CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5196030 (2538792)

Formula C₁₈H₂₀N₆O

MW 336.4

InChIKey DEIOBQBMFLAYTP-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 1.63

logP 2.6963

PSA 77.15

MR 104.53

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 66.45045

PM7_Total_Energy_ev -3892.09461

PM7_Electronic_Energy_ev -30412.99707

PM7_Dipole_Debye 2.79836

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.443

PM7_LUMO_Energy_ev -0.438

PM7_COSMO_Area_square_ang 353.87

PM7_COSMO_Volue_cubic_ang 398.63

PM7_Electron_Affinity_ev 0.438

PM7_Ionization_Energy_ev 8.443

PM7_Energy_Gap_ev 8.005

PM7_Global_Hardness_ev 4.0025

PM7_Global_Softness_ev 0.24984384759525297

PM7_Chemical_Potential_ev -4.4405

PM7_Electronigativity_ev 4.4405

PM7_Back_Donation_Energy_ev -1.000625

PM7_Electrophilicity_ev 2.463215521549032

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

SMILES c1cc2c(cn[nH]2)c(c1)NC(=O)N3CCN(CC3)c4c(cccn4)C

Canonical_SMILES O=C(N1CCN(CC1)c1ncccc1C)Nc1cccc2c1cn[nH]2

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

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

AuxInfo 1/1/N:18,1,2,3,5,4,6,14,15,16,17,7,9,8,11,10,12,13,19,20,24,21,22,23,25/E:(8,9)(10,11)/F:m/E:m/rA:45nCCCCCCCCCCCCCCCCCCNNNNNNOHHHHHHHHHHHHHHHHHHHH/rB:;d2;d1;s1;s2;;s7;s3;s4d8;d5s8;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:0,1.0058,0;-.0112,-8.0127,0;-.874,-7.5072,0;.868,1.5137,0;;.8611,-7.5132,0;2.6938,-.3126,0;1.736,-.0013,0;-.8734,-6.5071,0;1.736,1.0058,0;.868,-.4979,0;-.0011,-6.0076,0;.0011,-1.9974,0;.8671,-4.5105,0;-.8677,-4.5095,0;.8677,-3.5054,0;-.8671,-3.5044,0;-2.3872,-5.629,0;.8705,-6.5081,0;3.2858,.5022,0;2.6938,1.3168,0;-.0006,-5.0076,0;.0006,-2.9974,0;.8674,-1.4979,0;-.8646,-1.4969,0;-.4337,1.2545,0;-.0137,-8.5127,0;-1.3079,-7.7557,0;.868,2.0137,0;-.4327,-.2506,0;1.2925,-7.766,0;2.8483,-.7881,0;1.037,-4.9808,0;1.3596,-4.4244,0;-1.3601,-4.4229,0;-1.0381,-4.9796,0;1.3599,-3.5935,0;1.0408,-3.0363,0;-1.0397,-3.0351,0;-1.3594,-3.5919,0;-2.1363,-5.1965,0;-2.6381,-6.0615,0;-2.8197,-5.3781,0;2.8483,1.7923,0;1.3003,-1.7481,0;

Duplicates CHEMBL5196030

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196000-0005196249/CHEMBL5196030.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196000-0005196249/CHEMBL5196030.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196000-0005196249/CHEMBL5196030.sdf

Formula	C₁₈H₂₀N₆O
MW	336.4
InChIKey	DEIOBQBMFLAYTP-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	1.63
logP	2.6963
PSA	77.15
MR	104.53
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	66.45045
PM7_Total_Energy_ev	-3892.09461
PM7_Electronic_Energy_ev	-30412.99707
PM7_Dipole_Debye	2.79836
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.443
PM7_LUMO_Energy_ev	-0.438
PM7_COSMO_Area_square_ang	353.87
PM7_COSMO_Volue_cubic_ang	398.63
PM7_Electron_Affinity_ev	0.438
PM7_Ionization_Energy_ev	8.443
PM7_Energy_Gap_ev	8.005
PM7_Global_Hardness_ev	4.0025
PM7_Global_Softness_ev	0.24984384759525297
PM7_Chemical_Potential_ev	-4.4405
PM7_Electronigativity_ev	4.4405
PM7_Back_Donation_Energy_ev	-1.000625
PM7_Electrophilicity_ev	2.463215521549032
OPENEYE_Name	~{N}-(1~{H}-indazol-4-yl)-4-(3-methyl-2-pyridyl)piperazine-1-carboxamide
SMILES	c1cc2c(cn[nH]2)c(c1)NC(=O)N3CCN(CC3)c4c(cccn4)C
Canonical_SMILES	O=C(N1CCN(CC1)c1ncccc1C)Nc1cccc2c1cn[nH]2
InChI	1/C18H20N6O/c1-13-4-3-7-19-17(13)23-8-10-24(11-9-23)18(25)21-15-5-2-6-16-14(15)12-20-22-16/h2-7,12H,8-11H2,1H3,(H,20,22)(H,21,25)/f/h21-22H
InChI_3D	1S/C18H20N6O/c1-13-4-3-7-19-17(13)23-8-10-24(11-9-23)18(25)21-15-5-2-6-16-14(15)12-20-22-16/h2-7,12H,8-11H2,1H3,(H,20,22)(H,21,25)
AuxInfo	1/1/N:18,1,2,3,5,4,6,14,15,16,17,7,9,8,11,10,12,13,19,20,24,21,22,23,25/E:(8,9)(10,11)/F:m/E:m/rA:45nCCCCCCCCCCCCCCCCCCNNNNNNOHHHHHHHHHHHHHHHHHHHH/rB:;d2;d1;s1;s2;;s7;s3;s4d8;d5s8;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:0,1.0058,0;-.0112,-8.0127,0;-.874,-7.5072,0;.868,1.5137,0;;.8611,-7.5132,0;2.6938,-.3126,0;1.736,-.0013,0;-.8734,-6.5071,0;1.736,1.0058,0;.868,-.4979,0;-.0011,-6.0076,0;.0011,-1.9974,0;.8671,-4.5105,0;-.8677,-4.5095,0;.8677,-3.5054,0;-.8671,-3.5044,0;-2.3872,-5.629,0;.8705,-6.5081,0;3.2858,.5022,0;2.6938,1.3168,0;-.0006,-5.0076,0;.0006,-2.9974,0;.8674,-1.4979,0;-.8646,-1.4969,0;-.4337,1.2545,0;-.0137,-8.5127,0;-1.3079,-7.7557,0;.868,2.0137,0;-.4327,-.2506,0;1.2925,-7.766,0;2.8483,-.7881,0;1.037,-4.9808,0;1.3596,-4.4244,0;-1.3601,-4.4229,0;-1.0381,-4.9796,0;1.3599,-3.5935,0;1.0408,-3.0363,0;-1.0397,-3.0351,0;-1.3594,-3.5919,0;-2.1363,-5.1965,0;-2.6381,-6.0615,0;-2.8197,-5.3781,0;2.8483,1.7923,0;1.3003,-1.7481,0;
Duplicates	CHEMBL5196030
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196000-0005196249/CHEMBL5196030.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196000-0005196249/CHEMBL5196030.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196000-0005196249/CHEMBL5196030.sdf