CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI38451 (12331)

Formula C₁₈H₁₉ClN₂O₂

MW 330.81

InChIKey CNKHSLKYRMDDNQ-UYBDAZJANA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 42

Number_Heavy_Atoms 23

Number_Rings 2

Number_Bonds 43

Rotat_Bonds 6

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 4

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 4.47

logP 4.3166

PSA 49.41

MR 91.5187

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -29.21018

PM7_Total_Energy_ev -3696.5142

PM7_Electronic_Energy_ev -28734.27426

PM7_Dipole_Debye 4.23375

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.59

PM7_LUMO_Energy_ev -1.012

PM7_COSMO_Area_square_ang 332.63

PM7_COSMO_Volue_cubic_ang 403.33

PM7_Electron_Affinity_ev 1.012

PM7_Ionization_Energy_ev 9.59

PM7_Energy_Gap_ev 8.578

PM7_Global_Hardness_ev 4.289

PM7_Global_Softness_ev 0.23315458148752624

PM7_Chemical_Potential_ev -5.301

PM7_Electronigativity_ev 5.301

PM7_Back_Donation_Energy_ev -1.07225

PM7_Electrophilicity_ev 3.2758919328514806

OPENEYE_Name ~{N}'-benzoyl-~{N}'-~{tert}-butyl-4-chloro-benzohydrazide

SMILES c1ccc(cc1)C(=O)N(C(C)(C)C)NC(=O)c2ccc(cc2)Cl

Canonical_SMILES Clc1ccc(cc1)C(=O)NN(C(C)(C)C)C(=O)c1ccccc1

InChI 1/C18H19ClN2O2/c1-18(2,3)21(17(23)14-7-5-4-6-8-14)20-16(22)13-9-11-15(19)12-10-13/h4-12H,1-3H3,(H,20,22)/f/h20H

InChI_3D 1S/C18H19ClN2O2/c1-18(2,3)21(17(23)14-7-5-4-6-8-14)20-16(22)13-9-11-15(19)12-10-13/h4-12H,1-3H3,(H,20,22)

AuxInfo 1/1/N:15,16,17,1,2,3,4,5,6,7,8,9,11,10,12,13,14,18,23,19,20,21,22/E:(1,2,3)(5,6)(7,8)(9,10)(11,12)/F:m/E:m/rA:42nCCCCCCCCCCCCCCCCCCNNOOClHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d6;s7;d4s5;s6d7;s8d9;s11;s10;;;;s15s16s17;s13;s14s18s19;d13;d14;s12;s1;s2;s3;s4;s5;s6;s7;s8;s9;s15;s15;s15;s16;s16;s16;s17;s17;s17;s19;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-4.3287,4.2629,0;-3.4612,2.7604,0;-5.1992,3.7603,0;-4.3317,2.2578,0;0,2.0104,0;-3.4641,3.7604,0;-5.2052,2.7552,0;-2.5981,4.2604,0;0,3.7604,0;-.866,6.2604,0;-1.866,5.2604,0;.134,5.2604,0;-.866,5.2604,0;-1.7321,3.7604,0;-.866,4.2604,0;-2.5981,5.2604,0;.866,4.2604,0;-6.0712,2.2552,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-4.328,4.7629,0;-3.0278,2.511,0;-5.6315,4.0116,0;-4.3303,1.7578,0;-.366,6.2604,0;-1.366,6.2604,0;-.866,6.7604,0;-1.866,5.7604,0;-1.866,4.7604,0;-2.366,5.2604,0;.134,4.7604,0;.134,5.7604,0;.634,5.2604,0;-1.7321,3.2604,0;

Duplicates ChEBI38451

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038250-0000038499/ChEBI38451.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038250-0000038499/ChEBI38451.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038250-0000038499/ChEBI38451.sdf

Formula	C₁₈H₁₉ClN₂O₂
MW	330.81
InChIKey	CNKHSLKYRMDDNQ-UYBDAZJANA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	42
Number_Heavy_Atoms	23
Number_Rings	2
Number_Bonds	43
Rotat_Bonds	6
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	4
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	4.47
logP	4.3166
PSA	49.41
MR	91.5187
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-29.21018
PM7_Total_Energy_ev	-3696.5142
PM7_Electronic_Energy_ev	-28734.27426
PM7_Dipole_Debye	4.23375
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.59
PM7_LUMO_Energy_ev	-1.012
PM7_COSMO_Area_square_ang	332.63
PM7_COSMO_Volue_cubic_ang	403.33
PM7_Electron_Affinity_ev	1.012
PM7_Ionization_Energy_ev	9.59
PM7_Energy_Gap_ev	8.578
PM7_Global_Hardness_ev	4.289
PM7_Global_Softness_ev	0.23315458148752624
PM7_Chemical_Potential_ev	-5.301
PM7_Electronigativity_ev	5.301
PM7_Back_Donation_Energy_ev	-1.07225
PM7_Electrophilicity_ev	3.2758919328514806
OPENEYE_Name	~{N}'-benzoyl-~{N}'-~{tert}-butyl-4-chloro-benzohydrazide
SMILES	c1ccc(cc1)C(=O)N(C(C)(C)C)NC(=O)c2ccc(cc2)Cl
Canonical_SMILES	Clc1ccc(cc1)C(=O)NN(C(C)(C)C)C(=O)c1ccccc1
InChI	1/C18H19ClN2O2/c1-18(2,3)21(17(23)14-7-5-4-6-8-14)20-16(22)13-9-11-15(19)12-10-13/h4-12H,1-3H3,(H,20,22)/f/h20H
InChI_3D	1S/C18H19ClN2O2/c1-18(2,3)21(17(23)14-7-5-4-6-8-14)20-16(22)13-9-11-15(19)12-10-13/h4-12H,1-3H3,(H,20,22)
AuxInfo	1/1/N:15,16,17,1,2,3,4,5,6,7,8,9,11,10,12,13,14,18,23,19,20,21,22/E:(1,2,3)(5,6)(7,8)(9,10)(11,12)/F:m/E:m/rA:42nCCCCCCCCCCCCCCCCCCNNOOClHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d6;s7;d4s5;s6d7;s8d9;s11;s10;;;;s15s16s17;s13;s14s18s19;d13;d14;s12;s1;s2;s3;s4;s5;s6;s7;s8;s9;s15;s15;s15;s16;s16;s16;s17;s17;s17;s19;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-4.3287,4.2629,0;-3.4612,2.7604,0;-5.1992,3.7603,0;-4.3317,2.2578,0;0,2.0104,0;-3.4641,3.7604,0;-5.2052,2.7552,0;-2.5981,4.2604,0;0,3.7604,0;-.866,6.2604,0;-1.866,5.2604,0;.134,5.2604,0;-.866,5.2604,0;-1.7321,3.7604,0;-.866,4.2604,0;-2.5981,5.2604,0;.866,4.2604,0;-6.0712,2.2552,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-4.328,4.7629,0;-3.0278,2.511,0;-5.6315,4.0116,0;-4.3303,1.7578,0;-.366,6.2604,0;-1.366,6.2604,0;-.866,6.7604,0;-1.866,5.7604,0;-1.866,4.7604,0;-2.366,5.2604,0;.134,4.7604,0;.134,5.7604,0;.634,5.2604,0;-1.7321,3.2604,0;
Duplicates	ChEBI38451
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038250-0000038499/ChEBI38451.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038250-0000038499/ChEBI38451.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038250-0000038499/ChEBI38451.sdf