CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL110954 (11862)

Formula C₁₄H₁₄N₄O₂

MW 270.29

InChIKey SPFZLGKZSROIJB-JLGFQASFNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 34

Number_Heavy_Atoms 20

Number_Rings 2

Number_Bonds 35

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 6

HB_Donor 4

HB_Acceptor 2

OpenEye_HB_Donors 6

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 1.46

logP 2.87

PSA 110.24

MR 75.9572

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -14.51681

PM7_Total_Energy_ev -3243.5959

PM7_Electronic_Energy_ev -21309.77798

PM7_Dipole_Debye 0.59387

PM7_Point_Group C2

PM7_HOMO_Energy_ev -8.639

PM7_LUMO_Energy_ev -0.499

PM7_COSMO_Area_square_ang 295.28

PM7_COSMO_Volue_cubic_ang 312.55

PM7_Electron_Affinity_ev 0.499

PM7_Ionization_Energy_ev 8.639

PM7_Energy_Gap_ev 8.14

PM7_Global_Hardness_ev 4.07

PM7_Global_Softness_ev 0.2457002457002457

PM7_Chemical_Potential_ev -4.569

PM7_Electronigativity_ev 4.569

PM7_Back_Donation_Energy_ev -1.0175

PM7_Electrophilicity_ev 2.5645898034398034

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

SMILES c1ccc(c(c1)C(=O)NNC(=O)c2ccccc2N)N

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

InChI 1/C14H14N4O2/c15-11-7-3-1-5-9(11)13(19)17-18-14(20)10-6-2-4-8-12(10)16/h1-8H,15-16H2,(H,17,19)(H,18,20)/f/h17-18H

InChI_3D 1S/C14H14N4O2/c15-11-7-3-1-5-9(11)13(19)17-18-14(20)10-6-2-4-8-12(10)16/h1-8H,15-16H2,(H,17,19)(H,18,20)

AuxInfo 1/1/N:1,2,3,4,5,6,7,8,9,10,11,12,13,14,15,16,17,18,19,20/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)/gE:(1,2)/F:m/E:m/rA:34nCCCCCCCCCCCCCCNNNNOOHHHHHHHHHHHHHH/rB:;d1;d2;s1;s2;s3;s4;d5;d6;d7s9;d8s10;s9;s10;s11;s12;s13;s14s17;d13;d14;s1;s2;s3;s4;s5;s6;s7;s8;s15;s15;s16;s16;s17;s18;/rC:;6.0666,3.4926,0;-.8675,.4975,0;6.9341,2.9951,0;.8675,.4975,0;5.1991,2.9951,0;-.8675,1.5027,0;6.9341,1.9899,0;.8675,1.5027,0;5.1991,1.9899,0;0,2.0104,0;6.0666,1.4822,0;1.735,2.0001,0;4.3316,1.4925,0;0,3.0104,0;6.0666,.4822,0;2.5995,1.4976,0;3.467,1.995,0;1.7379,3.0001,0;4.3286,.4925,0;0,-.5,0;6.0666,3.9926,0;-1.3001,.2469,0;7.3667,3.2458,0;1.3001,.2469,0;4.7664,3.2458,0;-1.3012,1.7514,0;7.3678,1.7412,0;-.433,3.2604,0;.433,3.2604,0;6.4996,.2322,0;5.6336,.2322,0;2.5981,.9976,0;3.4685,2.495,0;

Duplicates CHEMBL110954

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110750-0000110999/CHEMBL110954.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110750-0000110999/CHEMBL110954.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110750-0000110999/CHEMBL110954.sdf

Formula	C₁₄H₁₄N₄O₂
MW	270.29
InChIKey	SPFZLGKZSROIJB-JLGFQASFNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	34
Number_Heavy_Atoms	20
Number_Rings	2
Number_Bonds	35
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	6
HB_Donor	4
HB_Acceptor	2
OpenEye_HB_Donors	6
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	1.46
logP	2.87
PSA	110.24
MR	75.9572
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-14.51681
PM7_Total_Energy_ev	-3243.5959
PM7_Electronic_Energy_ev	-21309.77798
PM7_Dipole_Debye	0.59387
PM7_Point_Group	C2
PM7_HOMO_Energy_ev	-8.639
PM7_LUMO_Energy_ev	-0.499
PM7_COSMO_Area_square_ang	295.28
PM7_COSMO_Volue_cubic_ang	312.55
PM7_Electron_Affinity_ev	0.499
PM7_Ionization_Energy_ev	8.639
PM7_Energy_Gap_ev	8.14
PM7_Global_Hardness_ev	4.07
PM7_Global_Softness_ev	0.2457002457002457
PM7_Chemical_Potential_ev	-4.569
PM7_Electronigativity_ev	4.569
PM7_Back_Donation_Energy_ev	-1.0175
PM7_Electrophilicity_ev	2.5645898034398034
OPENEYE_Name	2-amino-~{N}'-(2-aminobenzoyl)benzohydrazide
SMILES	c1ccc(c(c1)C(=O)NNC(=O)c2ccccc2N)N
Canonical_SMILES	O=C(c1ccccc1N)NNC(=O)c1ccccc1N
InChI	1/C14H14N4O2/c15-11-7-3-1-5-9(11)13(19)17-18-14(20)10-6-2-4-8-12(10)16/h1-8H,15-16H2,(H,17,19)(H,18,20)/f/h17-18H
InChI_3D	1S/C14H14N4O2/c15-11-7-3-1-5-9(11)13(19)17-18-14(20)10-6-2-4-8-12(10)16/h1-8H,15-16H2,(H,17,19)(H,18,20)
AuxInfo	1/1/N:1,2,3,4,5,6,7,8,9,10,11,12,13,14,15,16,17,18,19,20/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)/gE:(1,2)/F:m/E:m/rA:34nCCCCCCCCCCCCCCNNNNOOHHHHHHHHHHHHHH/rB:;d1;d2;s1;s2;s3;s4;d5;d6;d7s9;d8s10;s9;s10;s11;s12;s13;s14s17;d13;d14;s1;s2;s3;s4;s5;s6;s7;s8;s15;s15;s16;s16;s17;s18;/rC:;6.0666,3.4926,0;-.8675,.4975,0;6.9341,2.9951,0;.8675,.4975,0;5.1991,2.9951,0;-.8675,1.5027,0;6.9341,1.9899,0;.8675,1.5027,0;5.1991,1.9899,0;0,2.0104,0;6.0666,1.4822,0;1.735,2.0001,0;4.3316,1.4925,0;0,3.0104,0;6.0666,.4822,0;2.5995,1.4976,0;3.467,1.995,0;1.7379,3.0001,0;4.3286,.4925,0;0,-.5,0;6.0666,3.9926,0;-1.3001,.2469,0;7.3667,3.2458,0;1.3001,.2469,0;4.7664,3.2458,0;-1.3012,1.7514,0;7.3678,1.7412,0;-.433,3.2604,0;.433,3.2604,0;6.4996,.2322,0;5.6336,.2322,0;2.5981,.9976,0;3.4685,2.495,0;
Duplicates	CHEMBL110954
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110750-0000110999/CHEMBL110954.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110750-0000110999/CHEMBL110954.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110750-0000110999/CHEMBL110954.sdf