CompChem-Database: compound details

CompChem-Database: details for selected entry

DB01878 (2114)

Formula C₁₃H₁₀O

MW 182.22

InChIKey RWCCWEUUXYIKHB-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 24

Number_Heavy_Atoms 14

Number_Rings 2

Number_Bonds 25

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 3.38

logP 2.9176

PSA 17.07

MR 56.3165

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 16.17311

PM7_Total_Energy_ev -2026.24088

PM7_Electronic_Energy_ev -11517.98509

PM7_Dipole_Debye 3.11887

PM7_Point_Group C2

PM7_HOMO_Energy_ev -10.031

PM7_LUMO_Energy_ev -0.73

PM7_COSMO_Area_square_ang 219.67

PM7_COSMO_Volue_cubic_ang 228.89

PM7_Electron_Affinity_ev 0.73

PM7_Ionization_Energy_ev 10.031

PM7_Energy_Gap_ev 9.301

PM7_Global_Hardness_ev 4.6505

PM7_Global_Softness_ev 0.21503064186646598

PM7_Chemical_Potential_ev -5.3805

PM7_Electronigativity_ev 5.3805

PM7_Back_Donation_Energy_ev -1.162625

PM7_Electrophilicity_ev 3.1125449145253197

OPENEYE_Name diphenylmethanone

SMILES c1ccc(cc1)C(=O)c2ccccc2

Canonical_SMILES O=C(c1ccccc1)c1ccccc1

InChI 1/C13H10O/c14-13(11-7-3-1-4-8-11)12-9-5-2-6-10-12/h1-10H

InChI_3D 1S/C13H10O/c14-13(11-7-3-1-4-8-11)12-9-5-2-6-10-12/h1-10H

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)/rA:24nCCCCCCCCCCCCCOHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;d7s8;d9s10;s11s12;d13;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;/rC:;-2.6071,5.2656,0;-.8675,.4975,0;.8675,.4975,0;-1.7425,5.7681,0;-2.61,4.2656,0;-.8675,1.5027,0;.8675,1.5027,0;-.872,5.2655,0;-1.7395,3.763,0;0,2.0104,0;-.866,4.2604,0;0,3.7604,0;.866,4.2604,0;0,-.5,0;-3.0401,5.5156,0;-1.3001,.2469,0;1.3001,.2469,0;-1.7432,6.2681,0;-3.0434,4.0162,0;-1.3012,1.7514,0;1.3012,1.7514,0;-.4397,5.5168,0;-1.7409,3.263,0;

Duplicates DB01878

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001750-0000001999/DB01878.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001750-0000001999/DB01878.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001750-0000001999/DB01878.sdf

Formula	C₁₃H₁₀O
MW	182.22
InChIKey	RWCCWEUUXYIKHB-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	24
Number_Heavy_Atoms	14
Number_Rings	2
Number_Bonds	25
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	3.38
logP	2.9176
PSA	17.07
MR	56.3165
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	16.17311
PM7_Total_Energy_ev	-2026.24088
PM7_Electronic_Energy_ev	-11517.98509
PM7_Dipole_Debye	3.11887
PM7_Point_Group	C2
PM7_HOMO_Energy_ev	-10.031
PM7_LUMO_Energy_ev	-0.73
PM7_COSMO_Area_square_ang	219.67
PM7_COSMO_Volue_cubic_ang	228.89
PM7_Electron_Affinity_ev	0.73
PM7_Ionization_Energy_ev	10.031
PM7_Energy_Gap_ev	9.301
PM7_Global_Hardness_ev	4.6505
PM7_Global_Softness_ev	0.21503064186646598
PM7_Chemical_Potential_ev	-5.3805
PM7_Electronigativity_ev	5.3805
PM7_Back_Donation_Energy_ev	-1.162625
PM7_Electrophilicity_ev	3.1125449145253197
OPENEYE_Name	diphenylmethanone
SMILES	c1ccc(cc1)C(=O)c2ccccc2
Canonical_SMILES	O=C(c1ccccc1)c1ccccc1
InChI	1/C13H10O/c14-13(11-7-3-1-4-8-11)12-9-5-2-6-10-12/h1-10H
InChI_3D	1S/C13H10O/c14-13(11-7-3-1-4-8-11)12-9-5-2-6-10-12/h1-10H
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)/rA:24nCCCCCCCCCCCCCOHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;d7s8;d9s10;s11s12;d13;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;/rC:;-2.6071,5.2656,0;-.8675,.4975,0;.8675,.4975,0;-1.7425,5.7681,0;-2.61,4.2656,0;-.8675,1.5027,0;.8675,1.5027,0;-.872,5.2655,0;-1.7395,3.763,0;0,2.0104,0;-.866,4.2604,0;0,3.7604,0;.866,4.2604,0;0,-.5,0;-3.0401,5.5156,0;-1.3001,.2469,0;1.3001,.2469,0;-1.7432,6.2681,0;-3.0434,4.0162,0;-1.3012,1.7514,0;1.3012,1.7514,0;-.4397,5.5168,0;-1.7409,3.263,0;
Duplicates	DB01878
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001750-0000001999/DB01878.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001750-0000001999/DB01878.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001750-0000001999/DB01878.sdf