CompChem-Database: compound details

CompChem-Database: details for selected entry

DB12173 (9912)

Formula C₁₅H₁₀O

MW 206.24

InChIKey HCIBTBXNLVOFER-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 26

Number_Heavy_Atoms 16

Number_Rings 3

Number_Bonds 28

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 3.44

logP 3.1801

PSA 17.07

MR 64.705

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 84.59079

PM7_Total_Energy_ev -2269.46382

PM7_Electronic_Energy_ev -13273.50531

PM7_Dipole_Debye 3.28517

PM7_Point_Group C2v

PM7_HOMO_Energy_ev -9.196

PM7_LUMO_Energy_ev -1.338

PM7_COSMO_Area_square_ang 246.35

PM7_COSMO_Volue_cubic_ang 258.57

PM7_Electron_Affinity_ev 1.338

PM7_Ionization_Energy_ev 9.196

PM7_Energy_Gap_ev 7.858

PM7_Global_Hardness_ev 3.929

PM7_Global_Softness_ev 0.2545176889793841

PM7_Chemical_Potential_ev -5.267

PM7_Electronigativity_ev 5.267

PM7_Back_Donation_Energy_ev -0.98225

PM7_Electrophilicity_ev 3.5303243827946043

OPENEYE_Name 2,3-diphenylcycloprop-2-en-1-one

SMILES c1ccc(cc1)c2c(c2=O)c3ccccc3

Canonical_SMILES O=C1C(=C1c1ccccc1)c1ccccc1

InChI 1/C15H10O/c16-15-13(11-7-3-1-4-8-11)14(15)12-9-5-2-6-10-12/h1-10H

InChI_3D 1S/C15H10O/c16-15-13(11-7-3-1-4-8-11)14(15)12-9-5-2-6-10-12/h1-10H

AuxInfo 1/0/N:1,2,3,4,5,6,7,8,9,10,11,12,13,14,15,16/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12)(13,14)/rA:26nCCCCCCCCCCCCCCCOHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;d7s8;d9s10;s11;s12d13;s13s14;d15;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;/rC:;3.1092,5.3785,0;-.8675,.4975,0;.8675,.4975,0;3.111,4.3785,0;2.2451,5.882,0;-.8675,1.5027,0;.8675,1.5027,0;2.2399,3.8768,0;1.3741,5.3803,0;0,2.0104,0;1.367,4.3752,0;0,3.0104,0;.5005,3.8762,0;-.5014,3.8778,0;-1.3672,4.3783,0;0,-.5,0;3.5425,5.6281,0;-1.3001,.2469,0;1.3001,.2469,0;3.5441,4.1287,0;2.2464,6.382,0;-1.3012,1.7514,0;1.3012,1.7514,0;2.2409,3.3768,0;.9421,5.6321,0;

Duplicates DB12173

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012000-0000012249/DB12173.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012000-0000012249/DB12173.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012000-0000012249/DB12173.sdf

Formula	C₁₅H₁₀O
MW	206.24
InChIKey	HCIBTBXNLVOFER-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	26
Number_Heavy_Atoms	16
Number_Rings	3
Number_Bonds	28
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	3.44
logP	3.1801
PSA	17.07
MR	64.705
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	84.59079
PM7_Total_Energy_ev	-2269.46382
PM7_Electronic_Energy_ev	-13273.50531
PM7_Dipole_Debye	3.28517
PM7_Point_Group	C2v
PM7_HOMO_Energy_ev	-9.196
PM7_LUMO_Energy_ev	-1.338
PM7_COSMO_Area_square_ang	246.35
PM7_COSMO_Volue_cubic_ang	258.57
PM7_Electron_Affinity_ev	1.338
PM7_Ionization_Energy_ev	9.196
PM7_Energy_Gap_ev	7.858
PM7_Global_Hardness_ev	3.929
PM7_Global_Softness_ev	0.2545176889793841
PM7_Chemical_Potential_ev	-5.267
PM7_Electronigativity_ev	5.267
PM7_Back_Donation_Energy_ev	-0.98225
PM7_Electrophilicity_ev	3.5303243827946043
OPENEYE_Name	2,3-diphenylcycloprop-2-en-1-one
SMILES	c1ccc(cc1)c2c(c2=O)c3ccccc3
Canonical_SMILES	O=C1C(=C1c1ccccc1)c1ccccc1
InChI	1/C15H10O/c16-15-13(11-7-3-1-4-8-11)14(15)12-9-5-2-6-10-12/h1-10H
InChI_3D	1S/C15H10O/c16-15-13(11-7-3-1-4-8-11)14(15)12-9-5-2-6-10-12/h1-10H
AuxInfo	1/0/N:1,2,3,4,5,6,7,8,9,10,11,12,13,14,15,16/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12)(13,14)/rA:26nCCCCCCCCCCCCCCCOHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;d7s8;d9s10;s11;s12d13;s13s14;d15;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;/rC:;3.1092,5.3785,0;-.8675,.4975,0;.8675,.4975,0;3.111,4.3785,0;2.2451,5.882,0;-.8675,1.5027,0;.8675,1.5027,0;2.2399,3.8768,0;1.3741,5.3803,0;0,2.0104,0;1.367,4.3752,0;0,3.0104,0;.5005,3.8762,0;-.5014,3.8778,0;-1.3672,4.3783,0;0,-.5,0;3.5425,5.6281,0;-1.3001,.2469,0;1.3001,.2469,0;3.5441,4.1287,0;2.2464,6.382,0;-1.3012,1.7514,0;1.3012,1.7514,0;2.2409,3.3768,0;.9421,5.6321,0;
Duplicates	DB12173
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012000-0000012249/DB12173.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012000-0000012249/DB12173.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012000-0000012249/DB12173.sdf