CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL104452 (4626)

Formula C₁₄H₁₂O

MW 196.25

InChIKey ANSMNUDVLLXIEM-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 27

Number_Heavy_Atoms 15

Number_Rings 2

Number_Bonds 28

Rotat_Bonds 2

Unbranched_Chain 2

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 3.61

logP 3.442

PSA 17.07

MR 63.853

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 13.01682

PM7_Total_Energy_ev -2176.12934

PM7_Electronic_Energy_ev -12620.58605

PM7_Dipole_Debye 3.14218

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.865

PM7_LUMO_Energy_ev -1.086

PM7_COSMO_Area_square_ang 242.62

PM7_COSMO_Volue_cubic_ang 249.13

PM7_Electron_Affinity_ev 1.086

PM7_Ionization_Energy_ev 8.865

PM7_Energy_Gap_ev 7.779

PM7_Global_Hardness_ev 3.8895

PM7_Global_Softness_ev 0.2571024553284484

PM7_Chemical_Potential_ev -4.9755

PM7_Electronigativity_ev 4.9755

PM7_Back_Donation_Energy_ev -0.972375

PM7_Electrophilicity_ev 3.1823628037022753

OPENEYE_Name (~{E})-4-(2-naphthyl)but-3-en-2-one

SMILES c1ccc2cc(ccc2c1)C=CC(=O)C

Canonical_SMILES CC(=O)/C=C/c1ccc2c(c1)cccc2

InChI 1/C14H12O/c1-11(15)6-7-12-8-9-13-4-2-3-5-14(13)10-12/h2-10H,1H3

InChI_3D 1S/C14H12O/c1-11(15)6-7-12-8-9-13-4-2-3-5-14(13)10-12/h2-10H,1H3/b7-6+

AuxInfo 1/0/N:14,1,2,3,4,12,11,6,5,7,13,10,8,9,15/rA:27nCCCCCCCCCCCCCCOHHHHHHHHHHHH/rB:d1;s1;s2;;d5;;d3s5;d4s7s8;s6d7;s10;w11;s12;s13;d13;s1;s2;s3;s4;s5;s6;s7;s11;s12;s14;s14;s14;/rC:;0,1.0057,0;.8679,-.4978,0;.8679,1.5135,0;2.6038,-.4989,0;3.4748,.0022,0;2.6012,1.5124,0;1.7371,0,0;1.7358,1.0057,0;3.4735,1.0079,0;4.3394,1.5081,0;4.3391,2.5081,0;5.205,3.0084,0;5.2047,4.0084,0;6.0712,2.5086,0;-.4327,-.2506,0;-.4337,1.2544,0;.8677,-.9978,0;.8679,2.0135,0;2.6037,-.9989,0;3.9078,-.2479,0;2.5999,2.0124,0;4.7725,1.2583,0;3.906,2.758,0;4.7047,4.0082,0;5.7047,4.0085,0;5.2046,4.5084,0;

Duplicates CHEMBL104452

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104250-0000104499/CHEMBL104452.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104250-0000104499/CHEMBL104452.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104250-0000104499/CHEMBL104452.sdf

Formula	C₁₄H₁₂O
MW	196.25
InChIKey	ANSMNUDVLLXIEM-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	27
Number_Heavy_Atoms	15
Number_Rings	2
Number_Bonds	28
Rotat_Bonds	2
Unbranched_Chain	2
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	3.61
logP	3.442
PSA	17.07
MR	63.853
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	13.01682
PM7_Total_Energy_ev	-2176.12934
PM7_Electronic_Energy_ev	-12620.58605
PM7_Dipole_Debye	3.14218
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.865
PM7_LUMO_Energy_ev	-1.086
PM7_COSMO_Area_square_ang	242.62
PM7_COSMO_Volue_cubic_ang	249.13
PM7_Electron_Affinity_ev	1.086
PM7_Ionization_Energy_ev	8.865
PM7_Energy_Gap_ev	7.779
PM7_Global_Hardness_ev	3.8895
PM7_Global_Softness_ev	0.2571024553284484
PM7_Chemical_Potential_ev	-4.9755
PM7_Electronigativity_ev	4.9755
PM7_Back_Donation_Energy_ev	-0.972375
PM7_Electrophilicity_ev	3.1823628037022753
OPENEYE_Name	(~{E})-4-(2-naphthyl)but-3-en-2-one
SMILES	c1ccc2cc(ccc2c1)C=CC(=O)C
Canonical_SMILES	CC(=O)/C=C/c1ccc2c(c1)cccc2
InChI	1/C14H12O/c1-11(15)6-7-12-8-9-13-4-2-3-5-14(13)10-12/h2-10H,1H3
InChI_3D	1S/C14H12O/c1-11(15)6-7-12-8-9-13-4-2-3-5-14(13)10-12/h2-10H,1H3/b7-6+
AuxInfo	1/0/N:14,1,2,3,4,12,11,6,5,7,13,10,8,9,15/rA:27nCCCCCCCCCCCCCCOHHHHHHHHHHHH/rB:d1;s1;s2;;d5;;d3s5;d4s7s8;s6d7;s10;w11;s12;s13;d13;s1;s2;s3;s4;s5;s6;s7;s11;s12;s14;s14;s14;/rC:;0,1.0057,0;.8679,-.4978,0;.8679,1.5135,0;2.6038,-.4989,0;3.4748,.0022,0;2.6012,1.5124,0;1.7371,0,0;1.7358,1.0057,0;3.4735,1.0079,0;4.3394,1.5081,0;4.3391,2.5081,0;5.205,3.0084,0;5.2047,4.0084,0;6.0712,2.5086,0;-.4327,-.2506,0;-.4337,1.2544,0;.8677,-.9978,0;.8679,2.0135,0;2.6037,-.9989,0;3.9078,-.2479,0;2.5999,2.0124,0;4.7725,1.2583,0;3.906,2.758,0;4.7047,4.0082,0;5.7047,4.0085,0;5.2046,4.5084,0;
Duplicates	CHEMBL104452
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104250-0000104499/CHEMBL104452.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104250-0000104499/CHEMBL104452.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104250-0000104499/CHEMBL104452.sdf