CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5197804 (2540699)

Formula C₁₈H₂₀N₆O₂

MW 352.4

InChIKey WKJSHCCODMHNMT-XBTAAFKLNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 46

Number_Heavy_Atoms 26

Number_Rings 4

Number_Bonds 49

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 8

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 0.85

logP 2.3965

PSA 86.38

MR 106.056

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 44.10398

PM7_Total_Energy_ev -4186.58254

PM7_Electronic_Energy_ev -32453.22876

PM7_Dipole_Debye 8.64806

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.335

PM7_LUMO_Energy_ev -0.52

PM7_COSMO_Area_square_ang 367.46

PM7_COSMO_Volue_cubic_ang 407.76

PM7_Electron_Affinity_ev 0.52

PM7_Ionization_Energy_ev 8.335

PM7_Energy_Gap_ev 7.815

PM7_Global_Hardness_ev 3.9075

PM7_Global_Softness_ev 0.2559181062060141

PM7_Chemical_Potential_ev -4.4275

PM7_Electronigativity_ev 4.4275

PM7_Back_Donation_Energy_ev -0.976875

PM7_Electrophilicity_ev 2.508350127959053

OPENEYE_Name ~{N}-(1~{H}-indazol-5-yl)-4-(3-methoxy-2-pyridyl)piperazine-1-carboxamide

SMILES c1cc(c(nc1)N2CCN(CC2)C(=O)Nc3ccc4c(c3)cn[nH]4)OC

Canonical_SMILES COc1cccnc1N1CCN(CC1)C(=O)Nc1ccc2c(c1)cn[nH]2

InChI 1/C18H20N6O2/c1-26-16-3-2-6-19-17(16)23-7-9-24(10-8-23)18(25)21-14-4-5-15-13(11-14)12-20-22-15/h2-6,11-12H,7-10H2,1H3,(H,20,22)(H,21,25)/f/h21-22H

InChI_3D 1S/C18H20N6O2/c1-26-16-3-2-6-19-17(16)23-7-9-24(10-8-23)18(25)21-14-4-5-15-13(11-14)12-20-22-15/h2-6,11-12H,7-10H2,1H3,(H,20,22)(H,21,25)

AuxInfo 1/1/N:18,1,4,3,2,6,14,15,16,17,5,7,8,10,9,11,12,13,19,20,24,21,22,23,25,26/E:(7,8)(9,10)/F:m/E:m/rA:46nCCCCCCCCCCCCCCCCCCNNNNNNOOHHHHHHHHHHHHHHHHHHHH/rB:;d2;d1;;s1;;s5s7;s2d8;s3d5;s4;d11;;;;s14;s15;;d6s12;d7;s9s20;s12s14s15;s13s16s17;s10s13;d13;s11s18;s1;s2;s3;s4;s5;s6;s7;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s18;s21;s24;/rC:-6.0647,-4.5239,0;.868,1.5137,0;0,1.0058,0;-5.195,-5.0176,0;.868,-.4979,0;-6.069,-3.5187,0;2.6938,-.3126,0;1.736,-.0013,0;1.736,1.0058,0;;-4.3297,-4.5164,0;-4.334,-3.5112,0;-.8639,-1.5012,0;-3.4729,-2.01,0;-2.6034,-3.5111,0;-2.6031,-1.5062,0;-1.7336,-3.0074,0;-3.4593,-6.0139,0;-5.2037,-3.0073,0;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;-3.4622,-5.0139,0;-6.4962,-4.7764,0;.868,2.0137,0;-.4337,1.2545,0;-5.1928,-5.5176,0;.8677,-.9979,0;-6.5039,-3.2719,0;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;-3.9593,-6.0153,0;-2.9593,-6.0124,0;-3.4578,-6.5138,0;2.8483,1.7923,0;-1.2987,-.2518,0;

Duplicates CHEMBL5197804

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197750-0005197999/CHEMBL5197804.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197750-0005197999/CHEMBL5197804.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197750-0005197999/CHEMBL5197804.sdf

Formula	C₁₈H₂₀N₆O₂
MW	352.4
InChIKey	WKJSHCCODMHNMT-XBTAAFKLNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	46
Number_Heavy_Atoms	26
Number_Rings	4
Number_Bonds	49
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	8
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	0.85
logP	2.3965
PSA	86.38
MR	106.056
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	44.10398
PM7_Total_Energy_ev	-4186.58254
PM7_Electronic_Energy_ev	-32453.22876
PM7_Dipole_Debye	8.64806
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.335
PM7_LUMO_Energy_ev	-0.52
PM7_COSMO_Area_square_ang	367.46
PM7_COSMO_Volue_cubic_ang	407.76
PM7_Electron_Affinity_ev	0.52
PM7_Ionization_Energy_ev	8.335
PM7_Energy_Gap_ev	7.815
PM7_Global_Hardness_ev	3.9075
PM7_Global_Softness_ev	0.2559181062060141
PM7_Chemical_Potential_ev	-4.4275
PM7_Electronigativity_ev	4.4275
PM7_Back_Donation_Energy_ev	-0.976875
PM7_Electrophilicity_ev	2.508350127959053
OPENEYE_Name	~{N}-(1~{H}-indazol-5-yl)-4-(3-methoxy-2-pyridyl)piperazine-1-carboxamide
SMILES	c1cc(c(nc1)N2CCN(CC2)C(=O)Nc3ccc4c(c3)cn[nH]4)OC
Canonical_SMILES	COc1cccnc1N1CCN(CC1)C(=O)Nc1ccc2c(c1)cn[nH]2
InChI	1/C18H20N6O2/c1-26-16-3-2-6-19-17(16)23-7-9-24(10-8-23)18(25)21-14-4-5-15-13(11-14)12-20-22-15/h2-6,11-12H,7-10H2,1H3,(H,20,22)(H,21,25)/f/h21-22H
InChI_3D	1S/C18H20N6O2/c1-26-16-3-2-6-19-17(16)23-7-9-24(10-8-23)18(25)21-14-4-5-15-13(11-14)12-20-22-15/h2-6,11-12H,7-10H2,1H3,(H,20,22)(H,21,25)
AuxInfo	1/1/N:18,1,4,3,2,6,14,15,16,17,5,7,8,10,9,11,12,13,19,20,24,21,22,23,25,26/E:(7,8)(9,10)/F:m/E:m/rA:46nCCCCCCCCCCCCCCCCCCNNNNNNOOHHHHHHHHHHHHHHHHHHHH/rB:;d2;d1;;s1;;s5s7;s2d8;s3d5;s4;d11;;;;s14;s15;;d6s12;d7;s9s20;s12s14s15;s13s16s17;s10s13;d13;s11s18;s1;s2;s3;s4;s5;s6;s7;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s18;s21;s24;/rC:-6.0647,-4.5239,0;.868,1.5137,0;0,1.0058,0;-5.195,-5.0176,0;.868,-.4979,0;-6.069,-3.5187,0;2.6938,-.3126,0;1.736,-.0013,0;1.736,1.0058,0;;-4.3297,-4.5164,0;-4.334,-3.5112,0;-.8639,-1.5012,0;-3.4729,-2.01,0;-2.6034,-3.5111,0;-2.6031,-1.5062,0;-1.7336,-3.0074,0;-3.4593,-6.0139,0;-5.2037,-3.0073,0;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;-3.4622,-5.0139,0;-6.4962,-4.7764,0;.868,2.0137,0;-.4337,1.2545,0;-5.1928,-5.5176,0;.8677,-.9979,0;-6.5039,-3.2719,0;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;-3.9593,-6.0153,0;-2.9593,-6.0124,0;-3.4578,-6.5138,0;2.8483,1.7923,0;-1.2987,-.2518,0;
Duplicates	CHEMBL5197804
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197750-0005197999/CHEMBL5197804.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197750-0005197999/CHEMBL5197804.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197750-0005197999/CHEMBL5197804.sdf