CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5191070 (2533349)

Formula C₁₇H₁₁Cl₂NO

MW 316.19

InChIKey SGTGBXYUCAVUQC-UYBDAZJANA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 32

Number_Heavy_Atoms 21

Number_Rings 3

Number_Bonds 34

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 2

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 2

Lipinski_Violations 1

XLogP3 0

XLogP 5.16

logP 5.4719

PSA 29.1

MR 88.1822

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 14.40689

PM7_Total_Energy_ev -3251.44165

PM7_Electronic_Energy_ev -21893.83839

PM7_Dipole_Debye 2.45174

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.465

PM7_LUMO_Energy_ev -1.3

PM7_COSMO_Area_square_ang 308.89

PM7_COSMO_Volue_cubic_ang 344.33

PM7_Electron_Affinity_ev 1.3

PM7_Ionization_Energy_ev 8.465

PM7_Energy_Gap_ev 7.165

PM7_Global_Hardness_ev 3.5825

PM7_Global_Softness_ev 0.2791346824842987

PM7_Chemical_Potential_ev -4.8825

PM7_Electronigativity_ev 4.8825

PM7_Back_Donation_Energy_ev -0.895625

PM7_Electrophilicity_ev 3.3271188066992323

OPENEYE_Name 2,4-dichloro-~{N}-(1-naphthyl)benzamide

SMILES c1ccc2c(c1)cccc2NC(=O)c3ccc(cc3Cl)Cl

Canonical_SMILES Clc1ccc(c(c1)Cl)C(=O)Nc1cccc2c1cccc2

InChI 1/C17H11Cl2NO/c18-12-8-9-14(15(19)10-12)17(21)20-16-7-3-5-11-4-1-2-6-13(11)16/h1-10H,(H,20,21)/f/h20H

InChI_3D 1S/C17H11Cl2NO/c18-12-8-9-14(15(19)10-12)17(21)20-16-7-3-5-11-4-1-2-6-13(11)16/h1-10H,(H,20,21)

AuxInfo 1/1/N:1,2,3,4,6,5,8,9,7,10,11,15,12,13,16,14,17,20,21,18,19/F:m/rA:32nCCCCCCCCCCCCCCCCCNOClClHHHHHHHHHHH/rB:d1;;s1;s2;d3;;s3;d7;;d4s6;d5s11;s7;d8s12;s9d10;s10d13;s13;s14s17;d17;s15;s16;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s18;/rC:;0,1.0057,0;3.4748,.0022,0;.8679,-.4978,0;.8679,1.5135,0;2.6038,-.4989,0;2.5872,4.5124,0;3.4735,1.0079,0;2.5845,5.5124,0;4.3196,5.5221,0;1.7371,0,0;1.7358,1.0057,0;3.4605,4.0147,0;2.6012,1.5124,0;3.4462,6.0198,0;4.3312,4.517,0;3.4632,3.0147,0;2.5985,2.5124,0;4.3306,2.517,0;3.4392,7.0198,0;5.2,4.0219,0;-.4327,-.2506,0;-.4337,1.2544,0;3.9078,-.2478,0;.8677,-.9978,0;.8679,2.0135,0;2.6037,-.9989,0;2.1552,4.2606,0;3.9064,1.258,0;2.1501,5.76,0;4.7504,5.7758,0;2.1648,2.7612,0;

Duplicates CHEMBL5191070

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191000-0005191249/CHEMBL5191070.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191000-0005191249/CHEMBL5191070.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191000-0005191249/CHEMBL5191070.sdf

Formula	C₁₇H₁₁Cl₂NO
MW	316.19
InChIKey	SGTGBXYUCAVUQC-UYBDAZJANA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	32
Number_Heavy_Atoms	21
Number_Rings	3
Number_Bonds	34
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	2
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	2
Lipinski_Violations	1
XLogP3	0
XLogP	5.16
logP	5.4719
PSA	29.1
MR	88.1822
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	14.40689
PM7_Total_Energy_ev	-3251.44165
PM7_Electronic_Energy_ev	-21893.83839
PM7_Dipole_Debye	2.45174
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.465
PM7_LUMO_Energy_ev	-1.3
PM7_COSMO_Area_square_ang	308.89
PM7_COSMO_Volue_cubic_ang	344.33
PM7_Electron_Affinity_ev	1.3
PM7_Ionization_Energy_ev	8.465
PM7_Energy_Gap_ev	7.165
PM7_Global_Hardness_ev	3.5825
PM7_Global_Softness_ev	0.2791346824842987
PM7_Chemical_Potential_ev	-4.8825
PM7_Electronigativity_ev	4.8825
PM7_Back_Donation_Energy_ev	-0.895625
PM7_Electrophilicity_ev	3.3271188066992323
OPENEYE_Name	2,4-dichloro-~{N}-(1-naphthyl)benzamide
SMILES	c1ccc2c(c1)cccc2NC(=O)c3ccc(cc3Cl)Cl
Canonical_SMILES	Clc1ccc(c(c1)Cl)C(=O)Nc1cccc2c1cccc2
InChI	1/C17H11Cl2NO/c18-12-8-9-14(15(19)10-12)17(21)20-16-7-3-5-11-4-1-2-6-13(11)16/h1-10H,(H,20,21)/f/h20H
InChI_3D	1S/C17H11Cl2NO/c18-12-8-9-14(15(19)10-12)17(21)20-16-7-3-5-11-4-1-2-6-13(11)16/h1-10H,(H,20,21)
AuxInfo	1/1/N:1,2,3,4,6,5,8,9,7,10,11,15,12,13,16,14,17,20,21,18,19/F:m/rA:32nCCCCCCCCCCCCCCCCCNOClClHHHHHHHHHHH/rB:d1;;s1;s2;d3;;s3;d7;;d4s6;d5s11;s7;d8s12;s9d10;s10d13;s13;s14s17;d17;s15;s16;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s18;/rC:;0,1.0057,0;3.4748,.0022,0;.8679,-.4978,0;.8679,1.5135,0;2.6038,-.4989,0;2.5872,4.5124,0;3.4735,1.0079,0;2.5845,5.5124,0;4.3196,5.5221,0;1.7371,0,0;1.7358,1.0057,0;3.4605,4.0147,0;2.6012,1.5124,0;3.4462,6.0198,0;4.3312,4.517,0;3.4632,3.0147,0;2.5985,2.5124,0;4.3306,2.517,0;3.4392,7.0198,0;5.2,4.0219,0;-.4327,-.2506,0;-.4337,1.2544,0;3.9078,-.2478,0;.8677,-.9978,0;.8679,2.0135,0;2.6037,-.9989,0;2.1552,4.2606,0;3.9064,1.258,0;2.1501,5.76,0;4.7504,5.7758,0;2.1648,2.7612,0;
Duplicates	CHEMBL5191070
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191000-0005191249/CHEMBL5191070.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191000-0005191249/CHEMBL5191070.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191000-0005191249/CHEMBL5191070.sdf