CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI192644 (106210)

Formula C₁₄H₁₂ClN₃O₂

MW 289.72

InChIKey WQXAHVNGFDZOEN-JLGFQASFNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 32

Number_Heavy_Atoms 20

Number_Rings 2

Number_Bonds 33

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 5

HB_Donor 3

HB_Acceptor 2

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 2.5

logP 3.36

PSA 84.22

MR 76.5628

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -17.58443

PM7_Total_Energy_ev -3297.05699

PM7_Electronic_Energy_ev -20852.68272

PM7_Dipole_Debye 2.46195

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.784

PM7_LUMO_Energy_ev -1.016

PM7_COSMO_Area_square_ang 304.18

PM7_COSMO_Volue_cubic_ang 320.58

PM7_Electron_Affinity_ev 1.016

PM7_Ionization_Energy_ev 8.784

PM7_Energy_Gap_ev 7.768

PM7_Global_Hardness_ev 3.884

PM7_Global_Softness_ev 0.25746652935118436

PM7_Chemical_Potential_ev -4.9

PM7_Electronigativity_ev 4.9

PM7_Back_Donation_Energy_ev -0.971

PM7_Electrophilicity_ev 3.090885684860968

OPENEYE_Name 2-amino-~{N}'-(4-chlorobenzoyl)benzohydrazide

SMILES c1ccc(c(c1)C(=O)NNC(=O)c2ccc(cc2)Cl)N

Canonical_SMILES Clc1ccc(cc1)C(=O)NNC(=O)c1ccccc1N

InChI 1/C14H12ClN3O2/c15-10-7-5-9(6-8-10)13(19)17-18-14(20)11-3-1-2-4-12(11)16/h1-8H,16H2,(H,17,19)(H,18,20)/f/h17-18H

InChI_3D 1S/C14H12ClN3O2/c15-10-7-5-9(6-8-10)13(19)17-18-14(20)11-3-1-2-4-12(11)16/h1-8H,16H2,(H,17,19)(H,18,20)

AuxInfo 1/1/N:1,2,3,6,4,5,7,8,9,12,10,11,13,14,20,15,16,17,18,19/E:(5,6)(7,8)/F:m/E:m/rA:32nCCCCCCCCCCCCCCNNNOOClHHHHHHHHHHHH/rB:d1;s1;;;s2;d4;s5;s4d5;d3;d6s10;s7d8;s9;s10;s11;s13;s14s16;d13;d14;s12;s1;s2;s3;s4;s5;s6;s7;s8;s15;s15;s16;s17;/rC:;-.8675,.4975,0;.8675,.4975,0;6.0622,1.4848,0;5.1991,2.99,0;-.8675,1.5027,0;6.9342,1.9849,0;6.0711,3.49,0;5.1991,1.9899,0;.8675,1.5027,0;0,2.0104,0;6.9431,2.99,0;4.3316,1.4925,0;1.735,2.0001,0;0,3.0104,0;3.467,1.995,0;2.5995,1.4976,0;4.3286,.4925,0;1.7379,3.0001,0;7.8106,3.4874,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;6.06,.9849,0;4.7665,3.2406,0;-1.3012,1.7514,0;7.3657,1.7323,0;6.0711,3.99,0;-.433,3.2604,0;.433,3.2604,0;3.4685,2.495,0;2.5981,.9976,0;

Duplicates ChEBI192644

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192500-0000192749/ChEBI192644.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192500-0000192749/ChEBI192644.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192500-0000192749/ChEBI192644.sdf

Formula	C₁₄H₁₂ClN₃O₂
MW	289.72
InChIKey	WQXAHVNGFDZOEN-JLGFQASFNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	32
Number_Heavy_Atoms	20
Number_Rings	2
Number_Bonds	33
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	5
HB_Donor	3
HB_Acceptor	2
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	2.5
logP	3.36
PSA	84.22
MR	76.5628
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-17.58443
PM7_Total_Energy_ev	-3297.05699
PM7_Electronic_Energy_ev	-20852.68272
PM7_Dipole_Debye	2.46195
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.784
PM7_LUMO_Energy_ev	-1.016
PM7_COSMO_Area_square_ang	304.18
PM7_COSMO_Volue_cubic_ang	320.58
PM7_Electron_Affinity_ev	1.016
PM7_Ionization_Energy_ev	8.784
PM7_Energy_Gap_ev	7.768
PM7_Global_Hardness_ev	3.884
PM7_Global_Softness_ev	0.25746652935118436
PM7_Chemical_Potential_ev	-4.9
PM7_Electronigativity_ev	4.9
PM7_Back_Donation_Energy_ev	-0.971
PM7_Electrophilicity_ev	3.090885684860968
OPENEYE_Name	2-amino-~{N}'-(4-chlorobenzoyl)benzohydrazide
SMILES	c1ccc(c(c1)C(=O)NNC(=O)c2ccc(cc2)Cl)N
Canonical_SMILES	Clc1ccc(cc1)C(=O)NNC(=O)c1ccccc1N
InChI	1/C14H12ClN3O2/c15-10-7-5-9(6-8-10)13(19)17-18-14(20)11-3-1-2-4-12(11)16/h1-8H,16H2,(H,17,19)(H,18,20)/f/h17-18H
InChI_3D	1S/C14H12ClN3O2/c15-10-7-5-9(6-8-10)13(19)17-18-14(20)11-3-1-2-4-12(11)16/h1-8H,16H2,(H,17,19)(H,18,20)
AuxInfo	1/1/N:1,2,3,6,4,5,7,8,9,12,10,11,13,14,20,15,16,17,18,19/E:(5,6)(7,8)/F:m/E:m/rA:32nCCCCCCCCCCCCCCNNNOOClHHHHHHHHHHHH/rB:d1;s1;;;s2;d4;s5;s4d5;d3;d6s10;s7d8;s9;s10;s11;s13;s14s16;d13;d14;s12;s1;s2;s3;s4;s5;s6;s7;s8;s15;s15;s16;s17;/rC:;-.8675,.4975,0;.8675,.4975,0;6.0622,1.4848,0;5.1991,2.99,0;-.8675,1.5027,0;6.9342,1.9849,0;6.0711,3.49,0;5.1991,1.9899,0;.8675,1.5027,0;0,2.0104,0;6.9431,2.99,0;4.3316,1.4925,0;1.735,2.0001,0;0,3.0104,0;3.467,1.995,0;2.5995,1.4976,0;4.3286,.4925,0;1.7379,3.0001,0;7.8106,3.4874,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;6.06,.9849,0;4.7665,3.2406,0;-1.3012,1.7514,0;7.3657,1.7323,0;6.0711,3.99,0;-.433,3.2604,0;.433,3.2604,0;3.4685,2.495,0;2.5981,.9976,0;
Duplicates	ChEBI192644
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192500-0000192749/ChEBI192644.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192500-0000192749/ChEBI192644.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192500-0000192749/ChEBI192644.sdf