CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI183902 (98648)

Formula C₇H₉O₃P

MW 172.12

InChIKey OGBVRMYSNSKIEF-DEPUQRHONA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 20

Number_Heavy_Atoms 11

Number_Rings 1

Number_Bonds 20

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 3

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 1.04

logP 1.3643

PSA 67.34

MR 42.3951

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -169.58622

PM7_Total_Energy_ev -2045.27107

PM7_Electronic_Energy_ev -9331.92991

PM7_Dipole_Debye 1.85575

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.439

PM7_LUMO_Energy_ev -0.024

PM7_COSMO_Area_square_ang 190.93

PM7_COSMO_Volue_cubic_ang 194.54

PM7_Electron_Affinity_ev 0.024

PM7_Ionization_Energy_ev 9.439

PM7_Energy_Gap_ev 9.415

PM7_Global_Hardness_ev 4.7075

PM7_Global_Softness_ev 0.21242697822623474

PM7_Chemical_Potential_ev -4.7315

PM7_Electronigativity_ev 4.7315

PM7_Back_Donation_Energy_ev -1.176875

PM7_Electrophilicity_ev 2.377811178969729

OPENEYE_Name benzylphosphonic acid

SMILES c1ccc(cc1)CP(=O)(O)O

Canonical_SMILES OP(=O)(Cc1ccccc1)O

InChI 1/C7H9O3P/c8-11(9,10)6-7-4-2-1-3-5-7/h1-5H,6H2,(H2,8,9,10)/f/h8-9H

InChI_3D 1S/C7H9O3P/c8-11(9,10)6-7-4-2-1-3-5-7/h1-5H,6H2,(H2,8,9,10)

AuxInfo 1/1/N:1,2,3,4,5,7,6,8,9,10,11/E:(2,3)(4,5)(8,9,10)/F:1,2,3,4,5,7,6,9,10,8,11/E:(2,3)(4,5)(8,9)/rA:20nCCCCCCCOOOPHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;s6;;;;s7d8s9s10;s1;s2;s3;s4;s5;s7;s7;s9;s10;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;0,3.0104,0;-1,4.0104,0;1,4.0104,0;0,5.0104,0;0,4.0104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-.5,3.0104,0;.5,3.0104,0;1.25,4.4434,0;-.433,5.2604,0;

Duplicates ChEBI183902

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183750-0000183999/ChEBI183902.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183750-0000183999/ChEBI183902.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183750-0000183999/ChEBI183902.sdf

Formula	C₇H₉O₃P
MW	172.12
InChIKey	OGBVRMYSNSKIEF-DEPUQRHONA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	20
Number_Heavy_Atoms	11
Number_Rings	1
Number_Bonds	20
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	3
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	1.04
logP	1.3643
PSA	67.34
MR	42.3951
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-169.58622
PM7_Total_Energy_ev	-2045.27107
PM7_Electronic_Energy_ev	-9331.92991
PM7_Dipole_Debye	1.85575
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.439
PM7_LUMO_Energy_ev	-0.024
PM7_COSMO_Area_square_ang	190.93
PM7_COSMO_Volue_cubic_ang	194.54
PM7_Electron_Affinity_ev	0.024
PM7_Ionization_Energy_ev	9.439
PM7_Energy_Gap_ev	9.415
PM7_Global_Hardness_ev	4.7075
PM7_Global_Softness_ev	0.21242697822623474
PM7_Chemical_Potential_ev	-4.7315
PM7_Electronigativity_ev	4.7315
PM7_Back_Donation_Energy_ev	-1.176875
PM7_Electrophilicity_ev	2.377811178969729
OPENEYE_Name	benzylphosphonic acid
SMILES	c1ccc(cc1)CP(=O)(O)O
Canonical_SMILES	OP(=O)(Cc1ccccc1)O
InChI	1/C7H9O3P/c8-11(9,10)6-7-4-2-1-3-5-7/h1-5H,6H2,(H2,8,9,10)/f/h8-9H
InChI_3D	1S/C7H9O3P/c8-11(9,10)6-7-4-2-1-3-5-7/h1-5H,6H2,(H2,8,9,10)
AuxInfo	1/1/N:1,2,3,4,5,7,6,8,9,10,11/E:(2,3)(4,5)(8,9,10)/F:1,2,3,4,5,7,6,9,10,8,11/E:(2,3)(4,5)(8,9)/rA:20nCCCCCCCOOOPHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;s6;;;;s7d8s9s10;s1;s2;s3;s4;s5;s7;s7;s9;s10;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;0,3.0104,0;-1,4.0104,0;1,4.0104,0;0,5.0104,0;0,4.0104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-.5,3.0104,0;.5,3.0104,0;1.25,4.4434,0;-.433,5.2604,0;
Duplicates	ChEBI183902
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183750-0000183999/ChEBI183902.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183750-0000183999/ChEBI183902.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183750-0000183999/ChEBI183902.sdf