CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI191101_s0 (104963)

Formula C₁₂H₁₁OP

MW 202.19

InChIKey ASUOLLHGALPRFK-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 25

Number_Heavy_Atoms 14

Number_Rings 2

Number_Bonds 26

Rotat_Bonds 2

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 1

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 1

Lipinski_Violations 0

XLogP3 0

XLogP 4.2

logP 2.1971

PSA 40.54

MR 61.1535

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -9.72287

PM7_Total_Energy_ev -2093.39682

PM7_Electronic_Energy_ev -11528.9372

PM7_Dipole_Debye 4.91811

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.557

PM7_LUMO_Energy_ev -0.452

PM7_COSMO_Area_square_ang 229.66

PM7_COSMO_Volue_cubic_ang 245.3

PM7_Electron_Affinity_ev 0.452

PM7_Ionization_Energy_ev 9.557

PM7_Energy_Gap_ev 9.105

PM7_Global_Hardness_ev 4.5525

PM7_Global_Softness_ev 0.21965952773201539

PM7_Chemical_Potential_ev -5.0045

PM7_Electronigativity_ev 5.0045

PM7_Back_Donation_Energy_ev -1.138125

PM7_Electrophilicity_ev 2.750688660076881

OPENEYE_Name phenylphosphonoylbenzene

SMILES c1ccc(cc1)P(=O)c2ccccc2

Canonical_SMILES O=P(c1ccccc1)c1ccccc1

InChI 1/C12H11OP/c13-14(11-7-3-1-4-8-11)12-9-5-2-6-10-12/h1-10,14H

InChI_3D 1S/C12H11OP/c13-14(11-7-3-1-4-8-11)12-9-5-2-6-10-12/h1-10,14H

AuxInfo 1/0/N:1,2,3,4,5,6,7,8,9,10,11,12,13,14/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12)/CRV:14.5/rA:25nCCCCCCCCCCCCOPHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;d7s8;d9s10;;s11s12d13;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s14;/rC:;0,6.0208,0;-.8675,.4975,0;.8675,.4975,0;.8675,5.5233,0;-.8675,5.5233,0;-.8675,1.5027,0;.8675,1.5027,0;.8675,4.5181,0;-.8675,4.5181,0;0,2.0104,0;0,4.0104,0;-1,3.0104,0;0,3.0104,0;0,-.5,0;0,6.5208,0;-1.3001,.2469,0;1.3001,.2469,0;1.3001,5.7739,0;-1.3002,5.7739,0;-1.3012,1.7514,0;1.3012,1.7514,0;1.3012,4.2694,0;-1.3012,4.2694,0;.5,3.0104,0;

Duplicates ChEBI191101_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191000-0000191249/ChEBI191101_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191000-0000191249/ChEBI191101_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191000-0000191249/ChEBI191101_s0.sdf

Formula	C₁₂H₁₁OP
MW	202.19
InChIKey	ASUOLLHGALPRFK-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	25
Number_Heavy_Atoms	14
Number_Rings	2
Number_Bonds	26
Rotat_Bonds	2
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	1
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	1
Lipinski_Violations	0
XLogP3	0
XLogP	4.2
logP	2.1971
PSA	40.54
MR	61.1535
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-9.72287
PM7_Total_Energy_ev	-2093.39682
PM7_Electronic_Energy_ev	-11528.9372
PM7_Dipole_Debye	4.91811
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.557
PM7_LUMO_Energy_ev	-0.452
PM7_COSMO_Area_square_ang	229.66
PM7_COSMO_Volue_cubic_ang	245.3
PM7_Electron_Affinity_ev	0.452
PM7_Ionization_Energy_ev	9.557
PM7_Energy_Gap_ev	9.105
PM7_Global_Hardness_ev	4.5525
PM7_Global_Softness_ev	0.21965952773201539
PM7_Chemical_Potential_ev	-5.0045
PM7_Electronigativity_ev	5.0045
PM7_Back_Donation_Energy_ev	-1.138125
PM7_Electrophilicity_ev	2.750688660076881
OPENEYE_Name	phenylphosphonoylbenzene
SMILES	c1ccc(cc1)P(=O)c2ccccc2
Canonical_SMILES	O=P(c1ccccc1)c1ccccc1
InChI	1/C12H11OP/c13-14(11-7-3-1-4-8-11)12-9-5-2-6-10-12/h1-10,14H
InChI_3D	1S/C12H11OP/c13-14(11-7-3-1-4-8-11)12-9-5-2-6-10-12/h1-10,14H
AuxInfo	1/0/N:1,2,3,4,5,6,7,8,9,10,11,12,13,14/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12)/CRV:14.5/rA:25nCCCCCCCCCCCCOPHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;d7s8;d9s10;;s11s12d13;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s14;/rC:;0,6.0208,0;-.8675,.4975,0;.8675,.4975,0;.8675,5.5233,0;-.8675,5.5233,0;-.8675,1.5027,0;.8675,1.5027,0;.8675,4.5181,0;-.8675,4.5181,0;0,2.0104,0;0,4.0104,0;-1,3.0104,0;0,3.0104,0;0,-.5,0;0,6.5208,0;-1.3001,.2469,0;1.3001,.2469,0;1.3001,5.7739,0;-1.3002,5.7739,0;-1.3012,1.7514,0;1.3012,1.7514,0;1.3012,4.2694,0;-1.3012,4.2694,0;.5,3.0104,0;
Duplicates	ChEBI191101_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191000-0000191249/ChEBI191101_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191000-0000191249/ChEBI191101_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191000-0000191249/ChEBI191101_s0.sdf