CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL100688 (731)

Formula C₁₇H₁₇Cl₂NO₂

MW 338.23

InChIKey OVRUMJBIPFJMIO-UYBDAZJANA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 39

Number_Heavy_Atoms 22

Number_Rings 2

Number_Bonds 40

Rotat_Bonds 5

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 3

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 3

Lipinski_Violations 1

XLogP3 0

XLogP 5.48

logP 5.3218

PSA 49.33

MR 91.9692

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -70.15088

PM7_Total_Energy_ev -3628.53118

PM7_Electronic_Energy_ev -25374.79684

PM7_Dipole_Debye 3.63476

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -8.696

PM7_LUMO_Energy_ev -1.345

PM7_COSMO_Area_square_ang 343.14

PM7_COSMO_Volue_cubic_ang 384.51

PM7_Electron_Affinity_ev 1.345

PM7_Ionization_Energy_ev 8.696

PM7_Energy_Gap_ev 7.351

PM7_Global_Hardness_ev 3.6755

PM7_Global_Softness_ev 0.2720718269623181

PM7_Chemical_Potential_ev -5.0205

PM7_Electronigativity_ev 5.0205

PM7_Back_Donation_Energy_ev -0.918875

PM7_Electrophilicity_ev 3.428842368385254

OPENEYE_Name ~{N}-(4-~{tert}-butylphenyl)-3,5-dichloro-2-hydroxy-benzamide

SMILES c1cc(ccc1C(C)(C)C)NC(=O)c2cc(cc(c2O)Cl)Cl

Canonical_SMILES Clc1cc(Cl)c(c(c1)C(=O)Nc1ccc(cc1)C(C)(C)C)O

InChI 1/C17H17Cl2NO2/c1-17(2,3)10-4-6-12(7-5-10)20-16(22)13-8-11(18)9-14(19)15(13)21/h4-9,21H,1-3H3,(H,20,22)/f/h20H

InChI_3D 1S/C17H17Cl2NO2/c1-17(2,3)10-4-6-12(7-5-10)20-16(22)13-8-11(18)9-14(19)15(13)21/h4-9,21H,1-3H3,(H,20,22)

AuxInfo 1/1/N:14,15,16,1,2,3,4,5,6,8,11,9,7,12,10,13,17,21,22,18,20,19/E:(1,2,3)(4,5)(6,7)/F:m/E:m/rA:39nCCCCCCCCCCCCCCCCCNOOClClHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;d5;s1d2;s3d4;s7;s5d6;s6d10;s7;;;;s8s14s15s16;s9s13;d13;s10;s11;s12;s1;s2;s3;s4;s5;s6;s14;s14;s14;s15;s15;s15;s16;s16;s16;s18;s20;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-.0007,5.0117,0;-.8661,6.5156,0;-.866,4.5104,0;;0,2.0104,0;-1.7358,5.0143,0;.0037,6.0117,0;-1.7403,6.0194,0;-.866,3.5104,0;1,-1,0;0,-2,0;-1,-1,0;0,-1,0;0,3.0104,0;-1.7321,3.0104,0;-2.6011,4.513,0;.8711,6.5092,0;-2.6056,6.5207,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;.4319,4.761,0;-.8639,7.0156,0;1,-1.5,0;1,-.5,0;1.5,-1,0;-.5,-2,0;0,-2.5,0;.5,-2,0;-1,-1.5,0;-1,-.5,0;-1.5,-1,0;.433,3.2604,0;-2.6004,4.013,0;

Duplicates CHEMBL100688

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100500-0000100749/CHEMBL100688.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100500-0000100749/CHEMBL100688.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100500-0000100749/CHEMBL100688.sdf

Formula	C₁₇H₁₇Cl₂NO₂
MW	338.23
InChIKey	OVRUMJBIPFJMIO-UYBDAZJANA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	39
Number_Heavy_Atoms	22
Number_Rings	2
Number_Bonds	40
Rotat_Bonds	5
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	3
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	3
Lipinski_Violations	1
XLogP3	0
XLogP	5.48
logP	5.3218
PSA	49.33
MR	91.9692
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-70.15088
PM7_Total_Energy_ev	-3628.53118
PM7_Electronic_Energy_ev	-25374.79684
PM7_Dipole_Debye	3.63476
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-8.696
PM7_LUMO_Energy_ev	-1.345
PM7_COSMO_Area_square_ang	343.14
PM7_COSMO_Volue_cubic_ang	384.51
PM7_Electron_Affinity_ev	1.345
PM7_Ionization_Energy_ev	8.696
PM7_Energy_Gap_ev	7.351
PM7_Global_Hardness_ev	3.6755
PM7_Global_Softness_ev	0.2720718269623181
PM7_Chemical_Potential_ev	-5.0205
PM7_Electronigativity_ev	5.0205
PM7_Back_Donation_Energy_ev	-0.918875
PM7_Electrophilicity_ev	3.428842368385254
OPENEYE_Name	~{N}-(4-~{tert}-butylphenyl)-3,5-dichloro-2-hydroxy-benzamide
SMILES	c1cc(ccc1C(C)(C)C)NC(=O)c2cc(cc(c2O)Cl)Cl
Canonical_SMILES	Clc1cc(Cl)c(c(c1)C(=O)Nc1ccc(cc1)C(C)(C)C)O
InChI	1/C17H17Cl2NO2/c1-17(2,3)10-4-6-12(7-5-10)20-16(22)13-8-11(18)9-14(19)15(13)21/h4-9,21H,1-3H3,(H,20,22)/f/h20H
InChI_3D	1S/C17H17Cl2NO2/c1-17(2,3)10-4-6-12(7-5-10)20-16(22)13-8-11(18)9-14(19)15(13)21/h4-9,21H,1-3H3,(H,20,22)
AuxInfo	1/1/N:14,15,16,1,2,3,4,5,6,8,11,9,7,12,10,13,17,21,22,18,20,19/E:(1,2,3)(4,5)(6,7)/F:m/E:m/rA:39nCCCCCCCCCCCCCCCCCNOOClClHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;d5;s1d2;s3d4;s7;s5d6;s6d10;s7;;;;s8s14s15s16;s9s13;d13;s10;s11;s12;s1;s2;s3;s4;s5;s6;s14;s14;s14;s15;s15;s15;s16;s16;s16;s18;s20;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-.0007,5.0117,0;-.8661,6.5156,0;-.866,4.5104,0;;0,2.0104,0;-1.7358,5.0143,0;.0037,6.0117,0;-1.7403,6.0194,0;-.866,3.5104,0;1,-1,0;0,-2,0;-1,-1,0;0,-1,0;0,3.0104,0;-1.7321,3.0104,0;-2.6011,4.513,0;.8711,6.5092,0;-2.6056,6.5207,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;.4319,4.761,0;-.8639,7.0156,0;1,-1.5,0;1,-.5,0;1.5,-1,0;-.5,-2,0;0,-2.5,0;.5,-2,0;-1,-1.5,0;-1,-.5,0;-1.5,-1,0;.433,3.2604,0;-2.6004,4.013,0;
Duplicates	CHEMBL100688
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100500-0000100749/CHEMBL100688.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100500-0000100749/CHEMBL100688.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100500-0000100749/CHEMBL100688.sdf