CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5193732_p0 (2536269)

Formula C₁₈H₂₆N₄O

MW 314.43

InChIKey HWYZSKMASMPLBR-LILDFLRNNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 49

Number_Heavy_Atoms 23

Number_Rings 3

Number_Bonds 51

Rotat_Bonds 6

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 5

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 2.73

logP 3.1617

PSA 50.16

MR 97.1442

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 11.33184

PM7_Total_Energy_ev -3601.32478

PM7_Electronic_Energy_ev -28070.16073

PM7_Dipole_Debye 4.12497

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.637

PM7_LUMO_Energy_ev -0.782

PM7_COSMO_Area_square_ang 361.41

PM7_COSMO_Volue_cubic_ang 401.63

PM7_Electron_Affinity_ev 0.782

PM7_Ionization_Energy_ev 8.637

PM7_Energy_Gap_ev 7.855

PM7_Global_Hardness_ev 3.9275

PM7_Global_Softness_ev 0.2546148949713558

PM7_Chemical_Potential_ev -4.7095

PM7_Electronigativity_ev 4.7095

PM7_Back_Donation_Energy_ev -0.981875

PM7_Electrophilicity_ev 2.8236015595162316

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

SMILES c1cc(c2cnn(c2c1)C(C)C)C(=O)NCCN3CCCCC3

Canonical_SMILES O=C(c1cccc2c1cnn2C(C)C)NCCN1CCCCC1

InChI 1/C18H26N4O/c1-14(2)22-17-8-6-7-15(16(17)13-20-22)18(23)19-9-12-21-10-4-3-5-11-21/h6-8,13-14H,3-5,9-12H2,1-2H3,(H,19,23)/f/h19H

InChI_3D 1S/C18H26N4O/c1-14(2)22-17-8-6-7-15(16(17)13-20-22)18(23)19-9-12-21-10-4-3-5-11-21/h6-8,13-14H,3-5,9-12H2,1-2H3,(H,19,23)

AuxInfo 1/1/N:14,15,9,10,11,1,2,3,17,12,13,16,4,18,6,5,7,8,22,19,21,20,23/E:(1,2)(4,5)(10,11)/F:m/E:m/rA:49nCCCCCCCCCCCCCCCCCCNNNNOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s4;s2d5;d3s5;s6;;s9;s9;s10;s11;;;;s16;s14s15;d4;s7s18s19;s12s13s16;s8s17;d8;s1;s2;s3;s4;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s17;s17;s18;s22;/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;1.7304,-7.0088,0;.8631,-6.5108,0;2.5981,-6.5118,0;.8637,-5.5056,0;2.5987,-5.5066,0;3.9539,1.9588,0;2.0518,2.5769,0;1.732,-3.9984,0;1.7326,-2.9984,0;3.0029,2.2678,0;3.2858,.5022,0;2.6938,1.3168,0;1.7315,-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;2.0512,-7.3923,0;1.4091,-7.3919,0;.6928,-6.9809,0;.3707,-6.4242,0;3.0907,-6.4257,0;2.768,-6.982,0;.3714,-5.5931,0;.6911,-5.0363,0;2.7718,-5.0375,0;3.0909,-5.5946,0;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;2.232,-3.9987,0;1.232,-3.9981,0;1.2326,-2.9981,0;2.2326,-2.9987,0;3.1574,2.7434,0;2.1663,-1.7486,0;

Duplicates CHEMBL5193732_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193500-0005193749/CHEMBL5193732_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193500-0005193749/CHEMBL5193732_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193500-0005193749/CHEMBL5193732_p0.sdf

Formula	C₁₈H₂₆N₄O
MW	314.43
InChIKey	HWYZSKMASMPLBR-LILDFLRNNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	49
Number_Heavy_Atoms	23
Number_Rings	3
Number_Bonds	51
Rotat_Bonds	6
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	5
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	2.73
logP	3.1617
PSA	50.16
MR	97.1442
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	11.33184
PM7_Total_Energy_ev	-3601.32478
PM7_Electronic_Energy_ev	-28070.16073
PM7_Dipole_Debye	4.12497
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.637
PM7_LUMO_Energy_ev	-0.782
PM7_COSMO_Area_square_ang	361.41
PM7_COSMO_Volue_cubic_ang	401.63
PM7_Electron_Affinity_ev	0.782
PM7_Ionization_Energy_ev	8.637
PM7_Energy_Gap_ev	7.855
PM7_Global_Hardness_ev	3.9275
PM7_Global_Softness_ev	0.2546148949713558
PM7_Chemical_Potential_ev	-4.7095
PM7_Electronigativity_ev	4.7095
PM7_Back_Donation_Energy_ev	-0.981875
PM7_Electrophilicity_ev	2.8236015595162316
OPENEYE_Name	1-isopropyl-~{N}-[2-(1-piperidyl)ethyl]indazole-4-carboxamide
SMILES	c1cc(c2cnn(c2c1)C(C)C)C(=O)NCCN3CCCCC3
Canonical_SMILES	O=C(c1cccc2c1cnn2C(C)C)NCCN1CCCCC1
InChI	1/C18H26N4O/c1-14(2)22-17-8-6-7-15(16(17)13-20-22)18(23)19-9-12-21-10-4-3-5-11-21/h6-8,13-14H,3-5,9-12H2,1-2H3,(H,19,23)/f/h19H
InChI_3D	1S/C18H26N4O/c1-14(2)22-17-8-6-7-15(16(17)13-20-22)18(23)19-9-12-21-10-4-3-5-11-21/h6-8,13-14H,3-5,9-12H2,1-2H3,(H,19,23)
AuxInfo	1/1/N:14,15,9,10,11,1,2,3,17,12,13,16,4,18,6,5,7,8,22,19,21,20,23/E:(1,2)(4,5)(10,11)/F:m/E:m/rA:49nCCCCCCCCCCCCCCCCCCNNNNOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s4;s2d5;d3s5;s6;;s9;s9;s10;s11;;;;s16;s14s15;d4;s7s18s19;s12s13s16;s8s17;d8;s1;s2;s3;s4;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s17;s17;s18;s22;/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;1.7304,-7.0088,0;.8631,-6.5108,0;2.5981,-6.5118,0;.8637,-5.5056,0;2.5987,-5.5066,0;3.9539,1.9588,0;2.0518,2.5769,0;1.732,-3.9984,0;1.7326,-2.9984,0;3.0029,2.2678,0;3.2858,.5022,0;2.6938,1.3168,0;1.7315,-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;2.0512,-7.3923,0;1.4091,-7.3919,0;.6928,-6.9809,0;.3707,-6.4242,0;3.0907,-6.4257,0;2.768,-6.982,0;.3714,-5.5931,0;.6911,-5.0363,0;2.7718,-5.0375,0;3.0909,-5.5946,0;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;2.232,-3.9987,0;1.232,-3.9981,0;1.2326,-2.9981,0;2.2326,-2.9987,0;3.1574,2.7434,0;2.1663,-1.7486,0;
Duplicates	CHEMBL5193732_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193500-0005193749/CHEMBL5193732_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193500-0005193749/CHEMBL5193732_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193500-0005193749/CHEMBL5193732_p0.sdf