CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5190631 (2532877)

Formula C₁₈H₂₃ClN₄O₂

MW 362.86

InChIKey YQGNMKSPDFKKSZ-PDJAEHLQNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 48

Number_Heavy_Atoms 25

Number_Rings 2

Number_Bonds 49

Rotat_Bonds 8

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 6

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 4.5

logP 4.3628

PSA 76.14

MR 99.3294

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 3.13861

PM7_Total_Energy_ev -4121.65198

PM7_Electronic_Energy_ev -31588.80501

PM7_Dipole_Debye 8.94057

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.264

PM7_LUMO_Energy_ev -1.272

PM7_COSMO_Area_square_ang 393.66

PM7_COSMO_Volue_cubic_ang 444.16

PM7_Electron_Affinity_ev 1.272

PM7_Ionization_Energy_ev 9.264

PM7_Energy_Gap_ev 7.992

PM7_Global_Hardness_ev 3.996

PM7_Global_Softness_ev 0.2502502502502503

PM7_Chemical_Potential_ev -5.268

PM7_Electronigativity_ev 5.268

PM7_Back_Donation_Energy_ev -0.999

PM7_Electrophilicity_ev 3.4724504504504505

OPENEYE_Name ~{N}'-(6-chloropyridazin-3-yl)-2-(2,4-diisopropylphenoxy)acetohydrazide

SMILES c1cc(c(cc1C(C)C)C(C)C)OCC(=O)NNc2ccc(nn2)Cl

Canonical_SMILES O=C(NNc1ccc(nn1)Cl)COc1ccc(cc1C(C)C)C(C)C

InChI 1/C18H23ClN4O2/c1-11(2)13-5-6-15(14(9-13)12(3)4)25-10-18(24)23-22-17-8-7-16(19)20-21-17/h5-9,11-12H,10H2,1-4H3,(H,21,22)(H,23,24)/f/h22-23H

InChI_3D 1S/C18H23ClN4O2/c1-11(2)13-5-6-15(14(9-13)12(3)4)25-10-18(24)23-22-17-8-7-16(19)20-21-17/h5-9,11-12H,10H2,1-4H3,(H,21,22)(H,23,24)

AuxInfo 1/1/N:12,13,14,15,1,2,4,3,5,16,17,18,6,7,8,10,9,11,25,20,19,21,22,23,24/E:(1,2)(3,4)/F:m/E:m/rA:48nCCCCCCCCCCCCCCCCCCNNNNOOClHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;d3;;s1d5;s5;s2d7;s3;s4;;;;;;s11;s6s12s13;s7s14s15;d9;d10s19;s9;s11s21;d11;s8s16;s10;s1;s2;s3;s4;s5;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s17;s18;s21;s22;/rC:-6.0769,2.4953,0;-5.205,1.9952,0;;.8674,-.4976,0;-6.9401,.9902,0;-6.9401,1.9902,0;-6.0681,.4901,0;-5.1961,.9901,0;0,1.0051,0;1.7348,0,0;-2.5995,1.4976,0;-8.9556,1.9934,0;-7.9607,3.7283,0;-7.0682,-1.2598,0;-6.0683,-2.2599,0;-3.4641,.9951,0;-8.4582,2.8609,0;-6.0682,-1.2599,0;.8674,1.5126,0;1.7348,1.0051,0;-.8675,1.5026,0;-1.732,1.0001,0;-2.6024,2.4976,0;-4.3287,.4926,0;2.6001,-.5012,0;-6.0791,2.9953,0;-4.7734,2.2477,0;-.4327,-.2506,0;.8674,-.9976,0;-7.3728,.7396,0;-8.5219,1.7446,0;-9.3894,2.2421,0;-9.2044,1.5597,0;-8.3944,3.9771,0;-7.5269,3.4796,0;-7.7119,4.1621,0;-7.0683,-1.7598,0;-7.0682,-.7598,0;-7.5682,-1.2598,0;-5.5683,-2.2599,0;-6.5683,-2.2598,0;-6.0683,-2.7599,0;-3.2128,.5628,0;-3.7153,1.4274,0;-8.8919,3.1096,0;-5.5682,-1.2599,0;-.8689,2.0026,0;-1.7306,.5001,0;

Duplicates CHEMBL5190631

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190500-0005190749/CHEMBL5190631.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190500-0005190749/CHEMBL5190631.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190500-0005190749/CHEMBL5190631.sdf

Formula	C₁₈H₂₃ClN₄O₂
MW	362.86
InChIKey	YQGNMKSPDFKKSZ-PDJAEHLQNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	48
Number_Heavy_Atoms	25
Number_Rings	2
Number_Bonds	49
Rotat_Bonds	8
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	6
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	4.5
logP	4.3628
PSA	76.14
MR	99.3294
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	3.13861
PM7_Total_Energy_ev	-4121.65198
PM7_Electronic_Energy_ev	-31588.80501
PM7_Dipole_Debye	8.94057
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.264
PM7_LUMO_Energy_ev	-1.272
PM7_COSMO_Area_square_ang	393.66
PM7_COSMO_Volue_cubic_ang	444.16
PM7_Electron_Affinity_ev	1.272
PM7_Ionization_Energy_ev	9.264
PM7_Energy_Gap_ev	7.992
PM7_Global_Hardness_ev	3.996
PM7_Global_Softness_ev	0.2502502502502503
PM7_Chemical_Potential_ev	-5.268
PM7_Electronigativity_ev	5.268
PM7_Back_Donation_Energy_ev	-0.999
PM7_Electrophilicity_ev	3.4724504504504505
OPENEYE_Name	~{N}'-(6-chloropyridazin-3-yl)-2-(2,4-diisopropylphenoxy)acetohydrazide
SMILES	c1cc(c(cc1C(C)C)C(C)C)OCC(=O)NNc2ccc(nn2)Cl
Canonical_SMILES	O=C(NNc1ccc(nn1)Cl)COc1ccc(cc1C(C)C)C(C)C
InChI	1/C18H23ClN4O2/c1-11(2)13-5-6-15(14(9-13)12(3)4)25-10-18(24)23-22-17-8-7-16(19)20-21-17/h5-9,11-12H,10H2,1-4H3,(H,21,22)(H,23,24)/f/h22-23H
InChI_3D	1S/C18H23ClN4O2/c1-11(2)13-5-6-15(14(9-13)12(3)4)25-10-18(24)23-22-17-8-7-16(19)20-21-17/h5-9,11-12H,10H2,1-4H3,(H,21,22)(H,23,24)
AuxInfo	1/1/N:12,13,14,15,1,2,4,3,5,16,17,18,6,7,8,10,9,11,25,20,19,21,22,23,24/E:(1,2)(3,4)/F:m/E:m/rA:48nCCCCCCCCCCCCCCCCCCNNNNOOClHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;d3;;s1d5;s5;s2d7;s3;s4;;;;;;s11;s6s12s13;s7s14s15;d9;d10s19;s9;s11s21;d11;s8s16;s10;s1;s2;s3;s4;s5;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s17;s18;s21;s22;/rC:-6.0769,2.4953,0;-5.205,1.9952,0;;.8674,-.4976,0;-6.9401,.9902,0;-6.9401,1.9902,0;-6.0681,.4901,0;-5.1961,.9901,0;0,1.0051,0;1.7348,0,0;-2.5995,1.4976,0;-8.9556,1.9934,0;-7.9607,3.7283,0;-7.0682,-1.2598,0;-6.0683,-2.2599,0;-3.4641,.9951,0;-8.4582,2.8609,0;-6.0682,-1.2599,0;.8674,1.5126,0;1.7348,1.0051,0;-.8675,1.5026,0;-1.732,1.0001,0;-2.6024,2.4976,0;-4.3287,.4926,0;2.6001,-.5012,0;-6.0791,2.9953,0;-4.7734,2.2477,0;-.4327,-.2506,0;.8674,-.9976,0;-7.3728,.7396,0;-8.5219,1.7446,0;-9.3894,2.2421,0;-9.2044,1.5597,0;-8.3944,3.9771,0;-7.5269,3.4796,0;-7.7119,4.1621,0;-7.0683,-1.7598,0;-7.0682,-.7598,0;-7.5682,-1.2598,0;-5.5683,-2.2599,0;-6.5683,-2.2598,0;-6.0683,-2.7599,0;-3.2128,.5628,0;-3.7153,1.4274,0;-8.8919,3.1096,0;-5.5682,-1.2599,0;-.8689,2.0026,0;-1.7306,.5001,0;
Duplicates	CHEMBL5190631
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190500-0005190749/CHEMBL5190631.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190500-0005190749/CHEMBL5190631.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190500-0005190749/CHEMBL5190631.sdf