CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL108563_p0_t0 (9172)

Formula C₁₆H₂₀N₄O

MW 284.36

InChIKey WLQIOZPRAYCCCG-JLGFQASFNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 41

Number_Heavy_Atoms 21

Number_Rings 4

Number_Bonds 44

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 2

ONatoms 5

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 2.32

logP 2.2467

PSA 61.02

MR 85.3219

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 33.23617

PM7_Total_Energy_ev -3274.16354

PM7_Electronic_Energy_ev -24791.92914

PM7_Dipole_Debye 5.10184

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.8

PM7_LUMO_Energy_ev -1.081

PM7_COSMO_Area_square_ang 301.58

PM7_COSMO_Volue_cubic_ang 344.19

PM7_Electron_Affinity_ev 1.081

PM7_Ionization_Energy_ev 8.8

PM7_Energy_Gap_ev 7.719

PM7_Global_Hardness_ev 3.8595

PM7_Global_Softness_ev 0.25910091980826533

PM7_Chemical_Potential_ev -4.9405

PM7_Electronigativity_ev 4.9405

PM7_Back_Donation_Energy_ev -0.964875

PM7_Electrophilicity_ev 3.162137614976033

OPENEYE_Name ~{N}-[(1~{R},5~{S})-8-methyl-8-azabicyclo[3.2.1]octan-3-yl]-2~{H}-indazole-7-carboxamide

SMILES c1cc2c[nH]nc2c(c1)C(=O)NC3CC4CCC(C3)N4C

Canonical_SMILES CN1[C@@H]2CC[C@H]1C[C@@H](C2)NC(=O)c1cccc2c1n[nH]c2

InChI 1/C16H20N4O/c1-20-12-5-6-13(20)8-11(7-12)18-16(21)14-4-2-3-10-9-17-19-15(10)14/h2-4,9,11-13H,5-8H2,1H3,(H,17,19)(H,18,21)/f/h17-18H

InChI_3D 1S/C16H20N4O/c1-20-12-5-6-13(20)8-11(7-12)18-16(21)14-4-2-3-10-9-17-19-15(10)14/h2-4,9,11-13H,5-8H2,1H3,(H,17,19)(H,18,21)/t11-,12-,13+

AuxInfo 1/1/N:16,1,2,3,9,10,11,12,4,5,15,13,14,6,7,8,18,20,17,19,21/E:(5,6)(7,8)(12,13)/F:m/E:m/rA:41cCCCCCCCCCCCCCCCCNNNNOHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2d4;d3;s5s6;s6;;s9;;;s9s11;s10s12;s11s12;;d7;s4s17;s13s14s16;s8s15;d8;s1;s2;s3;s4;s9;s9;s10;s10;s11;s11;s12;s12;s13;s14;s15;s16;s16;s16;s18;s20;/rC:;.868,-.4979,0;0,1.0058,0;2.6938,-.3126,0;1.736,-.0013,0;.868,1.5137,0;1.736,1.0058,0;.868,2.5137,0;1.1582,7.5345,0;.1831,7.7567,0;1.6354,4.6289,0;.8475,4.977,0;2.1533,5.9764,0;1.045,6.3402,0;.002,4.0137,0;4.4407,6.8163,0;2.6938,1.3168,0;3.2858,.5022,0;3.4731,6.5638,0;.002,3.0137,0;1.734,3.0137,0;-.4327,-.2506,0;.8677,-.9979,0;-.4337,1.2545,0;2.8483,-.7881,0;1.1381,8.0341,0;1.6352,7.6843,0;-.296,7.6139,0;.1667,8.2564,0;2.1315,4.5668,0;1.6942,4.1323,0;.3475,4.9793,0;.5211,5.3558,0;2.5159,5.6322,0;.5551,6.2402,0;-.4659,4.1899,0;4.3145,7.3001,0;4.567,6.3325,0;4.9245,6.9425,0;3.7858,.5022,0;-.431,2.7637,0;

Duplicates CHEMBL108563_p0_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108500-0000108749/CHEMBL108563_p0_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108500-0000108749/CHEMBL108563_p0_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108500-0000108749/CHEMBL108563_p0_t0.sdf

Formula	C₁₆H₂₀N₄O
MW	284.36
InChIKey	WLQIOZPRAYCCCG-JLGFQASFNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	41
Number_Heavy_Atoms	21
Number_Rings	4
Number_Bonds	44
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	2
ONatoms	5
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	2.32
logP	2.2467
PSA	61.02
MR	85.3219
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	33.23617
PM7_Total_Energy_ev	-3274.16354
PM7_Electronic_Energy_ev	-24791.92914
PM7_Dipole_Debye	5.10184
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.8
PM7_LUMO_Energy_ev	-1.081
PM7_COSMO_Area_square_ang	301.58
PM7_COSMO_Volue_cubic_ang	344.19
PM7_Electron_Affinity_ev	1.081
PM7_Ionization_Energy_ev	8.8
PM7_Energy_Gap_ev	7.719
PM7_Global_Hardness_ev	3.8595
PM7_Global_Softness_ev	0.25910091980826533
PM7_Chemical_Potential_ev	-4.9405
PM7_Electronigativity_ev	4.9405
PM7_Back_Donation_Energy_ev	-0.964875
PM7_Electrophilicity_ev	3.162137614976033
OPENEYE_Name	~{N}-[(1~{R},5~{S})-8-methyl-8-azabicyclo[3.2.1]octan-3-yl]-2~{H}-indazole-7-carboxamide
SMILES	c1cc2c[nH]nc2c(c1)C(=O)NC3CC4CCC(C3)N4C
Canonical_SMILES	CN1[C@@H]2CC[C@H]1C[C@@H](C2)NC(=O)c1cccc2c1n[nH]c2
InChI	1/C16H20N4O/c1-20-12-5-6-13(20)8-11(7-12)18-16(21)14-4-2-3-10-9-17-19-15(10)14/h2-4,9,11-13H,5-8H2,1H3,(H,17,19)(H,18,21)/f/h17-18H
InChI_3D	1S/C16H20N4O/c1-20-12-5-6-13(20)8-11(7-12)18-16(21)14-4-2-3-10-9-17-19-15(10)14/h2-4,9,11-13H,5-8H2,1H3,(H,17,19)(H,18,21)/t11-,12-,13+
AuxInfo	1/1/N:16,1,2,3,9,10,11,12,4,5,15,13,14,6,7,8,18,20,17,19,21/E:(5,6)(7,8)(12,13)/F:m/E:m/rA:41cCCCCCCCCCCCCCCCCNNNNOHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2d4;d3;s5s6;s6;;s9;;;s9s11;s10s12;s11s12;;d7;s4s17;s13s14s16;s8s15;d8;s1;s2;s3;s4;s9;s9;s10;s10;s11;s11;s12;s12;s13;s14;s15;s16;s16;s16;s18;s20;/rC:;.868,-.4979,0;0,1.0058,0;2.6938,-.3126,0;1.736,-.0013,0;.868,1.5137,0;1.736,1.0058,0;.868,2.5137,0;1.1582,7.5345,0;.1831,7.7567,0;1.6354,4.6289,0;.8475,4.977,0;2.1533,5.9764,0;1.045,6.3402,0;.002,4.0137,0;4.4407,6.8163,0;2.6938,1.3168,0;3.2858,.5022,0;3.4731,6.5638,0;.002,3.0137,0;1.734,3.0137,0;-.4327,-.2506,0;.8677,-.9979,0;-.4337,1.2545,0;2.8483,-.7881,0;1.1381,8.0341,0;1.6352,7.6843,0;-.296,7.6139,0;.1667,8.2564,0;2.1315,4.5668,0;1.6942,4.1323,0;.3475,4.9793,0;.5211,5.3558,0;2.5159,5.6322,0;.5551,6.2402,0;-.4659,4.1899,0;4.3145,7.3001,0;4.567,6.3325,0;4.9245,6.9425,0;3.7858,.5022,0;-.431,2.7637,0;
Duplicates	CHEMBL108563_p0_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108500-0000108749/CHEMBL108563_p0_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108500-0000108749/CHEMBL108563_p0_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108500-0000108749/CHEMBL108563_p0_t0.sdf