,3.3944,0;

Duplicates DB12577

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012500-0000012749/DB12577.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012500-0000012749/DB12577.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012500-0000012749/DB12577.sdf

Formula	C₁₈H₂₁O₈P
MW	396.33
InChIKey	WDOGQTQEKVLZIJ-NPVYFSBINA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	48
Number_Heavy_Atoms	27
Number_Rings	2
Number_Bonds	49
Rotat_Bonds	10
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	8
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	3.42
logP	3.3629
PSA	113.49
MR	100.452
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-319.05703
PM7_Total_Energy_ev	-5032.88022
PM7_Electronic_Energy_ev	-39723.62185
PM7_Dipole_Debye	2.05582
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.841
PM7_LUMO_Energy_ev	-0.949
PM7_COSMO_Area_square_ang	362.95
PM7_COSMO_Volue_cubic_ang	459.9
PM7_Electron_Affinity_ev	0.949
PM7_Ionization_Energy_ev	8.841
PM7_Energy_Gap_ev	7.892
PM7_Global_Hardness_ev	3.946
PM7_Global_Softness_ev	0.25342118601115055
PM7_Chemical_Potential_ev	-4.895
PM7_Electronigativity_ev	4.895
PM7_Back_Donation_Energy_ev	-0.9865
PM7_Electrophilicity_ev	3.036115686771414
OPENEYE_Name	[2-methoxy-5-[(~{Z})-2-(3,4,5-trimethoxyphenyl)vinyl]phenyl] dihydrogen phosphate
SMILES	c1cc(c(cc1C=Cc2cc(c(c(c2)OC)OC)OC)OP(=O)(O)O)OC
Canonical_SMILES	COc1cc(/C=Cc2ccc(c(c2)OP(=O)(O)O)OC)cc(c1OC)OC
InChI	1/C18H21O8P/c1-22-14-8-7-12(9-15(14)26-27(19,20)21)5-6-13-10-16(23-2)18(25-4)17(11-13)24-3/h5-11H,1-4H3,(H2,19,20,21)/f/h19-20H
InChI_3D	1S/C18H21O8P/c1-22-14-8-7-12(9-15(14)26-27(19,20)21)5-6-13-10-16(23-2)18(25-4)17(11-13)24-3/h5-11H,1-4H3,(H2,19,20,21)/b6-5-
AuxInfo	1/1/N:15,16,17,18,13,14,1,2,3,4,5,6,7,8,11,9,10,12,19,20,21,22,23,24,25,26,27/E:(2,3)(10,11)(16,17)(19,20,21)(23,24)/F:15,16,17,18,13,14,1,2,3,4,5,6,7,8,11,9,10,12,20,21,19,22,23,24,25,26,27/E:(2,3)(10,11)(16,17)(19,20)(23,24)/rA:48nCCCCCCCCCCCCCCCCCCOOOOOOOOPHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;s1d3;d4s5;s2;s4;d5;s3d8;d9s10;s6;s7w13;;;;;;;;s8s15;s9s16;s10s17;s12s18;s11;d19s20s21s26;s1;s2;s3;s4;s5;s13;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s20;s21;/rC:;-.8675,.4975,0;.8675,1.5027,0;2.5923,-2.505,0;3.462,-1.0037,0;.8675,.4975,0;2.5966,-1.505,0;-.8675,1.5027,0;3.4621,-3.0089,0;4.3318,-1.5076,0;0,2.0104,0;4.3362,-2.5127,0;1.7328,-.0038,0;1.7313,-1.0038,0;-2.3886,3.3732,0;2.5895,-4.5051,0;5.1955,-.0063,0;5.2001,-4.014,0;1.7321,4.7604,0;.366,5.1264,0;1.366,3.3944,0;-2.3856,2.3732,0;3.4577,-4.0089,0;5.197,-1.0063,0;5.2015,-3.014,0;0,3.7604,0;.866,4.2604,0;0,-.5,0;-1.3001,.2469,0;1.3012,1.7514,0;2.1586,-2.7538,0;3.462,-.5037,0;2.1662,.2456,0;1.298,-1.2531,0;-1.8886,3.3747,0;-2.8886,3.3717,0;-2.39,3.8732,0;2.3414,-4.071,0;2.1554,-4.7532,0;2.8376,-4.9392,0;5.6955,-.0056,0;4.6955,-.0071,0;5.1948,.4937,0;4.7001,-4.0133,0;5.7001,-4.0147,0;5.1994,-4.514,0;.616,5.5594,0;1.866,3.3944,0;
Duplicates	DB12577
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012500-0000012749/DB12577.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012500-0000012749/DB12577.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012500-0000012749/DB12577.sdf