CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5191445 (2533771)

Formula C₁₈H₂₀N₆O

MW 336.4

InChIKey MZPJMIRSTZZAPF-XBTAAFKLNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 45

Number_Heavy_Atoms 25

Number_Rings 4

Number_Bonds 48

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 7

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 1.29

logP 2.6963

PSA 77.15

MR 104.53

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 67.46765

PM7_Total_Energy_ev -3892.0678

PM7_Electronic_Energy_ev -30139.70863

PM7_Dipole_Debye 5.97453

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.623

PM7_LUMO_Energy_ev -0.422

PM7_COSMO_Area_square_ang 355.77

PM7_COSMO_Volue_cubic_ang 399.43

PM7_Electron_Affinity_ev 0.422

PM7_Ionization_Energy_ev 8.623

PM7_Energy_Gap_ev 8.201

PM7_Global_Hardness_ev 4.1005

PM7_Global_Softness_ev 0.24387269845140835

PM7_Chemical_Potential_ev -4.5225

PM7_Electronigativity_ev 4.5225

PM7_Back_Donation_Energy_ev -1.025125

PM7_Electrophilicity_ev 2.4939649128155104

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

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

Canonical_SMILES O=C(N1CCN(CC1)c1ncccc1C)Nc1ccc2c(c1)[nH]nc2

InChI 1/C18H20N6O/c1-13-3-2-6-19-17(13)23-7-9-24(10-8-23)18(25)21-15-5-4-14-12-20-22-16(14)11-15/h2-6,11-12H,7-10H2,1H3,(H,20,22)(H,21,25)/f/h21-22H

InChI_3D 1S/C18H20N6O/c1-13-3-2-6-19-17(13)23-7-9-24(10-8-23)18(25)21-15-5-4-14-12-20-22-16(14)11-15/h2-6,11-12H,7-10H2,1H3,(H,20,22)(H,21,25)

AuxInfo 1/1/N:18,1,3,2,4,6,14,15,16,17,5,7,9,8,11,10,12,13,19,20,24,21,22,23,25/E:(7,8)(9,10)/F:m/E:m/rA:45nCCCCCCCCCCCCCCCCCCNNNNNNOHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;;s1;;s2s7;s3;s5d8;s4d5;d9;;;;s14;s15;s9;d6s12;d7;s10s20;s12s14s15;s13s16s17;s11s13;d13;s1;s2;s3;s4;s5;s6;s7;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s18;s21;s24;/rC:-6.9547,3.9855,0;.868,-.4979,0;-6.9459,2.9855,0;;.868,1.5137,0;-6.0871,4.4932,0;2.6938,-.3126,0;1.736,-.0013,0;-6.0784,2.488,0;1.736,1.0058,0;0,1.0058,0;-5.2108,2.9957,0;-1.732,1.0008,0;-3.4802,3.0032,0;-4.3432,1.4983,0;-2.6083,2.5032,0;-3.4713,.9983,0;-6.0706,.7381,0;-5.2108,4.0009,0;3.2858,.5022,0;2.6938,1.3168,0;-4.3433,2.4983,0;-2.5995,1.4982,0;-.8675,1.5033,0;-1.7291,.0008,0;-7.3895,4.2323,0;.8677,-.9979,0;-7.3774,2.733,0;-.4327,-.2506,0;.868,2.0137,0;-6.0915,4.9932,0;2.8483,-.7881,0;-3.8034,3.3847,0;-3.1602,3.3874,0;-4.5133,1.0281,0;-4.8357,1.5846,0;-2.4395,2.9738,0;-2.1153,2.4197,0;-3.1502,.6149,0;-3.7923,.6149,0;-5.5707,.7403,0;-6.5706,.7359,0;-6.0684,.2381,0;2.8483,1.7923,0;-.8689,2.0033,0;

Duplicates CHEMBL5191445

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191250-0005191499/CHEMBL5191445.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191250-0005191499/CHEMBL5191445.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191250-0005191499/CHEMBL5191445.sdf

Formula	C₁₈H₂₀N₆O
MW	336.4
InChIKey	MZPJMIRSTZZAPF-XBTAAFKLNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	45
Number_Heavy_Atoms	25
Number_Rings	4
Number_Bonds	48
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	7
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	1.29
logP	2.6963
PSA	77.15
MR	104.53
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	67.46765
PM7_Total_Energy_ev	-3892.0678
PM7_Electronic_Energy_ev	-30139.70863
PM7_Dipole_Debye	5.97453
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.623
PM7_LUMO_Energy_ev	-0.422
PM7_COSMO_Area_square_ang	355.77
PM7_COSMO_Volue_cubic_ang	399.43
PM7_Electron_Affinity_ev	0.422
PM7_Ionization_Energy_ev	8.623
PM7_Energy_Gap_ev	8.201
PM7_Global_Hardness_ev	4.1005
PM7_Global_Softness_ev	0.24387269845140835
PM7_Chemical_Potential_ev	-4.5225
PM7_Electronigativity_ev	4.5225
PM7_Back_Donation_Energy_ev	-1.025125
PM7_Electrophilicity_ev	2.4939649128155104
OPENEYE_Name	~{N}-(1~{H}-indazol-6-yl)-4-(3-methyl-2-pyridyl)piperazine-1-carboxamide
SMILES	c1cc(c(nc1)N2CCN(CC2)C(=O)Nc3ccc4cn[nH]c4c3)C
Canonical_SMILES	O=C(N1CCN(CC1)c1ncccc1C)Nc1ccc2c(c1)[nH]nc2
InChI	1/C18H20N6O/c1-13-3-2-6-19-17(13)23-7-9-24(10-8-23)18(25)21-15-5-4-14-12-20-22-16(14)11-15/h2-6,11-12H,7-10H2,1H3,(H,20,22)(H,21,25)/f/h21-22H
InChI_3D	1S/C18H20N6O/c1-13-3-2-6-19-17(13)23-7-9-24(10-8-23)18(25)21-15-5-4-14-12-20-22-16(14)11-15/h2-6,11-12H,7-10H2,1H3,(H,20,22)(H,21,25)
AuxInfo	1/1/N:18,1,3,2,4,6,14,15,16,17,5,7,9,8,11,10,12,13,19,20,24,21,22,23,25/E:(7,8)(9,10)/F:m/E:m/rA:45nCCCCCCCCCCCCCCCCCCNNNNNNOHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;;s1;;s2s7;s3;s5d8;s4d5;d9;;;;s14;s15;s9;d6s12;d7;s10s20;s12s14s15;s13s16s17;s11s13;d13;s1;s2;s3;s4;s5;s6;s7;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s18;s21;s24;/rC:-6.9547,3.9855,0;.868,-.4979,0;-6.9459,2.9855,0;;.868,1.5137,0;-6.0871,4.4932,0;2.6938,-.3126,0;1.736,-.0013,0;-6.0784,2.488,0;1.736,1.0058,0;0,1.0058,0;-5.2108,2.9957,0;-1.732,1.0008,0;-3.4802,3.0032,0;-4.3432,1.4983,0;-2.6083,2.5032,0;-3.4713,.9983,0;-6.0706,.7381,0;-5.2108,4.0009,0;3.2858,.5022,0;2.6938,1.3168,0;-4.3433,2.4983,0;-2.5995,1.4982,0;-.8675,1.5033,0;-1.7291,.0008,0;-7.3895,4.2323,0;.8677,-.9979,0;-7.3774,2.733,0;-.4327,-.2506,0;.868,2.0137,0;-6.0915,4.9932,0;2.8483,-.7881,0;-3.8034,3.3847,0;-3.1602,3.3874,0;-4.5133,1.0281,0;-4.8357,1.5846,0;-2.4395,2.9738,0;-2.1153,2.4197,0;-3.1502,.6149,0;-3.7923,.6149,0;-5.5707,.7403,0;-6.5706,.7359,0;-6.0684,.2381,0;2.8483,1.7923,0;-.8689,2.0033,0;
Duplicates	CHEMBL5191445
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191250-0005191499/CHEMBL5191445.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191250-0005191499/CHEMBL5191445.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191250-0005191499/CHEMBL5191445.sdf