CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL108563_p0_t1 (9173)

Formula C₁₆H₂₁N₄O

MW 285.37

InChIKey WLQIOZPRAYCCCG-QFEKGUDWNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 42

Number_Heavy_Atoms 21

Number_Rings 4

Number_Bonds 45

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 2

ONatoms 5

HB_Donor 3

HB_Acceptor 2

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 2.32

logP 2.4609

PSA 62.22

MR 86.2846

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 164.42696

PM7_Total_Energy_ev -3281.86529

PM7_Electronic_Energy_ev -25033.44537

PM7_Dipole_Debye 20.42036

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.099

PM7_LUMO_Energy_ev -3.718

PM7_COSMO_Area_square_ang 307.17

PM7_COSMO_Volue_cubic_ang 347.8

PM7_Electron_Affinity_ev 3.718

PM7_Ionization_Energy_ev 11.099

PM7_Energy_Gap_ev 7.381

PM7_Global_Hardness_ev 3.6905

PM7_Global_Softness_ev 0.27096599376778213

PM7_Chemical_Potential_ev -7.4085

PM7_Electronigativity_ev 7.4085

PM7_Back_Donation_Energy_ev -0.922625

PM7_Electrophilicity_ev 7.436102459016394

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

SMILES c1cc2cn[nH]c2c(c1)C(=O)NC3CC4CCC(C3)[NH+]4C

Canonical_SMILES C[N@@H+]1[C@@H]2CC[C@H]1C[C@@H](C2)NC(=O)c1cccc2c1[nH]nc2

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)/p+1/fC16H21N4O/h18-20H/q+1

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)/p+1/t11-,12-,13+

AuxInfo 1/1/N:16,1,2,3,9,10,11,12,4,5,13,14,15,6,7,8,17,19,18,20,21/E:(5,6)(7,8)(12,13)/F:m/E:m/rA:42cCCCCCCCCCCCCCCCCNNNN+OHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2s4;d3;d5s6;s6;;s9;;;s11s12;s9s11;s10s12;;d4;s7s17;s8s13;s14s15s16;d8;s1;s2;s3;s4;s9;s9;s10;s10;s11;s11;s12;s12;s13;s14;s15;s16;s16;s16;s18;s19;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;.002,4.0137,0;2.1533,5.9764,0;1.045,6.3402,0;3.7903,7.5121,0;3.2858,.5022,0;2.6938,1.3168,0;.002,3.0137,0;3.4731,6.5638,0;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;-.4659,4.1899,0;2.5159,5.6322,0;.5551,6.2402,0;3.3162,7.6707,0;4.2645,7.3535,0;3.949,7.9863,0;2.8483,1.7923,0;-.431,2.7637,0;3.8432,6.2276,0;

Duplicates CHEMBL108563_p0_t1;CHEMBL108563_p7_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108500-0000108749/CHEMBL108563_p0_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108500-0000108749/CHEMBL108563_p0_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108500-0000108749/CHEMBL108563_p0_t1.sdf

Formula	C₁₆H₂₁N₄O
MW	285.37
InChIKey	WLQIOZPRAYCCCG-QFEKGUDWNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	42
Number_Heavy_Atoms	21
Number_Rings	4
Number_Bonds	45
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	2
ONatoms	5
HB_Donor	3
HB_Acceptor	2
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	2.32
logP	2.4609
PSA	62.22
MR	86.2846
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	164.42696
PM7_Total_Energy_ev	-3281.86529
PM7_Electronic_Energy_ev	-25033.44537
PM7_Dipole_Debye	20.42036
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.099
PM7_LUMO_Energy_ev	-3.718
PM7_COSMO_Area_square_ang	307.17
PM7_COSMO_Volue_cubic_ang	347.8
PM7_Electron_Affinity_ev	3.718
PM7_Ionization_Energy_ev	11.099
PM7_Energy_Gap_ev	7.381
PM7_Global_Hardness_ev	3.6905
PM7_Global_Softness_ev	0.27096599376778213
PM7_Chemical_Potential_ev	-7.4085
PM7_Electronigativity_ev	7.4085
PM7_Back_Donation_Energy_ev	-0.922625
PM7_Electrophilicity_ev	7.436102459016394
OPENEYE_Name	~{N}-[(1~{R},5~{S})-8-methyl-8-azoniabicyclo[3.2.1]octan-3-yl]-1~{H}-indazole-7-carboxamide
SMILES	c1cc2cn[nH]c2c(c1)C(=O)NC3CC4CCC(C3)[NH+]4C
Canonical_SMILES	C[N@@H+]1[C@@H]2CC[C@H]1C[C@@H](C2)NC(=O)c1cccc2c1[nH]nc2
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)/p+1/fC16H21N4O/h18-20H/q+1
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)/p+1/t11-,12-,13+
AuxInfo	1/1/N:16,1,2,3,9,10,11,12,4,5,13,14,15,6,7,8,17,19,18,20,21/E:(5,6)(7,8)(12,13)/F:m/E:m/rA:42cCCCCCCCCCCCCCCCCNNNN+OHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2s4;d3;d5s6;s6;;s9;;;s11s12;s9s11;s10s12;;d4;s7s17;s8s13;s14s15s16;d8;s1;s2;s3;s4;s9;s9;s10;s10;s11;s11;s12;s12;s13;s14;s15;s16;s16;s16;s18;s19;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;.002,4.0137,0;2.1533,5.9764,0;1.045,6.3402,0;3.7903,7.5121,0;3.2858,.5022,0;2.6938,1.3168,0;.002,3.0137,0;3.4731,6.5638,0;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;-.4659,4.1899,0;2.5159,5.6322,0;.5551,6.2402,0;3.3162,7.6707,0;4.2645,7.3535,0;3.949,7.9863,0;2.8483,1.7923,0;-.431,2.7637,0;3.8432,6.2276,0;
Duplicates	CHEMBL108563_p0_t1;CHEMBL108563_p7_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108500-0000108749/CHEMBL108563_p0_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108500-0000108749/CHEMBL108563_p0_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108500-0000108749/CHEMBL108563_p0_t1.sdf