CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL106747 (7153)

Formula C₁₆H₁₀Cl₂O

MW 289.16

InChIKey KYTRQFXGXXRFBX-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 29

Number_Heavy_Atoms 19

Number_Rings 3

Number_Bonds 31

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 4.98

logP 4.8158

PSA 17.07

MR 79.1205

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 11.86587

PM7_Total_Energy_ev -2928.60516

PM7_Electronic_Energy_ev -18592.95788

PM7_Dipole_Debye 3.20118

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.936

PM7_LUMO_Energy_ev -0.962

PM7_COSMO_Area_square_ang 288.95

PM7_COSMO_Volue_cubic_ang 319.03

PM7_Electron_Affinity_ev 0.962

PM7_Ionization_Energy_ev 9.936

PM7_Energy_Gap_ev 8.974

PM7_Global_Hardness_ev 4.487

PM7_Global_Softness_ev 0.22286605749944283

PM7_Chemical_Potential_ev -5.449

PM7_Electronigativity_ev 5.449

PM7_Back_Donation_Energy_ev -1.12175

PM7_Electrophilicity_ev 3.308625027858257

OPENEYE_Name (2~{E})-2-[(2,4-dichlorophenyl)methylene]indan-1-one

SMILES c1ccc2c(c1)C(=O)C(=Cc3ccc(cc3Cl)Cl)C2

Canonical_SMILES Clc1ccc(c(c1)Cl)/C=C/1Cc2c(C1=O)cccc2

InChI 1/C16H10Cl2O/c17-13-6-5-11(15(18)9-13)8-12-7-10-3-1-2-4-14(10)16(12)19/h1-6,8-9H,7H2

InChI_3D 1S/C16H10Cl2O/c17-13-6-5-11(15(18)9-13)8-12-7-10-3-1-2-4-14(10)16(12)19/h1-6,8-9H,7H2/b12-8+

AuxInfo 1/0/N:2,1,5,3,4,6,16,15,7,10,9,14,11,8,12,13,18,19,17/rA:29nCCCCCCCCCCCCCCCCOClClHHHHHHHHHH/rB:d1;s1;;s2;d4;;d3;s4;d5s8;s6d7;s7d9;s8;s13;s9w14;s10s14;d13;s11;s12;s1;s2;s3;s4;s5;s6;s7;s15;s16;s16;/rC:;0,1.0058,0;.868,-.4979,0;4.6555,2.8869,0;.868,1.5137,0;5.1554,3.753,0;6.6606,2.8899,0;1.736,-.0013,0;5.1607,2.0179,0;1.736,1.0058,0;6.1554,3.7589,0;6.1659,2.0149,0;2.6938,-.3126,0;3.2858,.5022,0;4.2858,.5023,0;2.6938,1.3168,0;3.0028,-1.2637,0;6.6516,4.6271,0;6.6685,1.1504,0;-.4327,-.2506,0;-.4337,1.2545,0;.8677,-.9979,0;4.1555,2.8861,0;.868,2.0137,0;4.9041,4.1852,0;7.1606,2.8928,0;4.5358,.0693,0;2.4905,1.7736,0;3.1268,1.5668,0;

Duplicates CHEMBL106747

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106500-0000106749/CHEMBL106747.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106500-0000106749/CHEMBL106747.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106500-0000106749/CHEMBL106747.sdf

Formula	C₁₆H₁₀Cl₂O
MW	289.16
InChIKey	KYTRQFXGXXRFBX-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	29
Number_Heavy_Atoms	19
Number_Rings	3
Number_Bonds	31
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	4.98
logP	4.8158
PSA	17.07
MR	79.1205
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	11.86587
PM7_Total_Energy_ev	-2928.60516
PM7_Electronic_Energy_ev	-18592.95788
PM7_Dipole_Debye	3.20118
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.936
PM7_LUMO_Energy_ev	-0.962
PM7_COSMO_Area_square_ang	288.95
PM7_COSMO_Volue_cubic_ang	319.03
PM7_Electron_Affinity_ev	0.962
PM7_Ionization_Energy_ev	9.936
PM7_Energy_Gap_ev	8.974
PM7_Global_Hardness_ev	4.487
PM7_Global_Softness_ev	0.22286605749944283
PM7_Chemical_Potential_ev	-5.449
PM7_Electronigativity_ev	5.449
PM7_Back_Donation_Energy_ev	-1.12175
PM7_Electrophilicity_ev	3.308625027858257
OPENEYE_Name	(2~{E})-2-[(2,4-dichlorophenyl)methylene]indan-1-one
SMILES	c1ccc2c(c1)C(=O)C(=Cc3ccc(cc3Cl)Cl)C2
Canonical_SMILES	Clc1ccc(c(c1)Cl)/C=C/1Cc2c(C1=O)cccc2
InChI	1/C16H10Cl2O/c17-13-6-5-11(15(18)9-13)8-12-7-10-3-1-2-4-14(10)16(12)19/h1-6,8-9H,7H2
InChI_3D	1S/C16H10Cl2O/c17-13-6-5-11(15(18)9-13)8-12-7-10-3-1-2-4-14(10)16(12)19/h1-6,8-9H,7H2/b12-8+
AuxInfo	1/0/N:2,1,5,3,4,6,16,15,7,10,9,14,11,8,12,13,18,19,17/rA:29nCCCCCCCCCCCCCCCCOClClHHHHHHHHHH/rB:d1;s1;;s2;d4;;d3;s4;d5s8;s6d7;s7d9;s8;s13;s9w14;s10s14;d13;s11;s12;s1;s2;s3;s4;s5;s6;s7;s15;s16;s16;/rC:;0,1.0058,0;.868,-.4979,0;4.6555,2.8869,0;.868,1.5137,0;5.1554,3.753,0;6.6606,2.8899,0;1.736,-.0013,0;5.1607,2.0179,0;1.736,1.0058,0;6.1554,3.7589,0;6.1659,2.0149,0;2.6938,-.3126,0;3.2858,.5022,0;4.2858,.5023,0;2.6938,1.3168,0;3.0028,-1.2637,0;6.6516,4.6271,0;6.6685,1.1504,0;-.4327,-.2506,0;-.4337,1.2545,0;.8677,-.9979,0;4.1555,2.8861,0;.868,2.0137,0;4.9041,4.1852,0;7.1606,2.8928,0;4.5358,.0693,0;2.4905,1.7736,0;3.1268,1.5668,0;
Duplicates	CHEMBL106747
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106500-0000106749/CHEMBL106747.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106500-0000106749/CHEMBL106747.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106500-0000106749/CHEMBL106747.sdf