CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5196182 (2538935)

Formula C₁₈H₁₈ClN₅O

MW 355.83

InChIKey OGYFFFMAROBOJD-XBTAAFKLNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 43

Number_Heavy_Atoms 25

Number_Rings 4

Number_Bonds 46

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 2.42

logP 3.6463

PSA 64.26

MR 106.779

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 62.21894

PM7_Total_Energy_ev -3945.54924

PM7_Electronic_Energy_ev -29993.27858

PM7_Dipole_Debye 5.44469

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.453

PM7_LUMO_Energy_ev -0.595

PM7_COSMO_Area_square_ang 358.03

PM7_COSMO_Volue_cubic_ang 404.8

PM7_Electron_Affinity_ev 0.595

PM7_Ionization_Energy_ev 8.453

PM7_Energy_Gap_ev 7.858

PM7_Global_Hardness_ev 3.929

PM7_Global_Softness_ev 0.2545176889793841

PM7_Chemical_Potential_ev -4.524

PM7_Electronigativity_ev 4.524

PM7_Back_Donation_Energy_ev -0.98225

PM7_Electrophilicity_ev 2.6045528124204633

OPENEYE_Name 4-(2-chlorophenyl)-~{N}-(1~{H}-indazol-5-yl)piperazine-1-carboxamide

SMILES c1ccc(c(c1)N2CCN(CC2)C(=O)Nc3ccc4c(c3)cn[nH]4)Cl

Canonical_SMILES O=C(N1CCN(CC1)c1ccccc1Cl)Nc1ccc2c(c1)cn[nH]2

InChI 1/C18H18ClN5O/c19-15-3-1-2-4-17(15)23-7-9-24(10-8-23)18(25)21-14-5-6-16-13(11-14)12-20-22-16/h1-6,11-12H,7-10H2,(H,20,22)(H,21,25)/f/h21-22H

InChI_3D 1S/C18H18ClN5O/c19-15-3-1-2-4-17(15)23-7-9-24(10-8-23)18(25)21-14-5-6-16-13(11-14)12-20-22-16/h1-6,11-12H,7-10H2,(H,20,22)(H,21,25)

AuxInfo 1/1/N:2,1,6,4,5,3,15,16,17,18,7,8,9,12,13,10,11,14,25,19,23,20,21,22,24/E:(7,8)(9,10)/F:m/E:m/rA:43nCCCCCCCCCCCCCCCCCCNNNNNOClHHHHHHHHHHHHHHHHHH/rB:d1;;s1;d3;s2;;;s7s8;s3d9;d4;s5d7;d6s11;;;;s15;s16;d8;s10s19;s11s15s16;s14s17s18;s12s14;d14;s13;s1;s2;s3;s4;s5;s6;s7;s8;s15;s15;s16;s16;s17;s17;s18;s18;s20;s23;/rC:-5.195,-5.0176,0;-6.0647,-4.5239,0;.868,1.5137,0;-4.3297,-4.5164,0;0,1.0058,0;-6.069,-3.5187,0;.868,-.4979,0;2.6938,-.3126,0;1.736,-.0013,0;1.736,1.0058,0;-4.334,-3.5112,0;;-5.2037,-3.0073,0;-.8639,-1.5012,0;-3.4729,-2.01,0;-2.6034,-3.5111,0;-2.6031,-1.5062,0;-1.7336,-3.0074,0;3.2858,.5022,0;2.6938,1.3168,0;-3.4687,-3.01,0;-1.7292,-2.0024,0;-.8653,-.5012,0;.0028,-2,0;-5.2081,-2.0073,0;-5.1928,-5.5176,0;-6.4962,-4.7764,0;.868,2.0137,0;-3.8959,-4.7651,0;-.4337,1.2545,0;-6.5039,-3.2719,0;.8677,-.9979,0;2.8483,-.7881,0;-3.965,-2.0984,0;-3.645,-1.5405,0;-2.2818,-3.894,0;-2.9249,-3.894,0;-2.9258,-1.1243,0;-2.2838,-1.1215,0;-1.241,-2.9218,0;-1.5629,-3.4773,0;2.8483,1.7923,0;-1.2987,-.2518,0;

Duplicates CHEMBL5196182

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196000-0005196249/CHEMBL5196182.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196000-0005196249/CHEMBL5196182.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196000-0005196249/CHEMBL5196182.sdf

Formula	C₁₈H₁₈ClN₅O
MW	355.83
InChIKey	OGYFFFMAROBOJD-XBTAAFKLNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	43
Number_Heavy_Atoms	25
Number_Rings	4
Number_Bonds	46
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	2.42
logP	3.6463
PSA	64.26
MR	106.779
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	62.21894
PM7_Total_Energy_ev	-3945.54924
PM7_Electronic_Energy_ev	-29993.27858
PM7_Dipole_Debye	5.44469
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.453
PM7_LUMO_Energy_ev	-0.595
PM7_COSMO_Area_square_ang	358.03
PM7_COSMO_Volue_cubic_ang	404.8
PM7_Electron_Affinity_ev	0.595
PM7_Ionization_Energy_ev	8.453
PM7_Energy_Gap_ev	7.858
PM7_Global_Hardness_ev	3.929
PM7_Global_Softness_ev	0.2545176889793841
PM7_Chemical_Potential_ev	-4.524
PM7_Electronigativity_ev	4.524
PM7_Back_Donation_Energy_ev	-0.98225
PM7_Electrophilicity_ev	2.6045528124204633
OPENEYE_Name	4-(2-chlorophenyl)-~{N}-(1~{H}-indazol-5-yl)piperazine-1-carboxamide
SMILES	c1ccc(c(c1)N2CCN(CC2)C(=O)Nc3ccc4c(c3)cn[nH]4)Cl
Canonical_SMILES	O=C(N1CCN(CC1)c1ccccc1Cl)Nc1ccc2c(c1)cn[nH]2
InChI	1/C18H18ClN5O/c19-15-3-1-2-4-17(15)23-7-9-24(10-8-23)18(25)21-14-5-6-16-13(11-14)12-20-22-16/h1-6,11-12H,7-10H2,(H,20,22)(H,21,25)/f/h21-22H
InChI_3D	1S/C18H18ClN5O/c19-15-3-1-2-4-17(15)23-7-9-24(10-8-23)18(25)21-14-5-6-16-13(11-14)12-20-22-16/h1-6,11-12H,7-10H2,(H,20,22)(H,21,25)
AuxInfo	1/1/N:2,1,6,4,5,3,15,16,17,18,7,8,9,12,13,10,11,14,25,19,23,20,21,22,24/E:(7,8)(9,10)/F:m/E:m/rA:43nCCCCCCCCCCCCCCCCCCNNNNNOClHHHHHHHHHHHHHHHHHH/rB:d1;;s1;d3;s2;;;s7s8;s3d9;d4;s5d7;d6s11;;;;s15;s16;d8;s10s19;s11s15s16;s14s17s18;s12s14;d14;s13;s1;s2;s3;s4;s5;s6;s7;s8;s15;s15;s16;s16;s17;s17;s18;s18;s20;s23;/rC:-5.195,-5.0176,0;-6.0647,-4.5239,0;.868,1.5137,0;-4.3297,-4.5164,0;0,1.0058,0;-6.069,-3.5187,0;.868,-.4979,0;2.6938,-.3126,0;1.736,-.0013,0;1.736,1.0058,0;-4.334,-3.5112,0;;-5.2037,-3.0073,0;-.8639,-1.5012,0;-3.4729,-2.01,0;-2.6034,-3.5111,0;-2.6031,-1.5062,0;-1.7336,-3.0074,0;3.2858,.5022,0;2.6938,1.3168,0;-3.4687,-3.01,0;-1.7292,-2.0024,0;-.8653,-.5012,0;.0028,-2,0;-5.2081,-2.0073,0;-5.1928,-5.5176,0;-6.4962,-4.7764,0;.868,2.0137,0;-3.8959,-4.7651,0;-.4337,1.2545,0;-6.5039,-3.2719,0;.8677,-.9979,0;2.8483,-.7881,0;-3.965,-2.0984,0;-3.645,-1.5405,0;-2.2818,-3.894,0;-2.9249,-3.894,0;-2.9258,-1.1243,0;-2.2838,-1.1215,0;-1.241,-2.9218,0;-1.5629,-3.4773,0;2.8483,1.7923,0;-1.2987,-.2518,0;
Duplicates	CHEMBL5196182
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196000-0005196249/CHEMBL5196182.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196000-0005196249/CHEMBL5196182.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196000-0005196249/CHEMBL5196182.sdf