CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI36601 (11898)

Formula C₁₈H₁₅OP

MW 278.29

InChIKey FIQMHBFVRAXMOP-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 35

Number_Heavy_Atoms 20

Number_Rings 3

Number_Bonds 37

Rotat_Bonds 3

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 1

XLogP3 0

XLogP 5.98

logP 3.326

PSA 26.88

MR 85.8345

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 17.16015

PM7_Total_Energy_ev -2883.95602

PM7_Electronic_Energy_ev -19883.42182

PM7_Dipole_Debye 4.46794

PM7_Point_Group C3

PM7_HOMO_Energy_ev -9.253

PM7_LUMO_Energy_ev -0.214

PM7_COSMO_Area_square_ang 295.58

PM7_COSMO_Volue_cubic_ang 340.12

PM7_Electron_Affinity_ev 0.214

PM7_Ionization_Energy_ev 9.253

PM7_Energy_Gap_ev 9.039

PM7_Global_Hardness_ev 4.5195

PM7_Global_Softness_ev 0.22126341409447947

PM7_Chemical_Potential_ev -4.7335

PM7_Electronigativity_ev 4.7335

PM7_Back_Donation_Energy_ev -1.129875

PM7_Electrophilicity_ev 2.4788164896559355

OPENEYE_Name diphenylphosphorylbenzene

SMILES c1ccc(cc1)P(=O)(c2ccccc2)c3ccccc3

Canonical_SMILES O=P(c1ccccc1)(c1ccccc1)c1ccccc1

InChI 1/C18H15OP/c19-20(16-10-4-1-5-11-16,17-12-6-2-7-13-17)18-14-8-3-9-15-18/h1-15H

InChI_3D 1S/C18H15OP/c19-20(16-10-4-1-5-11-16,17-12-6-2-7-13-17)18-14-8-3-9-15-18/h1-15H

AuxInfo 1/0/N:1,2,3,4,5,6,7,8,9,10,11,12,13,14,15,16,17,18,19,20/E:(1,2,3)(4,5,6,7,8,9)(10,11,12,13,14,15)(16,17,18)/rA:35nCCCCCCCCCCCCCCCCCCOPHHHHHHHHHHHHHHH/rB:;;d1;s1;d2;s2;d3;s3;s4;d5;s6;d7;s8;d9;d10s11;d12s13;d14s15;;s16s17s18d19;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;/rC:;-3.7604,3.7604,0;3.7604,3.7604,0;-.8675,.4975,0;.8675,.4975,0;-3.2629,4.6279,0;-3.2629,2.8929,0;3.2629,2.8929,0;3.2629,4.6279,0;-.8675,1.5027,0;.8675,1.5027,0;-2.2577,4.6279,0;-2.2577,2.8929,0;2.2577,2.8929,0;2.2577,4.6279,0;0,2.0104,0;-1.75,3.7604,0;1.75,3.7604,0;0,4.7604,0;0,3.7604,0;0,-.5,0;-4.2604,3.7604,0;4.2604,3.7604,0;-1.3001,.2469,0;1.3001,.2469,0;-3.5135,5.0605,0;-3.5135,2.4603,0;3.5135,2.4603,0;3.5135,5.0606,0;-1.3012,1.7514,0;1.3012,1.7514,0;-2.009,5.0616,0;-2.009,2.4592,0;2.009,2.4592,0;2.009,5.0616,0;

Duplicates ChEBI36601

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000036500-0000036749/ChEBI36601.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000036500-0000036749/ChEBI36601.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000036500-0000036749/ChEBI36601.sdf

Formula	C₁₈H₁₅OP
MW	278.29
InChIKey	FIQMHBFVRAXMOP-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	35
Number_Heavy_Atoms	20
Number_Rings	3
Number_Bonds	37
Rotat_Bonds	3
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	1
XLogP3	0
XLogP	5.98
logP	3.326
PSA	26.88
MR	85.8345
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	17.16015
PM7_Total_Energy_ev	-2883.95602
PM7_Electronic_Energy_ev	-19883.42182
PM7_Dipole_Debye	4.46794
PM7_Point_Group	C3
PM7_HOMO_Energy_ev	-9.253
PM7_LUMO_Energy_ev	-0.214
PM7_COSMO_Area_square_ang	295.58
PM7_COSMO_Volue_cubic_ang	340.12
PM7_Electron_Affinity_ev	0.214
PM7_Ionization_Energy_ev	9.253
PM7_Energy_Gap_ev	9.039
PM7_Global_Hardness_ev	4.5195
PM7_Global_Softness_ev	0.22126341409447947
PM7_Chemical_Potential_ev	-4.7335
PM7_Electronigativity_ev	4.7335
PM7_Back_Donation_Energy_ev	-1.129875
PM7_Electrophilicity_ev	2.4788164896559355
OPENEYE_Name	diphenylphosphorylbenzene
SMILES	c1ccc(cc1)P(=O)(c2ccccc2)c3ccccc3
Canonical_SMILES	O=P(c1ccccc1)(c1ccccc1)c1ccccc1
InChI	1/C18H15OP/c19-20(16-10-4-1-5-11-16,17-12-6-2-7-13-17)18-14-8-3-9-15-18/h1-15H
InChI_3D	1S/C18H15OP/c19-20(16-10-4-1-5-11-16,17-12-6-2-7-13-17)18-14-8-3-9-15-18/h1-15H
AuxInfo	1/0/N:1,2,3,4,5,6,7,8,9,10,11,12,13,14,15,16,17,18,19,20/E:(1,2,3)(4,5,6,7,8,9)(10,11,12,13,14,15)(16,17,18)/rA:35nCCCCCCCCCCCCCCCCCCOPHHHHHHHHHHHHHHH/rB:;;d1;s1;d2;s2;d3;s3;s4;d5;s6;d7;s8;d9;d10s11;d12s13;d14s15;;s16s17s18d19;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;/rC:;-3.7604,3.7604,0;3.7604,3.7604,0;-.8675,.4975,0;.8675,.4975,0;-3.2629,4.6279,0;-3.2629,2.8929,0;3.2629,2.8929,0;3.2629,4.6279,0;-.8675,1.5027,0;.8675,1.5027,0;-2.2577,4.6279,0;-2.2577,2.8929,0;2.2577,2.8929,0;2.2577,4.6279,0;0,2.0104,0;-1.75,3.7604,0;1.75,3.7604,0;0,4.7604,0;0,3.7604,0;0,-.5,0;-4.2604,3.7604,0;4.2604,3.7604,0;-1.3001,.2469,0;1.3001,.2469,0;-3.5135,5.0605,0;-3.5135,2.4603,0;3.5135,2.4603,0;3.5135,5.0606,0;-1.3012,1.7514,0;1.3012,1.7514,0;-2.009,5.0616,0;-2.009,2.4592,0;2.009,2.4592,0;2.009,5.0616,0;
Duplicates	ChEBI36601
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000036500-0000036749/ChEBI36601.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000036500-0000036749/ChEBI36601.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000036500-0000036749/ChEBI36601.sdf