CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL104778 (4972)

Formula C₁₂H₁₂O

MW 172.23

InChIKey PRNUCJKOERXADE-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 25

Number_Heavy_Atoms 13

Number_Rings 1

Number_Bonds 25

Rotat_Bonds 3

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 3.3

logP 2.845

PSA 17.07

MR 55.487

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 6.61435

PM7_Total_Energy_ev -1930.25897

PM7_Electronic_Energy_ev -10173.03873

PM7_Dipole_Debye 3.1576

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.297

PM7_LUMO_Energy_ev -0.958

PM7_COSMO_Area_square_ang 231.96

PM7_COSMO_Volue_cubic_ang 231.31

PM7_Electron_Affinity_ev 0.958

PM7_Ionization_Energy_ev 9.297

PM7_Energy_Gap_ev 8.339

PM7_Global_Hardness_ev 4.1695

PM7_Global_Softness_ev 0.2398369109005876

PM7_Chemical_Potential_ev -5.1275

PM7_Electronigativity_ev 5.1275

PM7_Back_Donation_Energy_ev -1.042375

PM7_Electrophilicity_ev 3.1528068413478834

OPENEYE_Name (3~{E},5~{E})-6-phenylhexa-3,5-dien-2-one

SMILES c1ccc(cc1)C=CC=CC(=O)C

Canonical_SMILES CC(=O)/C=C/C=C/c1ccccc1

InChI 1/C12H12O/c1-11(13)7-5-6-10-12-8-3-2-4-9-12/h2-10H,1H3

InChI_3D 1S/C12H12O/c1-11(13)7-5-6-10-12-8-3-2-4-9-12/h2-10H,1H3/b7-5+,10-6+

AuxInfo 1/0/N:12,1,2,3,9,8,10,4,5,7,11,6,13/E:(3,4)(8,9)/rA:25nCCCCCCCCCCCCOHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;s6;w7;s8;w9;s10;s11;d11;s1;s2;s3;s4;s5;s7;s8;s9;s10;s12;s12;s12;/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;-1.7321,5.0104,0;-1.7321,6.0104,0;-2.5981,6.5104,0;-.866,6.5104,0;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;-.433,4.7604,0;-2.1651,4.7604,0;-2.8481,6.0774,0;-2.3481,6.9434,0;-3.0311,6.7604,0;

Duplicates CHEMBL104778

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104750-0000104999/CHEMBL104778.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104750-0000104999/CHEMBL104778.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104750-0000104999/CHEMBL104778.sdf

Formula	C₁₂H₁₂O
MW	172.23
InChIKey	PRNUCJKOERXADE-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	25
Number_Heavy_Atoms	13
Number_Rings	1
Number_Bonds	25
Rotat_Bonds	3
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	3.3
logP	2.845
PSA	17.07
MR	55.487
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	6.61435
PM7_Total_Energy_ev	-1930.25897
PM7_Electronic_Energy_ev	-10173.03873
PM7_Dipole_Debye	3.1576
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.297
PM7_LUMO_Energy_ev	-0.958
PM7_COSMO_Area_square_ang	231.96
PM7_COSMO_Volue_cubic_ang	231.31
PM7_Electron_Affinity_ev	0.958
PM7_Ionization_Energy_ev	9.297
PM7_Energy_Gap_ev	8.339
PM7_Global_Hardness_ev	4.1695
PM7_Global_Softness_ev	0.2398369109005876
PM7_Chemical_Potential_ev	-5.1275
PM7_Electronigativity_ev	5.1275
PM7_Back_Donation_Energy_ev	-1.042375
PM7_Electrophilicity_ev	3.1528068413478834
OPENEYE_Name	(3~{E},5~{E})-6-phenylhexa-3,5-dien-2-one
SMILES	c1ccc(cc1)C=CC=CC(=O)C
Canonical_SMILES	CC(=O)/C=C/C=C/c1ccccc1
InChI	1/C12H12O/c1-11(13)7-5-6-10-12-8-3-2-4-9-12/h2-10H,1H3
InChI_3D	1S/C12H12O/c1-11(13)7-5-6-10-12-8-3-2-4-9-12/h2-10H,1H3/b7-5+,10-6+
AuxInfo	1/0/N:12,1,2,3,9,8,10,4,5,7,11,6,13/E:(3,4)(8,9)/rA:25nCCCCCCCCCCCCOHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;s6;w7;s8;w9;s10;s11;d11;s1;s2;s3;s4;s5;s7;s8;s9;s10;s12;s12;s12;/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;-1.7321,5.0104,0;-1.7321,6.0104,0;-2.5981,6.5104,0;-.866,6.5104,0;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;-.433,4.7604,0;-2.1651,4.7604,0;-2.8481,6.0774,0;-2.3481,6.9434,0;-3.0311,6.7604,0;
Duplicates	CHEMBL104778
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104750-0000104999/CHEMBL104778.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104750-0000104999/CHEMBL104778.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104750-0000104999/CHEMBL104778.sdf