CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5191450 (2533777)

Formula C₁₉H₁₉Cl₂N₅O

MW 404.3

InChIKey ACMVWFIWHUKLFA-DVIAZDKANA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 46

Number_Heavy_Atoms 27

Number_Rings 4

Number_Bonds 49

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 6

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 3.53

logP 4.6898

PSA 64.26

MR 116.596

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 52.58562

PM7_Total_Energy_ev -4348.76391

PM7_Electronic_Energy_ev -35588.99334

PM7_Dipole_Debye 4.48674

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.493

PM7_LUMO_Energy_ev -0.627

PM7_COSMO_Area_square_ang 378.03

PM7_COSMO_Volue_cubic_ang 451.28

PM7_Electron_Affinity_ev 0.627

PM7_Ionization_Energy_ev 8.493

PM7_Energy_Gap_ev 7.866

PM7_Global_Hardness_ev 3.933

PM7_Global_Softness_ev 0.25425883549453343

PM7_Chemical_Potential_ev -4.56

PM7_Electronigativity_ev 4.56

PM7_Back_Donation_Energy_ev -0.98325

PM7_Electrophilicity_ev 2.643478260869565

OPENEYE_Name 4-(2,3-dichlorophenyl)-~{N}-(1~{H}-indazol-5-yl)-1,4-diazepane-1-carboxamide

SMILES c1cc(c(c(c1)Cl)Cl)N2CCCN(CC2)C(=O)Nc3ccc4c(c3)cn[nH]4

Canonical_SMILES O=C(N1CCCN(CC1)c1cccc(c1Cl)Cl)Nc1ccc2c(c1)cn[nH]2

InChI 1/C19H19Cl2N5O/c20-15-3-1-4-17(18(15)21)25-7-2-8-26(10-9-25)19(27)23-14-5-6-16-13(11-14)12-22-24-16/h1,3-6,11-12H,2,7-10H2,(H,22,24)(H,23,27)/f/h23-24H

InChI_3D 1S/C19H19Cl2N5O/c20-15-3-1-4-17(18(15)21)25-7-2-8-26(10-9-25)19(27)23-14-5-6-16-13(11-14)12-22-24-16/h1,3-6,11-12H,2,7-10H2,(H,22,24)(H,23,27)

AuxInfo 1/1/N:1,15,5,3,4,2,16,17,18,19,6,7,8,11,12,9,10,13,14,26,27,20,24,21,22,23,25/F:m/rA:46cCCCCCCCCCCCCCCCCCCCNNNNNOClClHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;s1;;;s6s7;s2d8;s3;s4d6;d5;d10s12;;;s15;s15;;s18;d7;s9s20;s10s16s18;s14s17s19;s11s14;d14;s12;s13;s1;s2;s3;s4;s5;s6;s7;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s21;s24;/rC:-5.5113,-5.115,0;.868,1.5137,0;-4.9475,-4.289,0;0,1.0058,0;-5.0831,-6.0187,0;.868,-.4979,0;2.6938,-.3126,0;1.736,-.0013,0;1.736,1.0058,0;-3.9454,-4.3675,0;;-4.081,-6.0972,0;-3.507,-5.272,0;-.8639,-1.5012,0;-3.5139,-1.7368,0;-3.8802,-2.6747,0;-2.557,-1.4359,0;-2.3859,-3.6908,0;-1.6495,-3.0051,0;3.2858,.5022,0;2.6938,1.3168,0;-3.3817,-3.5415,0;-1.7292,-2.0024,0;-.8653,-.5012,0;.0028,-2,0;-3.6528,-7.0009,0;-2.5101,-5.3502,0;-6.0098,-5.0759,0;.868,2.0137,0;-5.1636,-3.8381,0;-.4337,1.2545,0;-5.3667,-6.4304,0;.8677,-.9979,0;2.8483,-.7881,0;-4.0085,-1.6637,0;-3.5533,-1.2384,0;-4.247,-3.0145,0;-4.2935,-2.3932,0;-2.8083,-1.0036,0;-2.1907,-1.0956,0;-1.9724,-3.9719,0;-2.5681,-4.1565,0;-1.1722,-2.8559,0;-1.3983,-3.4374,0;2.8483,1.7923,0;-1.2987,-.2518,0;

Duplicates CHEMBL5191450

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191250-0005191499/CHEMBL5191450.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191250-0005191499/CHEMBL5191450.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191250-0005191499/CHEMBL5191450.sdf

Formula	C₁₉H₁₉Cl₂N₅O
MW	404.3
InChIKey	ACMVWFIWHUKLFA-DVIAZDKANA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	46
Number_Heavy_Atoms	27
Number_Rings	4
Number_Bonds	49
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	6
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	3.53
logP	4.6898
PSA	64.26
MR	116.596
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	52.58562
PM7_Total_Energy_ev	-4348.76391
PM7_Electronic_Energy_ev	-35588.99334
PM7_Dipole_Debye	4.48674
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.493
PM7_LUMO_Energy_ev	-0.627
PM7_COSMO_Area_square_ang	378.03
PM7_COSMO_Volue_cubic_ang	451.28
PM7_Electron_Affinity_ev	0.627
PM7_Ionization_Energy_ev	8.493
PM7_Energy_Gap_ev	7.866
PM7_Global_Hardness_ev	3.933
PM7_Global_Softness_ev	0.25425883549453343
PM7_Chemical_Potential_ev	-4.56
PM7_Electronigativity_ev	4.56
PM7_Back_Donation_Energy_ev	-0.98325
PM7_Electrophilicity_ev	2.643478260869565
OPENEYE_Name	4-(2,3-dichlorophenyl)-~{N}-(1~{H}-indazol-5-yl)-1,4-diazepane-1-carboxamide
SMILES	c1cc(c(c(c1)Cl)Cl)N2CCCN(CC2)C(=O)Nc3ccc4c(c3)cn[nH]4
Canonical_SMILES	O=C(N1CCCN(CC1)c1cccc(c1Cl)Cl)Nc1ccc2c(c1)cn[nH]2
InChI	1/C19H19Cl2N5O/c20-15-3-1-4-17(18(15)21)25-7-2-8-26(10-9-25)19(27)23-14-5-6-16-13(11-14)12-22-24-16/h1,3-6,11-12H,2,7-10H2,(H,22,24)(H,23,27)/f/h23-24H
InChI_3D	1S/C19H19Cl2N5O/c20-15-3-1-4-17(18(15)21)25-7-2-8-26(10-9-25)19(27)23-14-5-6-16-13(11-14)12-22-24-16/h1,3-6,11-12H,2,7-10H2,(H,22,24)(H,23,27)
AuxInfo	1/1/N:1,15,5,3,4,2,16,17,18,19,6,7,8,11,12,9,10,13,14,26,27,20,24,21,22,23,25/F:m/rA:46cCCCCCCCCCCCCCCCCCCCNNNNNOClClHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;s1;;;s6s7;s2d8;s3;s4d6;d5;d10s12;;;s15;s15;;s18;d7;s9s20;s10s16s18;s14s17s19;s11s14;d14;s12;s13;s1;s2;s3;s4;s5;s6;s7;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s21;s24;/rC:-5.5113,-5.115,0;.868,1.5137,0;-4.9475,-4.289,0;0,1.0058,0;-5.0831,-6.0187,0;.868,-.4979,0;2.6938,-.3126,0;1.736,-.0013,0;1.736,1.0058,0;-3.9454,-4.3675,0;;-4.081,-6.0972,0;-3.507,-5.272,0;-.8639,-1.5012,0;-3.5139,-1.7368,0;-3.8802,-2.6747,0;-2.557,-1.4359,0;-2.3859,-3.6908,0;-1.6495,-3.0051,0;3.2858,.5022,0;2.6938,1.3168,0;-3.3817,-3.5415,0;-1.7292,-2.0024,0;-.8653,-.5012,0;.0028,-2,0;-3.6528,-7.0009,0;-2.5101,-5.3502,0;-6.0098,-5.0759,0;.868,2.0137,0;-5.1636,-3.8381,0;-.4337,1.2545,0;-5.3667,-6.4304,0;.8677,-.9979,0;2.8483,-.7881,0;-4.0085,-1.6637,0;-3.5533,-1.2384,0;-4.247,-3.0145,0;-4.2935,-2.3932,0;-2.8083,-1.0036,0;-2.1907,-1.0956,0;-1.9724,-3.9719,0;-2.5681,-4.1565,0;-1.1722,-2.8559,0;-1.3983,-3.4374,0;2.8483,1.7923,0;-1.2987,-.2518,0;
Duplicates	CHEMBL5191450
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191250-0005191499/CHEMBL5191450.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191250-0005191499/CHEMBL5191450.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191250-0005191499/CHEMBL5191450.sdf