CompChem-Database: compound details

CompChem-Database: details for selected entry

DB03298 (3576)

Formula C₆H₇O₄P

MW 174.09

InChIKey CMPQUABWPXYYSH-ZKXRSSAFNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 18

Number_Heavy_Atoms 11

Number_Rings 1

Number_Bonds 18

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 4

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 0.73

logP 1.1581

PSA 76.57

MR 39.1141

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -212.75441

PM7_Total_Energy_ev -2190.91441

PM7_Electronic_Energy_ev -9593.85441

PM7_Dipole_Debye 0.99764

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.05

PM7_LUMO_Energy_ev -0.945

PM7_COSMO_Area_square_ang 182.6

PM7_COSMO_Volue_cubic_ang 180.17

PM7_Electron_Affinity_ev 0.945

PM7_Ionization_Energy_ev 9.05

PM7_Energy_Gap_ev 8.105

PM7_Global_Hardness_ev 4.0525

PM7_Global_Softness_ev 0.24676125848241826

PM7_Chemical_Potential_ev -4.9975

PM7_Electronigativity_ev 4.9975

PM7_Back_Donation_Energy_ev -1.013125

PM7_Electrophilicity_ev 3.081431986428131

OPENEYE_Name phenyl dihydrogen phosphate

SMILES c1ccc(cc1)OP(=O)(O)O

Canonical_SMILES OP(=O)(Oc1ccccc1)O

InChI 1/C6H7O4P/c7-11(8,9)10-6-4-2-1-3-5-6/h1-5H,(H2,7,8,9)/f/h7-8H

InChI_3D 1S/C6H7O4P/c7-11(8,9)10-6-4-2-1-3-5-6/h1-5H,(H2,7,8,9)

AuxInfo 1/1/N:1,2,3,4,5,6,7,8,9,10,11/E:(2,3)(4,5)(7,8,9)/F:1,2,3,4,5,6,8,9,7,10,11/E:(2,3)(4,5)(7,8)/rA:18nCCCCCCOOOOPHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;;s6;d7s8s9s10;s1;s2;s3;s4;s5;s8;s9;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;-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;1.3012,1.7514,0;-.616,5.5594,0;-1.866,3.3944,0;

Duplicates DB03298

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/DB03298.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/DB03298.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/DB03298.sdf

Formula	C₆H₇O₄P
MW	174.09
InChIKey	CMPQUABWPXYYSH-ZKXRSSAFNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	18
Number_Heavy_Atoms	11
Number_Rings	1
Number_Bonds	18
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	4
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	0.73
logP	1.1581
PSA	76.57
MR	39.1141
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-212.75441
PM7_Total_Energy_ev	-2190.91441
PM7_Electronic_Energy_ev	-9593.85441
PM7_Dipole_Debye	0.99764
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.05
PM7_LUMO_Energy_ev	-0.945
PM7_COSMO_Area_square_ang	182.6
PM7_COSMO_Volue_cubic_ang	180.17
PM7_Electron_Affinity_ev	0.945
PM7_Ionization_Energy_ev	9.05
PM7_Energy_Gap_ev	8.105
PM7_Global_Hardness_ev	4.0525
PM7_Global_Softness_ev	0.24676125848241826
PM7_Chemical_Potential_ev	-4.9975
PM7_Electronigativity_ev	4.9975
PM7_Back_Donation_Energy_ev	-1.013125
PM7_Electrophilicity_ev	3.081431986428131
OPENEYE_Name	phenyl dihydrogen phosphate
SMILES	c1ccc(cc1)OP(=O)(O)O
Canonical_SMILES	OP(=O)(Oc1ccccc1)O
InChI	1/C6H7O4P/c7-11(8,9)10-6-4-2-1-3-5-6/h1-5H,(H2,7,8,9)/f/h7-8H
InChI_3D	1S/C6H7O4P/c7-11(8,9)10-6-4-2-1-3-5-6/h1-5H,(H2,7,8,9)
AuxInfo	1/1/N:1,2,3,4,5,6,7,8,9,10,11/E:(2,3)(4,5)(7,8,9)/F:1,2,3,4,5,6,8,9,7,10,11/E:(2,3)(4,5)(7,8)/rA:18nCCCCCCOOOOPHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;;s6;d7s8s9s10;s1;s2;s3;s4;s5;s8;s9;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;-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;1.3012,1.7514,0;-.616,5.5594,0;-1.866,3.3944,0;
Duplicates	DB03298
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/DB03298.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/DB03298.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/DB03298.sdf