CompChem-Database: compound details

CompChem-Database: details for selected entry

DB14184 (11845)

Formula C₉H₈O

MW 132.16

InChIKey KJPRLNWUNMBNBZ-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 18

Number_Heavy_Atoms 10

Number_Rings 1

Number_Bonds 18

Rotat_Bonds 2

Unbranched_Chain 4

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 2.37

logP 1.8987

PSA 17.07

MR 41.54

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 8.15782

PM7_Total_Energy_ev -1507.61611

PM7_Electronic_Energy_ev -6925.14469

PM7_Dipole_Debye 3.82246

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.721

PM7_LUMO_Energy_ev -0.94

PM7_COSMO_Area_square_ang 178.1

PM7_COSMO_Volue_cubic_ang 172.5

PM7_Electron_Affinity_ev 0.94

PM7_Ionization_Energy_ev 9.721

PM7_Energy_Gap_ev 8.781

PM7_Global_Hardness_ev 4.3905

PM7_Global_Softness_ev 0.2277644915157727

PM7_Chemical_Potential_ev -5.3305

PM7_Electronigativity_ev 5.3305

PM7_Back_Donation_Energy_ev -1.097625

PM7_Electrophilicity_ev 3.2358763523516685

OPENEYE_Name (~{E})-3-phenylprop-2-enal

SMILES c1ccc(cc1)C=CC=O

Canonical_SMILES O=C/C=C/c1ccccc1

InChI 1/C9H8O/c10-8-4-7-9-5-2-1-3-6-9/h1-8H

InChI_3D 1S/C9H8O/c10-8-4-7-9-5-2-1-3-6-9/h1-8H/b7-4+

AuxInfo 1/0/N:1,2,3,8,4,5,7,9,6,10/E:(2,3)(5,6)/rA:18nCCCCCCCCCOHHHHHHHH/rB:d1;s1;s2;d3;d4s5;s6;w7;s8;d9;s1;s2;s3;s4;s5;s7;s8;s9;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;0,3.0104,0;-.866,3.5104,0;-.866,4.5104,0;0,5.0104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;.433,3.2604,0;-1.299,3.2604,0;-1.299,4.7604,0;

Duplicates DB14184

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014000-0000014249/DB14184.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014000-0000014249/DB14184.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014000-0000014249/DB14184.sdf

Formula	C₉H₈O
MW	132.16
InChIKey	KJPRLNWUNMBNBZ-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	18
Number_Heavy_Atoms	10
Number_Rings	1
Number_Bonds	18
Rotat_Bonds	2
Unbranched_Chain	4
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	2.37
logP	1.8987
PSA	17.07
MR	41.54
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	8.15782
PM7_Total_Energy_ev	-1507.61611
PM7_Electronic_Energy_ev	-6925.14469
PM7_Dipole_Debye	3.82246
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.721
PM7_LUMO_Energy_ev	-0.94
PM7_COSMO_Area_square_ang	178.1
PM7_COSMO_Volue_cubic_ang	172.5
PM7_Electron_Affinity_ev	0.94
PM7_Ionization_Energy_ev	9.721
PM7_Energy_Gap_ev	8.781
PM7_Global_Hardness_ev	4.3905
PM7_Global_Softness_ev	0.2277644915157727
PM7_Chemical_Potential_ev	-5.3305
PM7_Electronigativity_ev	5.3305
PM7_Back_Donation_Energy_ev	-1.097625
PM7_Electrophilicity_ev	3.2358763523516685
OPENEYE_Name	(~{E})-3-phenylprop-2-enal
SMILES	c1ccc(cc1)C=CC=O
Canonical_SMILES	O=C/C=C/c1ccccc1
InChI	1/C9H8O/c10-8-4-7-9-5-2-1-3-6-9/h1-8H
InChI_3D	1S/C9H8O/c10-8-4-7-9-5-2-1-3-6-9/h1-8H/b7-4+
AuxInfo	1/0/N:1,2,3,8,4,5,7,9,6,10/E:(2,3)(5,6)/rA:18nCCCCCCCCCOHHHHHHHH/rB:d1;s1;s2;d3;d4s5;s6;w7;s8;d9;s1;s2;s3;s4;s5;s7;s8;s9;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;0,3.0104,0;-.866,3.5104,0;-.866,4.5104,0;0,5.0104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;.433,3.2604,0;-1.299,3.2604,0;-1.299,4.7604,0;
Duplicates	DB14184
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014000-0000014249/DB14184.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014000-0000014249/DB14184.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014000-0000014249/DB14184.sdf