CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5196765_p0 (2539591)

Formula C₁₈H₂₇N₅O

MW 329.44

InChIKey NETREMXNSROQPM-LILDFLRNNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 51

Number_Heavy_Atoms 24

Number_Rings 3

Number_Bonds 53

Rotat_Bonds 6

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 6

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 1.24

logP 1.8611

PSA 53.4

MR 103.955

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 27.6163

PM7_Total_Energy_ev -3800.5057

PM7_Electronic_Energy_ev -30003.5188

PM7_Dipole_Debye 5.0272

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.617

PM7_LUMO_Energy_ev -0.793

PM7_COSMO_Area_square_ang 376.41

PM7_COSMO_Volue_cubic_ang 419.78

PM7_Electron_Affinity_ev 0.793

PM7_Ionization_Energy_ev 8.617

PM7_Energy_Gap_ev 7.824

PM7_Global_Hardness_ev 3.912

PM7_Global_Softness_ev 0.2556237218813906

PM7_Chemical_Potential_ev -4.705

PM7_Electronigativity_ev 4.705

PM7_Back_Donation_Energy_ev -0.978

PM7_Electrophilicity_ev 2.829374360940695

OPENEYE_Name 1-isopropyl-~{N}-[2-(4-methylpiperazin-1-yl)ethyl]indazole-4-carboxamide

SMILES c1cc(c2cnn(c2c1)C(C)C)C(=O)NCCN3CCN(CC3)C

Canonical_SMILES CN1CCN(CC1)CCNC(=O)c1cccc2c1cnn2C(C)C

InChI 1/C18H27N5O/c1-14(2)23-17-6-4-5-15(16(17)13-20-23)18(24)19-7-8-22-11-9-21(3)10-12-22/h4-6,13-14H,7-12H2,1-3H3,(H,19,24)/f/h19H

InChI_3D 1S/C18H27N5O/c1-14(2)23-17-6-4-5-15(16(17)13-20-23)18(24)19-7-8-22-11-9-21(3)10-12-22/h4-6,13-14H,7-12H2,1-3H3,(H,19,24)

AuxInfo 1/1/N:13,14,15,1,2,3,17,16,9,10,11,12,4,18,6,5,7,8,23,19,21,22,20,24/E:(1,2)(9,10)(11,12)/F:m/E:m/rA:51nCCCCCCCCCCCCCCCCCCNNNNNOHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s4;s2d5;d3s5;s6;;;s9;s10;;;;;s16;s13s14;d4;s7s18s19;s9s10s15;s11s12s16;s8s17;d8;s1;s2;s3;s4;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s17;s17;s18;s23;/rC:0,1.0058,0;;.868,1.5137,0;2.6938,-.3126,0;1.736,-.0013,0;.868,-.4979,0;1.736,1.0058,0;.8674,-1.4979,0;2.598,-6.5115,0;.8632,-6.5105,0;2.5986,-5.5064,0;.8638,-5.5054,0;3.9539,1.9588,0;2.0518,2.5769,0;1.7298,-8.0086,0;1.732,-3.9984,0;1.7326,-2.9984,0;3.0029,2.2678,0;3.2858,.5022,0;2.6938,1.3168,0;1.7304,-7.0086,0;1.7315,-4.9984,0;1.7332,-1.9984,0;.0011,-1.9974,0;-.4337,1.2545,0;-.4327,-.2506,0;.868,2.0137,0;2.8483,-.7881,0;2.7679,-6.9817,0;3.0906,-6.4254,0;.3708,-6.4238,0;.6928,-6.9806,0;3.0908,-5.5944,0;2.7717,-5.0373,0;.6912,-5.0361,0;.3715,-5.5929,0;3.7994,1.4833,0;4.1084,2.4343,0;4.4294,1.8043,0;2.2063,3.0524,0;1.8973,2.1014,0;1.5763,2.7314,0;1.2298,-8.0083,0;2.2298,-8.0089,0;1.7295,-8.5086,0;1.232,-3.9981,0;2.232,-3.9987,0;1.2326,-2.9981,0;2.2326,-2.9987,0;3.1574,2.7434,0;2.1663,-1.7486,0;

Duplicates CHEMBL5196765_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196750-0005196999/CHEMBL5196765_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196750-0005196999/CHEMBL5196765_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196750-0005196999/CHEMBL5196765_p0.sdf

Formula	C₁₈H₂₇N₅O
MW	329.44
InChIKey	NETREMXNSROQPM-LILDFLRNNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	51
Number_Heavy_Atoms	24
Number_Rings	3
Number_Bonds	53
Rotat_Bonds	6
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	6
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	1.24
logP	1.8611
PSA	53.4
MR	103.955
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	27.6163
PM7_Total_Energy_ev	-3800.5057
PM7_Electronic_Energy_ev	-30003.5188
PM7_Dipole_Debye	5.0272
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.617
PM7_LUMO_Energy_ev	-0.793
PM7_COSMO_Area_square_ang	376.41
PM7_COSMO_Volue_cubic_ang	419.78
PM7_Electron_Affinity_ev	0.793
PM7_Ionization_Energy_ev	8.617
PM7_Energy_Gap_ev	7.824
PM7_Global_Hardness_ev	3.912
PM7_Global_Softness_ev	0.2556237218813906
PM7_Chemical_Potential_ev	-4.705
PM7_Electronigativity_ev	4.705
PM7_Back_Donation_Energy_ev	-0.978
PM7_Electrophilicity_ev	2.829374360940695
OPENEYE_Name	1-isopropyl-~{N}-[2-(4-methylpiperazin-1-yl)ethyl]indazole-4-carboxamide
SMILES	c1cc(c2cnn(c2c1)C(C)C)C(=O)NCCN3CCN(CC3)C
Canonical_SMILES	CN1CCN(CC1)CCNC(=O)c1cccc2c1cnn2C(C)C
InChI	1/C18H27N5O/c1-14(2)23-17-6-4-5-15(16(17)13-20-23)18(24)19-7-8-22-11-9-21(3)10-12-22/h4-6,13-14H,7-12H2,1-3H3,(H,19,24)/f/h19H
InChI_3D	1S/C18H27N5O/c1-14(2)23-17-6-4-5-15(16(17)13-20-23)18(24)19-7-8-22-11-9-21(3)10-12-22/h4-6,13-14H,7-12H2,1-3H3,(H,19,24)
AuxInfo	1/1/N:13,14,15,1,2,3,17,16,9,10,11,12,4,18,6,5,7,8,23,19,21,22,20,24/E:(1,2)(9,10)(11,12)/F:m/E:m/rA:51nCCCCCCCCCCCCCCCCCCNNNNNOHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s4;s2d5;d3s5;s6;;;s9;s10;;;;;s16;s13s14;d4;s7s18s19;s9s10s15;s11s12s16;s8s17;d8;s1;s2;s3;s4;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s17;s17;s18;s23;/rC:0,1.0058,0;;.868,1.5137,0;2.6938,-.3126,0;1.736,-.0013,0;.868,-.4979,0;1.736,1.0058,0;.8674,-1.4979,0;2.598,-6.5115,0;.8632,-6.5105,0;2.5986,-5.5064,0;.8638,-5.5054,0;3.9539,1.9588,0;2.0518,2.5769,0;1.7298,-8.0086,0;1.732,-3.9984,0;1.7326,-2.9984,0;3.0029,2.2678,0;3.2858,.5022,0;2.6938,1.3168,0;1.7304,-7.0086,0;1.7315,-4.9984,0;1.7332,-1.9984,0;.0011,-1.9974,0;-.4337,1.2545,0;-.4327,-.2506,0;.868,2.0137,0;2.8483,-.7881,0;2.7679,-6.9817,0;3.0906,-6.4254,0;.3708,-6.4238,0;.6928,-6.9806,0;3.0908,-5.5944,0;2.7717,-5.0373,0;.6912,-5.0361,0;.3715,-5.5929,0;3.7994,1.4833,0;4.1084,2.4343,0;4.4294,1.8043,0;2.2063,3.0524,0;1.8973,2.1014,0;1.5763,2.7314,0;1.2298,-8.0083,0;2.2298,-8.0089,0;1.7295,-8.5086,0;1.232,-3.9981,0;2.232,-3.9987,0;1.2326,-2.9981,0;2.2326,-2.9987,0;3.1574,2.7434,0;2.1663,-1.7486,0;
Duplicates	CHEMBL5196765_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196750-0005196999/CHEMBL5196765_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196750-0005196999/CHEMBL5196765_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196750-0005196999/CHEMBL5196765_p0.sdf