CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI191118 (104982)

Formula C₆H₇O₃P

MW 158.09

InChIKey QLZHNIAADXEJJP-ZKXRSSAFNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 17

Number_Heavy_Atoms 10

Number_Rings 1

Number_Bonds 17

Rotat_Bonds 3

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 0.98

logP 0.4896

PSA 67.34

MR 38.1201

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -161.66417

PM7_Total_Energy_ev -1895.19532

PM7_Electronic_Energy_ev -7985.13098

PM7_Dipole_Debye 2.44024

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -9.888

PM7_LUMO_Energy_ev -0.697

PM7_COSMO_Area_square_ang 172.27

PM7_COSMO_Volue_cubic_ang 170.64

PM7_Electron_Affinity_ev 0.697

PM7_Ionization_Energy_ev 9.888

PM7_Energy_Gap_ev 9.191

PM7_Global_Hardness_ev 4.5955

PM7_Global_Softness_ev 0.2176041780002176

PM7_Chemical_Potential_ev -5.2925

PM7_Electronigativity_ev 5.2925

PM7_Back_Donation_Energy_ev -1.148875

PM7_Electrophilicity_ev 3.047607034055054

OPENEYE_Name phenylphosphonic acid

SMILES c1ccc(cc1)P(=O)(O)O

Canonical_SMILES OP(=O)(c1ccccc1)O

InChI 1/C6H7O3P/c7-10(8,9)6-4-2-1-3-5-6/h1-5H,(H2,7,8,9)/f/h7-8H

InChI_3D 1S/C6H7O3P/c7-10(8,9)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/E:(2,3)(4,5)(7,8,9)/F:1,2,3,4,5,6,8,9,7,10/E:(2,3)(4,5)(7,8)/rA:17nCCCCCCOOOPHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;;s6d7s8s9;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;-1,3.0104,0;1,3.0104,0;0,4.0104,0;0,3.0104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;1.25,3.4434,0;-.433,4.2604,0;

Duplicates ChEBI191118

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191000-0000191249/ChEBI191118.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191000-0000191249/ChEBI191118.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191000-0000191249/ChEBI191118.sdf

Formula	C₆H₇O₃P
MW	158.09
InChIKey	QLZHNIAADXEJJP-ZKXRSSAFNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	17
Number_Heavy_Atoms	10
Number_Rings	1
Number_Bonds	17
Rotat_Bonds	3
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	0.98
logP	0.4896
PSA	67.34
MR	38.1201
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-161.66417
PM7_Total_Energy_ev	-1895.19532
PM7_Electronic_Energy_ev	-7985.13098
PM7_Dipole_Debye	2.44024
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-9.888
PM7_LUMO_Energy_ev	-0.697
PM7_COSMO_Area_square_ang	172.27
PM7_COSMO_Volue_cubic_ang	170.64
PM7_Electron_Affinity_ev	0.697
PM7_Ionization_Energy_ev	9.888
PM7_Energy_Gap_ev	9.191
PM7_Global_Hardness_ev	4.5955
PM7_Global_Softness_ev	0.2176041780002176
PM7_Chemical_Potential_ev	-5.2925
PM7_Electronigativity_ev	5.2925
PM7_Back_Donation_Energy_ev	-1.148875
PM7_Electrophilicity_ev	3.047607034055054
OPENEYE_Name	phenylphosphonic acid
SMILES	c1ccc(cc1)P(=O)(O)O
Canonical_SMILES	OP(=O)(c1ccccc1)O
InChI	1/C6H7O3P/c7-10(8,9)6-4-2-1-3-5-6/h1-5H,(H2,7,8,9)/f/h7-8H
InChI_3D	1S/C6H7O3P/c7-10(8,9)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/E:(2,3)(4,5)(7,8,9)/F:1,2,3,4,5,6,8,9,7,10/E:(2,3)(4,5)(7,8)/rA:17nCCCCCCOOOPHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;;s6d7s8s9;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;-1,3.0104,0;1,3.0104,0;0,4.0104,0;0,3.0104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;1.25,3.4434,0;-.433,4.2604,0;
Duplicates	ChEBI191118
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191000-0000191249/ChEBI191118.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191000-0000191249/ChEBI191118.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191000-0000191249/ChEBI191118.sdf