CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5194413 (2537024)

Formula C₁₈H₂₀N₆O₂

MW 352.4

InChIKey QBEDJLMXQLVFFX-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 41.6454

PM7_Total_Energy_ev -4186.68815

PM7_Electronic_Energy_ev -32476.16942

PM7_Dipole_Debye 8.09158

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.397

PM7_LUMO_Energy_ev -0.403

PM7_COSMO_Area_square_ang 367.82

PM7_COSMO_Volue_cubic_ang 409.06

PM7_Electron_Affinity_ev 0.403

PM7_Ionization_Energy_ev 8.397

PM7_Energy_Gap_ev 7.994

PM7_Global_Hardness_ev 3.997

PM7_Global_Softness_ev 0.2501876407305479

PM7_Chemical_Potential_ev -4.4

PM7_Electronigativity_ev 4.4

PM7_Back_Donation_Energy_ev -0.99925

PM7_Electrophilicity_ev 2.421816362271704

OPENEYE_Name ~{N}-(1~{H}-indazol-6-yl)-4-(3-methoxy-2-pyridyl)piperazine-1-carboxamide

SMILES c1cc(c(nc1)N2CCN(CC2)C(=O)Nc3ccc4cn[nH]c4c3)OC

Canonical_SMILES COc1cccnc1N1CCN(CC1)C(=O)Nc1ccc2c(c1)[nH]nc2

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

AuxInfo 1/1/N:18,1,4,2,3,6,14,15,16,17,5,7,8,10,9,11,12,13,19,20,24,21,22,23,25,26/E:(7,8)(9,10)/F:m/E:m/rA:46nCCCCCCCCCCCCCCCCCCNNNNNNOOHHHHHHHHHHHHHHHHHHHH/rB:;d2;d1;;s1;;s2s7;s5d8;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:-6.0841,5.5035,0;.868,-.4979,0;;-5.2166,6.001,0;.868,1.5137,0;-6.0841,4.4983,0;2.6938,-.3126,0;1.736,-.0013,0;1.736,1.0058,0;0,1.0058,0;-4.3491,5.5035,0;-4.3491,4.4983,0;-.8704,2.5033,0;-3.4815,3.0008,0;-2.6185,4.5057,0;-2.6096,2.5008,0;-1.7466,4.0057,0;-3.4852,7.0047,0;-5.2167,3.9906,0;3.2858,.5022,0;2.6938,1.3168,0;-3.4817,4.0008,0;-1.7379,3.0008,0;-.8675,1.5033,0;-.0058,3.0058,0;-3.4838,6.0047,0;-6.5167,5.7542,0;.8677,-.9979,0;-.4327,-.2506,0;-5.2166,6.501,0;.868,2.0137,0;-6.5179,4.2496,0;2.8483,-.7881,0;-3.974,3.0871,0;-3.6516,2.5306,0;-2.2986,4.8899,0;-2.9417,4.8872,0;-2.9306,2.1174,0;-2.2886,2.1174,0;-1.2536,3.9222,0;-1.5779,4.4763,0;-2.9852,7.0054,0;-3.9852,7.004,0;-3.4859,7.5047,0;2.8483,1.7923,0;-1.2998,1.252,0;

Duplicates CHEMBL5194413

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194250-0005194499/CHEMBL5194413.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194250-0005194499/CHEMBL5194413.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194250-0005194499/CHEMBL5194413.sdf

Formula	C₁₈H₂₀N₆O₂
MW	352.4
InChIKey	QBEDJLMXQLVFFX-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	41.6454
PM7_Total_Energy_ev	-4186.68815
PM7_Electronic_Energy_ev	-32476.16942
PM7_Dipole_Debye	8.09158
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.397
PM7_LUMO_Energy_ev	-0.403
PM7_COSMO_Area_square_ang	367.82
PM7_COSMO_Volue_cubic_ang	409.06
PM7_Electron_Affinity_ev	0.403
PM7_Ionization_Energy_ev	8.397
PM7_Energy_Gap_ev	7.994
PM7_Global_Hardness_ev	3.997
PM7_Global_Softness_ev	0.2501876407305479
PM7_Chemical_Potential_ev	-4.4
PM7_Electronigativity_ev	4.4
PM7_Back_Donation_Energy_ev	-0.99925
PM7_Electrophilicity_ev	2.421816362271704
OPENEYE_Name	~{N}-(1~{H}-indazol-6-yl)-4-(3-methoxy-2-pyridyl)piperazine-1-carboxamide
SMILES	c1cc(c(nc1)N2CCN(CC2)C(=O)Nc3ccc4cn[nH]c4c3)OC
Canonical_SMILES	COc1cccnc1N1CCN(CC1)C(=O)Nc1ccc2c(c1)[nH]nc2
InChI	1/C18H20N6O2/c1-26-16-3-2-6-19-17(16)23-7-9-24(10-8-23)18(25)21-14-5-4-13-12-20-22-15(13)11-14/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)21-14-5-4-13-12-20-22-15(13)11-14/h2-6,11-12H,7-10H2,1H3,(H,20,22)(H,21,25)
AuxInfo	1/1/N:18,1,4,2,3,6,14,15,16,17,5,7,8,10,9,11,12,13,19,20,24,21,22,23,25,26/E:(7,8)(9,10)/F:m/E:m/rA:46nCCCCCCCCCCCCCCCCCCNNNNNNOOHHHHHHHHHHHHHHHHHHHH/rB:;d2;d1;;s1;;s2s7;s5d8;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:-6.0841,5.5035,0;.868,-.4979,0;;-5.2166,6.001,0;.868,1.5137,0;-6.0841,4.4983,0;2.6938,-.3126,0;1.736,-.0013,0;1.736,1.0058,0;0,1.0058,0;-4.3491,5.5035,0;-4.3491,4.4983,0;-.8704,2.5033,0;-3.4815,3.0008,0;-2.6185,4.5057,0;-2.6096,2.5008,0;-1.7466,4.0057,0;-3.4852,7.0047,0;-5.2167,3.9906,0;3.2858,.5022,0;2.6938,1.3168,0;-3.4817,4.0008,0;-1.7379,3.0008,0;-.8675,1.5033,0;-.0058,3.0058,0;-3.4838,6.0047,0;-6.5167,5.7542,0;.8677,-.9979,0;-.4327,-.2506,0;-5.2166,6.501,0;.868,2.0137,0;-6.5179,4.2496,0;2.8483,-.7881,0;-3.974,3.0871,0;-3.6516,2.5306,0;-2.2986,4.8899,0;-2.9417,4.8872,0;-2.9306,2.1174,0;-2.2886,2.1174,0;-1.2536,3.9222,0;-1.5779,4.4763,0;-2.9852,7.0054,0;-3.9852,7.004,0;-3.4859,7.5047,0;2.8483,1.7923,0;-1.2998,1.252,0;
Duplicates	CHEMBL5194413
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194250-0005194499/CHEMBL5194413.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194250-0005194499/CHEMBL5194413.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194250-0005194499/CHEMBL5194413.sdf