CompChem-Database: compound details

CompChem-Database: details for selected entry

DB01947 (2186)

Formula C₇H₇O₅P

MW 202.1

InChIKey BYNSFVCWJXZPOW-XMBMESGPNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 20

Number_Heavy_Atoms 13

Number_Rings 1

Number_Bonds 20

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 5

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 0.4

logP 0.9706

PSA 93.64

MR 44.5016

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -242.38208

PM7_Total_Energy_ev -2608.77273

PM7_Electronic_Energy_ev -12304.75739

PM7_Dipole_Debye 3.81298

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.413

PM7_LUMO_Energy_ev -1.328

PM7_COSMO_Area_square_ang 204.2

PM7_COSMO_Volue_cubic_ang 207.2

PM7_Electron_Affinity_ev 1.328

PM7_Ionization_Energy_ev 9.413

PM7_Energy_Gap_ev 8.085

PM7_Global_Hardness_ev 4.0425

PM7_Global_Softness_ev 0.24737167594310452

PM7_Chemical_Potential_ev -5.3705

PM7_Electronigativity_ev 5.3705

PM7_Back_Donation_Energy_ev -1.010625

PM7_Electrophilicity_ev 3.567380364873222

OPENEYE_Name (2-formylphenyl) dihydrogen phosphate

SMILES c1ccc(c(c1)C=O)OP(=O)(O)O

Canonical_SMILES O=Cc1ccccc1OP(=O)(O)O

InChI 1/C7H7O5P/c8-5-6-3-1-2-4-7(6)12-13(9,10)11/h1-5H,(H2,9,10,11)/f/h9-10H

InChI_3D 1S/C7H7O5P/c8-5-6-3-1-2-4-7(6)12-13(9,10)11/h1-5H,(H2,9,10,11)

AuxInfo 1/1/N:1,2,3,4,7,5,6,8,9,10,11,12,13/E:(9,10,11)/F:1,2,3,4,7,5,6,8,10,11,9,12,13/E:(9,10)/rA:20nCCCCCCCOOOOOPHHHHHHH/rB:d1;s1;s2;d3;d4s5;s5;d7;;;;s6;d9s10s11s12;s1;s2;s3;s4;s7;s10;s11;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;1.735,2.0001,0;2.5995,1.4976,0;-1.7321,4.7604,0;-.366,5.1264,0;-1.366,3.3944,0;0,3.7604,0;-.866,4.2604,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.7365,2.5001,0;-.616,5.5594,0;-1.866,3.3944,0;

Duplicates DB01947

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001750-0000001999/DB01947.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001750-0000001999/DB01947.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001750-0000001999/DB01947.sdf

Formula	C₇H₇O₅P
MW	202.1
InChIKey	BYNSFVCWJXZPOW-XMBMESGPNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	20
Number_Heavy_Atoms	13
Number_Rings	1
Number_Bonds	20
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	5
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	0.4
logP	0.9706
PSA	93.64
MR	44.5016
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-242.38208
PM7_Total_Energy_ev	-2608.77273
PM7_Electronic_Energy_ev	-12304.75739
PM7_Dipole_Debye	3.81298
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.413
PM7_LUMO_Energy_ev	-1.328
PM7_COSMO_Area_square_ang	204.2
PM7_COSMO_Volue_cubic_ang	207.2
PM7_Electron_Affinity_ev	1.328
PM7_Ionization_Energy_ev	9.413
PM7_Energy_Gap_ev	8.085
PM7_Global_Hardness_ev	4.0425
PM7_Global_Softness_ev	0.24737167594310452
PM7_Chemical_Potential_ev	-5.3705
PM7_Electronigativity_ev	5.3705
PM7_Back_Donation_Energy_ev	-1.010625
PM7_Electrophilicity_ev	3.567380364873222
OPENEYE_Name	(2-formylphenyl) dihydrogen phosphate
SMILES	c1ccc(c(c1)C=O)OP(=O)(O)O
Canonical_SMILES	O=Cc1ccccc1OP(=O)(O)O
InChI	1/C7H7O5P/c8-5-6-3-1-2-4-7(6)12-13(9,10)11/h1-5H,(H2,9,10,11)/f/h9-10H
InChI_3D	1S/C7H7O5P/c8-5-6-3-1-2-4-7(6)12-13(9,10)11/h1-5H,(H2,9,10,11)
AuxInfo	1/1/N:1,2,3,4,7,5,6,8,9,10,11,12,13/E:(9,10,11)/F:1,2,3,4,7,5,6,8,10,11,9,12,13/E:(9,10)/rA:20nCCCCCCCOOOOOPHHHHHHH/rB:d1;s1;s2;d3;d4s5;s5;d7;;;;s6;d9s10s11s12;s1;s2;s3;s4;s7;s10;s11;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;1.735,2.0001,0;2.5995,1.4976,0;-1.7321,4.7604,0;-.366,5.1264,0;-1.366,3.3944,0;0,3.7604,0;-.866,4.2604,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.7365,2.5001,0;-.616,5.5594,0;-1.866,3.3944,0;
Duplicates	DB01947
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001750-0000001999/DB01947.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001750-0000001999/DB01947.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001750-0000001999/DB01947.sdf