CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI37832 (12176)

Formula C₁₂H₁₁O₂P

MW 218.19

InChIKey BEQVQKJCLJBTKZ-NDKGDYFDNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 26

Number_Heavy_Atoms 15

Number_Rings 2

Number_Bonds 27

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 2

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 3.48

logP 1.9078

PSA 47.11

MR 61.9773

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -69.60237

PM7_Total_Energy_ev -2389.48559

PM7_Electronic_Energy_ev -13387.36258

PM7_Dipole_Debye 4.14324

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.503

PM7_LUMO_Energy_ev -0.537

PM7_COSMO_Area_square_ang 237.24

PM7_COSMO_Volue_cubic_ang 256.09

PM7_Electron_Affinity_ev 0.537

PM7_Ionization_Energy_ev 9.503

PM7_Energy_Gap_ev 8.966

PM7_Global_Hardness_ev 4.483

PM7_Global_Softness_ev 0.2230649118893598

PM7_Chemical_Potential_ev -5.02

PM7_Electronigativity_ev 5.02

PM7_Back_Donation_Energy_ev -1.12075

PM7_Electrophilicity_ev 2.810662502788311

OPENEYE_Name diphenylphosphinic acid

SMILES c1ccc(cc1)P(=O)(c2ccccc2)O

Canonical_SMILES OP(=O)(c1ccccc1)c1ccccc1

InChI 1/C12H11O2P/c13-15(14,11-7-3-1-4-8-11)12-9-5-2-6-10-12/h1-10H,(H,13,14)/f/h13H

InChI_3D 1S/C12H11O2P/c13-15(14,11-7-3-1-4-8-11)12-9-5-2-6-10-12/h1-10H,(H,13,14)

AuxInfo 1/1/N:1,2,3,4,5,6,7,8,9,10,11,12,13,14,15/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12)(13,14)/F:1,2,3,4,5,6,7,8,9,10,11,12,14,13,15/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12)/rA:26nCCCCCCCCCCCCOOPHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;d7s8;d9s10;;;s11s12d13s14;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s14;/rC:;0,6.7708,0;-.8675,.4975,0;.8675,.4975,0;.8675,6.2733,0;-.8675,6.2733,0;-.8675,1.5027,0;.8675,1.5027,0;.8675,5.2681,0;-.8675,5.2681,0;0,2.0104,0;0,4.7604,0;-1,3.0104,0;1,3.0104,0;0,3.0104,0;0,-.5,0;0,7.2708,0;-1.3001,.2469,0;1.3001,.2469,0;1.3001,6.5239,0;-1.3002,6.5239,0;-1.3012,1.7514,0;1.3012,1.7514,0;1.3012,5.0194,0;-1.3012,5.0194,0;1.25,3.4434,0;

Duplicates ChEBI37832

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000037750-0000037999/ChEBI37832.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000037750-0000037999/ChEBI37832.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000037750-0000037999/ChEBI37832.sdf

Formula	C₁₂H₁₁O₂P
MW	218.19
InChIKey	BEQVQKJCLJBTKZ-NDKGDYFDNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	26
Number_Heavy_Atoms	15
Number_Rings	2
Number_Bonds	27
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	2
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	3.48
logP	1.9078
PSA	47.11
MR	61.9773
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-69.60237
PM7_Total_Energy_ev	-2389.48559
PM7_Electronic_Energy_ev	-13387.36258
PM7_Dipole_Debye	4.14324
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.503
PM7_LUMO_Energy_ev	-0.537
PM7_COSMO_Area_square_ang	237.24
PM7_COSMO_Volue_cubic_ang	256.09
PM7_Electron_Affinity_ev	0.537
PM7_Ionization_Energy_ev	9.503
PM7_Energy_Gap_ev	8.966
PM7_Global_Hardness_ev	4.483
PM7_Global_Softness_ev	0.2230649118893598
PM7_Chemical_Potential_ev	-5.02
PM7_Electronigativity_ev	5.02
PM7_Back_Donation_Energy_ev	-1.12075
PM7_Electrophilicity_ev	2.810662502788311
OPENEYE_Name	diphenylphosphinic acid
SMILES	c1ccc(cc1)P(=O)(c2ccccc2)O
Canonical_SMILES	OP(=O)(c1ccccc1)c1ccccc1
InChI	1/C12H11O2P/c13-15(14,11-7-3-1-4-8-11)12-9-5-2-6-10-12/h1-10H,(H,13,14)/f/h13H
InChI_3D	1S/C12H11O2P/c13-15(14,11-7-3-1-4-8-11)12-9-5-2-6-10-12/h1-10H,(H,13,14)
AuxInfo	1/1/N:1,2,3,4,5,6,7,8,9,10,11,12,13,14,15/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12)(13,14)/F:1,2,3,4,5,6,7,8,9,10,11,12,14,13,15/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12)/rA:26nCCCCCCCCCCCCOOPHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;d7s8;d9s10;;;s11s12d13s14;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s14;/rC:;0,6.7708,0;-.8675,.4975,0;.8675,.4975,0;.8675,6.2733,0;-.8675,6.2733,0;-.8675,1.5027,0;.8675,1.5027,0;.8675,5.2681,0;-.8675,5.2681,0;0,2.0104,0;0,4.7604,0;-1,3.0104,0;1,3.0104,0;0,3.0104,0;0,-.5,0;0,7.2708,0;-1.3001,.2469,0;1.3001,.2469,0;1.3001,6.5239,0;-1.3002,6.5239,0;-1.3012,1.7514,0;1.3012,1.7514,0;1.3012,5.0194,0;-1.3012,5.0194,0;1.25,3.4434,0;
Duplicates	ChEBI37832
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000037750-0000037999/ChEBI37832.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000037750-0000037999/ChEBI37832.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000037750-0000037999/ChEBI37832.sdf