CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5193732_p7 (2536270)

Formula C₁₈H₂₇N₄O

MW 315.44

InChIKey HWYZSKMASMPLBR-ZJJXWVMRNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 50

Number_Heavy_Atoms 23

Number_Rings 3

Number_Bonds 52

Rotat_Bonds 6

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 5

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 2.73

logP 3.3759

PSA 51.36

MR 98.1069

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 142.82566

PM7_Total_Energy_ev -3608.92255

PM7_Electronic_Energy_ev -29094.36143

PM7_Dipole_Debye 16.09039

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.904

PM7_LUMO_Energy_ev -3.423

PM7_COSMO_Area_square_ang 356.8

PM7_COSMO_Volue_cubic_ang 401.76

PM7_Electron_Affinity_ev 3.423

PM7_Ionization_Energy_ev 10.904

PM7_Energy_Gap_ev 7.481

PM7_Global_Hardness_ev 3.7405

PM7_Global_Softness_ev 0.26734393797620637

PM7_Chemical_Potential_ev -7.1635

PM7_Electronigativity_ev 7.1635

PM7_Back_Donation_Energy_ev -0.935125

PM7_Electrophilicity_ev 6.859474969923807

OPENEYE_Name 1-isopropyl-~{N}-(2-piperidin-1-ium-1-ylethyl)indazole-4-carboxamide

SMILES c1cc(c2cnn(c2c1)C(C)C)C(=O)NCC[NH+]3CCCCC3

Canonical_SMILES O=C(c1cccc2c1cnn2C(C)C)NCC[NH+]1CCCCC1

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)/p+1/fC18H27N4O/h19,21H/q+1

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)/p+1

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:50nCCCCCCCCCCCCCCCCCCNNN+NOHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s21;/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;.4349,-7.2852,0;.0925,-6.3456,0;1.4188,-7.4642,0;.7406,-5.5772,0;2.0669,-6.6958,0;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;1.7311,-5.7484,0;1.7332,-1.9984,0;.0011,-1.9974,0;-.4337,1.2545,0;-.4327,-.2506,0;.868,2.0137,0;2.8483,-.7881,0;.4332,-7.7852,0;-.0576,-7.3712,0;-.3406,-6.5953,0;-.2283,-5.962,0;1.8509,-7.7157,0;1.2457,-7.9332,0;.3077,-5.3269,0;.911,-5.1071,0;2.5015,-6.4486,0;2.3865,-7.0802,0;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;2.2239,-5.6638,0;

Duplicates CHEMBL5193732_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193500-0005193749/CHEMBL5193732_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193500-0005193749/CHEMBL5193732_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193500-0005193749/CHEMBL5193732_p7.sdf

Formula	C₁₈H₂₇N₄O
MW	315.44
InChIKey	HWYZSKMASMPLBR-ZJJXWVMRNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	50
Number_Heavy_Atoms	23
Number_Rings	3
Number_Bonds	52
Rotat_Bonds	6
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	5
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	2.73
logP	3.3759
PSA	51.36
MR	98.1069
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	142.82566
PM7_Total_Energy_ev	-3608.92255
PM7_Electronic_Energy_ev	-29094.36143
PM7_Dipole_Debye	16.09039
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.904
PM7_LUMO_Energy_ev	-3.423
PM7_COSMO_Area_square_ang	356.8
PM7_COSMO_Volue_cubic_ang	401.76
PM7_Electron_Affinity_ev	3.423
PM7_Ionization_Energy_ev	10.904
PM7_Energy_Gap_ev	7.481
PM7_Global_Hardness_ev	3.7405
PM7_Global_Softness_ev	0.26734393797620637
PM7_Chemical_Potential_ev	-7.1635
PM7_Electronigativity_ev	7.1635
PM7_Back_Donation_Energy_ev	-0.935125
PM7_Electrophilicity_ev	6.859474969923807
OPENEYE_Name	1-isopropyl-~{N}-(2-piperidin-1-ium-1-ylethyl)indazole-4-carboxamide
SMILES	c1cc(c2cnn(c2c1)C(C)C)C(=O)NCC[NH+]3CCCCC3
Canonical_SMILES	O=C(c1cccc2c1cnn2C(C)C)NCC[NH+]1CCCCC1
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)/p+1/fC18H27N4O/h19,21H/q+1
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)/p+1
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:50nCCCCCCCCCCCCCCCCCCNNN+NOHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s21;/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;.4349,-7.2852,0;.0925,-6.3456,0;1.4188,-7.4642,0;.7406,-5.5772,0;2.0669,-6.6958,0;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;1.7311,-5.7484,0;1.7332,-1.9984,0;.0011,-1.9974,0;-.4337,1.2545,0;-.4327,-.2506,0;.868,2.0137,0;2.8483,-.7881,0;.4332,-7.7852,0;-.0576,-7.3712,0;-.3406,-6.5953,0;-.2283,-5.962,0;1.8509,-7.7157,0;1.2457,-7.9332,0;.3077,-5.3269,0;.911,-5.1071,0;2.5015,-6.4486,0;2.3865,-7.0802,0;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;2.2239,-5.6638,0;
Duplicates	CHEMBL5193732_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193500-0005193749/CHEMBL5193732_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193500-0005193749/CHEMBL5193732_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193500-0005193749/CHEMBL5193732_p7.sdf