CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL107524 (8039)

Formula C₁₇H₁₄O

MW 234.3

InChIKey HSYNVFYZSRFHGY-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 32

Number_Heavy_Atoms 18

Number_Rings 3

Number_Bonds 34

Rotat_Bonds 1

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 4.04

logP 3.8174

PSA 17.07

MR 74.0665

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 20.38346

PM7_Total_Energy_ev -2571.67904

PM7_Electronic_Energy_ev -17051.29141

PM7_Dipole_Debye 3.29157

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.567

PM7_LUMO_Energy_ev -0.758

PM7_COSMO_Area_square_ang 269.85

PM7_COSMO_Volue_cubic_ang 295.66

PM7_Electron_Affinity_ev 0.758

PM7_Ionization_Energy_ev 9.567

PM7_Energy_Gap_ev 8.809

PM7_Global_Hardness_ev 4.4045

PM7_Global_Softness_ev 0.22704052673402203

PM7_Chemical_Potential_ev -5.1625

PM7_Electronigativity_ev 5.1625

PM7_Back_Donation_Energy_ev -1.101125

PM7_Electrophilicity_ev 3.025474656601203

OPENEYE_Name (2~{E})-2-(o-tolylmethylene)indan-1-one

SMILES c1ccc2c(c1)C(=O)C(=Cc3ccccc3C)C2

Canonical_SMILES Cc1ccccc1/C=C/1Cc2c(C1=O)cccc2

InChI 1/C17H14O/c1-12-6-2-3-7-13(12)10-15-11-14-8-4-5-9-16(14)17(15)18/h2-10H,11H2,1H3

InChI_3D 1S/C17H14O/c1-12-6-2-3-7-13(12)10-15-11-14-8-4-5-9-16(14)17(15)18/h2-10H,11H2,1H3/b15-10+

AuxInfo 1/0/N:17,4,2,3,1,8,6,7,5,15,16,12,10,11,14,9,13,18/rA:32nCCCCCCCCCCCCCCCCCOHHHHHHHHHHHHHH/rB:;d1;d2;s1;s2;s3;s4;d5;d6;d7s9;d8s10;s9;s13;s10w14;s11s14;s12;d13;s1;s2;s3;s4;s5;s6;s7;s8;s15;s16;s16;s17;s17;s17;/rC:;5.1554,3.753,0;0,1.0058,0;6.1554,3.7589,0;.868,-.4979,0;4.6555,2.8869,0;.868,1.5137,0;6.6606,2.8899,0;1.736,-.0013,0;5.1607,2.0179,0;1.736,1.0058,0;6.1659,2.0149,0;2.6938,-.3126,0;3.2858,.5022,0;4.2858,.5023,0;2.6938,1.3168,0;6.6685,1.1504,0;3.0028,-1.2637,0;-.4327,-.2506,0;4.9041,4.1852,0;-.4337,1.2545,0;6.4035,4.193,0;.8677,-.9979,0;4.1555,2.8861,0;.868,2.0137,0;7.1606,2.8928,0;4.5358,.0693,0;2.4905,1.7736,0;3.1268,1.5668,0;7.1007,1.4017,0;6.2362,.8991,0;6.9198,.7182,0;

Duplicates CHEMBL107524

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107500-0000107749/CHEMBL107524.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107500-0000107749/CHEMBL107524.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107500-0000107749/CHEMBL107524.sdf

Formula	C₁₇H₁₄O
MW	234.3
InChIKey	HSYNVFYZSRFHGY-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	32
Number_Heavy_Atoms	18
Number_Rings	3
Number_Bonds	34
Rotat_Bonds	1
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	4.04
logP	3.8174
PSA	17.07
MR	74.0665
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	20.38346
PM7_Total_Energy_ev	-2571.67904
PM7_Electronic_Energy_ev	-17051.29141
PM7_Dipole_Debye	3.29157
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.567
PM7_LUMO_Energy_ev	-0.758
PM7_COSMO_Area_square_ang	269.85
PM7_COSMO_Volue_cubic_ang	295.66
PM7_Electron_Affinity_ev	0.758
PM7_Ionization_Energy_ev	9.567
PM7_Energy_Gap_ev	8.809
PM7_Global_Hardness_ev	4.4045
PM7_Global_Softness_ev	0.22704052673402203
PM7_Chemical_Potential_ev	-5.1625
PM7_Electronigativity_ev	5.1625
PM7_Back_Donation_Energy_ev	-1.101125
PM7_Electrophilicity_ev	3.025474656601203
OPENEYE_Name	(2~{E})-2-(o-tolylmethylene)indan-1-one
SMILES	c1ccc2c(c1)C(=O)C(=Cc3ccccc3C)C2
Canonical_SMILES	Cc1ccccc1/C=C/1Cc2c(C1=O)cccc2
InChI	1/C17H14O/c1-12-6-2-3-7-13(12)10-15-11-14-8-4-5-9-16(14)17(15)18/h2-10H,11H2,1H3
InChI_3D	1S/C17H14O/c1-12-6-2-3-7-13(12)10-15-11-14-8-4-5-9-16(14)17(15)18/h2-10H,11H2,1H3/b15-10+
AuxInfo	1/0/N:17,4,2,3,1,8,6,7,5,15,16,12,10,11,14,9,13,18/rA:32nCCCCCCCCCCCCCCCCCOHHHHHHHHHHHHHH/rB:;d1;d2;s1;s2;s3;s4;d5;d6;d7s9;d8s10;s9;s13;s10w14;s11s14;s12;d13;s1;s2;s3;s4;s5;s6;s7;s8;s15;s16;s16;s17;s17;s17;/rC:;5.1554,3.753,0;0,1.0058,0;6.1554,3.7589,0;.868,-.4979,0;4.6555,2.8869,0;.868,1.5137,0;6.6606,2.8899,0;1.736,-.0013,0;5.1607,2.0179,0;1.736,1.0058,0;6.1659,2.0149,0;2.6938,-.3126,0;3.2858,.5022,0;4.2858,.5023,0;2.6938,1.3168,0;6.6685,1.1504,0;3.0028,-1.2637,0;-.4327,-.2506,0;4.9041,4.1852,0;-.4337,1.2545,0;6.4035,4.193,0;.8677,-.9979,0;4.1555,2.8861,0;.868,2.0137,0;7.1606,2.8928,0;4.5358,.0693,0;2.4905,1.7736,0;3.1268,1.5668,0;7.1007,1.4017,0;6.2362,.8991,0;6.9198,.7182,0;
Duplicates	CHEMBL107524
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107500-0000107749/CHEMBL107524.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107500-0000107749/CHEMBL107524.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107500-0000107749/CHEMBL107524.sdf