CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI183503 (98320)

Formula C₁₂H₁₁ClN₄O

MW 262.7

InChIKey PTNWYMABEBWFTE-XQMQJMAZNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 29

Number_Heavy_Atoms 18

Number_Rings 2

Number_Bonds 30

Rotat_Bonds 4

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 5

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 2.52

logP 2.6592

PSA 66.91

MR 69.0239

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 58.82791

PM7_Total_Energy_ev -2927.38506

PM7_Electronic_Energy_ev -17723.93719

PM7_Dipole_Debye 6.15985

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.034

PM7_LUMO_Energy_ev -1.151

PM7_COSMO_Area_square_ang 281.98

PM7_COSMO_Volue_cubic_ang 294.39

PM7_Electron_Affinity_ev 1.151

PM7_Ionization_Energy_ev 9.034

PM7_Energy_Gap_ev 7.883

PM7_Global_Hardness_ev 3.9415

PM7_Global_Softness_ev 0.2537105163009007

PM7_Chemical_Potential_ev -5.0925

PM7_Electronigativity_ev 5.0925

PM7_Back_Donation_Energy_ev -0.985375

PM7_Electrophilicity_ev 3.2898079728529748

OPENEYE_Name 4-chloro-~{N}'-(6-methylpyridazin-3-yl)benzohydrazide

SMILES c1cc(ccc1C(=O)NNc2ccc(nn2)C)Cl

Canonical_SMILES Clc1ccc(cc1)C(=O)NNc1ccc(nn1)C

InChI 1/C12H11ClN4O/c1-8-2-7-11(15-14-8)16-17-12(18)9-3-5-10(13)6-4-9/h2-7H,1H3,(H,15,16)(H,17,18)/f/h16-17H

InChI_3D 1S/C12H11ClN4O/c1-8-2-7-11(15-14-8)16-17-12(18)9-3-5-10(13)6-4-9/h2-7H,1H3,(H,15,16)(H,17,18)

AuxInfo 1/1/N:12,5,1,2,3,4,6,9,7,8,10,11,18,13,14,15,16,17/E:(3,4)(5,6)/F:m/E:m/rA:29nCCCCCCCCCCCCNNNNOClHHHHHHHHHHH/rB:;d1;s2;;d5;s1d2;s3d4;s5;s6;s7;s9;d9;d10s13;s10;s11s15;d11;s8;s1;s2;s3;s4;s5;s6;s12;s12;s12;s15;s16;/rC:4.3295,-3.5011,0;2.5945,-3.4987,0;4.3281,-4.5063,0;2.5931,-4.5039,0;;.8674,-.4976,0;3.4627,-3.0024,0;3.4599,-5.0128,0;0,1.0051,0;1.7348,0,0;3.4641,-2.0024,0;-.8675,1.5026,0;.8674,1.5126,0;1.7348,1.0051,0;2.6001,-.5012,0;2.5987,-1.5012,0;4.3308,-1.5036,0;3.4585,-6.0128,0;4.7625,-3.2511,0;2.1622,-3.2475,0;4.7615,-4.7556,0;2.159,-4.752,0;-.4327,-.2506,0;.8674,-.9976,0;-1.1162,1.0689,0;-.6187,1.9363,0;-1.3012,1.7513,0;3.0335,-.2518,0;2.1654,-1.7506,0;

Duplicates ChEBI183503

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183500-0000183749/ChEBI183503.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183500-0000183749/ChEBI183503.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183500-0000183749/ChEBI183503.sdf

Formula	C₁₂H₁₁ClN₄O
MW	262.7
InChIKey	PTNWYMABEBWFTE-XQMQJMAZNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	29
Number_Heavy_Atoms	18
Number_Rings	2
Number_Bonds	30
Rotat_Bonds	4
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	5
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	2.52
logP	2.6592
PSA	66.91
MR	69.0239
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	58.82791
PM7_Total_Energy_ev	-2927.38506
PM7_Electronic_Energy_ev	-17723.93719
PM7_Dipole_Debye	6.15985
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.034
PM7_LUMO_Energy_ev	-1.151
PM7_COSMO_Area_square_ang	281.98
PM7_COSMO_Volue_cubic_ang	294.39
PM7_Electron_Affinity_ev	1.151
PM7_Ionization_Energy_ev	9.034
PM7_Energy_Gap_ev	7.883
PM7_Global_Hardness_ev	3.9415
PM7_Global_Softness_ev	0.2537105163009007
PM7_Chemical_Potential_ev	-5.0925
PM7_Electronigativity_ev	5.0925
PM7_Back_Donation_Energy_ev	-0.985375
PM7_Electrophilicity_ev	3.2898079728529748
OPENEYE_Name	4-chloro-~{N}'-(6-methylpyridazin-3-yl)benzohydrazide
SMILES	c1cc(ccc1C(=O)NNc2ccc(nn2)C)Cl
Canonical_SMILES	Clc1ccc(cc1)C(=O)NNc1ccc(nn1)C
InChI	1/C12H11ClN4O/c1-8-2-7-11(15-14-8)16-17-12(18)9-3-5-10(13)6-4-9/h2-7H,1H3,(H,15,16)(H,17,18)/f/h16-17H
InChI_3D	1S/C12H11ClN4O/c1-8-2-7-11(15-14-8)16-17-12(18)9-3-5-10(13)6-4-9/h2-7H,1H3,(H,15,16)(H,17,18)
AuxInfo	1/1/N:12,5,1,2,3,4,6,9,7,8,10,11,18,13,14,15,16,17/E:(3,4)(5,6)/F:m/E:m/rA:29nCCCCCCCCCCCCNNNNOClHHHHHHHHHHH/rB:;d1;s2;;d5;s1d2;s3d4;s5;s6;s7;s9;d9;d10s13;s10;s11s15;d11;s8;s1;s2;s3;s4;s5;s6;s12;s12;s12;s15;s16;/rC:4.3295,-3.5011,0;2.5945,-3.4987,0;4.3281,-4.5063,0;2.5931,-4.5039,0;;.8674,-.4976,0;3.4627,-3.0024,0;3.4599,-5.0128,0;0,1.0051,0;1.7348,0,0;3.4641,-2.0024,0;-.8675,1.5026,0;.8674,1.5126,0;1.7348,1.0051,0;2.6001,-.5012,0;2.5987,-1.5012,0;4.3308,-1.5036,0;3.4585,-6.0128,0;4.7625,-3.2511,0;2.1622,-3.2475,0;4.7615,-4.7556,0;2.159,-4.752,0;-.4327,-.2506,0;.8674,-.9976,0;-1.1162,1.0689,0;-.6187,1.9363,0;-1.3012,1.7513,0;3.0335,-.2518,0;2.1654,-1.7506,0;
Duplicates	ChEBI183503
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183500-0000183749/ChEBI183503.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183500-0000183749/ChEBI183503.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183500-0000183749/ChEBI183503.sdf