CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL111171 (12138)

Formula C₁₆H₁₇N₅O₂

MW 311.34

InChIKey FCCDJWUNWSSEGE-HWHDIUAINA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 40

Number_Heavy_Atoms 23

Number_Rings 3

Number_Bonds 42

Rotat_Bonds 4

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 7

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 1.26

logP 2.9011

PSA 95.06

MR 87.8866

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 12.40007

PM7_Total_Energy_ev -3715.07105

PM7_Electronic_Energy_ev -28335.6153

PM7_Dipole_Debye 3.34218

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.529

PM7_LUMO_Energy_ev -0.92

PM7_COSMO_Area_square_ang 315.88

PM7_COSMO_Volue_cubic_ang 363.71

PM7_Electron_Affinity_ev 0.92

PM7_Ionization_Energy_ev 8.529

PM7_Energy_Gap_ev 7.609

PM7_Global_Hardness_ev 3.8045

PM7_Global_Softness_ev 0.2628466289919832

PM7_Chemical_Potential_ev -4.7245

PM7_Electronigativity_ev 4.7245

PM7_Back_Donation_Energy_ev -0.951125

PM7_Electrophilicity_ev 2.9334866933894075

OPENEYE_Name 4-(3-methoxyanilino)-1,3-dimethyl-pyrazolo[3,4-b]pyridine-5-carboxamide

SMILES c1cc(cc(c1)OC)Nc2c3c(nn(c3ncc2C(=O)N)C)C

Canonical_SMILES COc1cccc(c1)Nc1c(cnc2c1c(C)nn2C)C(=O)N

InChI 1/C16H17N5O2/c1-9-13-14(19-10-5-4-6-11(7-10)23-3)12(15(17)22)8-18-16(13)21(2)20-9/h4-8H,1-3H3,(H2,17,22)(H,18,19)/f/h19H,17H2

InChI_3D 1S/C16H17N5O2/c1-9-13-14(19-10-5-4-6-11(7-10)23-3)12(15(17)22)8-18-16(13)21(2)20-9/h4-8H,1-3H3,(H2,17,22)(H,18,19)

AuxInfo 1/1/N:14,15,16,1,2,3,4,5,11,8,10,7,6,9,13,12,20,17,21,18,19,22,23/F:m/rA:40nCCCCCCCCCCCCCCCCNNNNNOOHHHHHHHHHHHHHHHHH/rB:d1;s1;;;;d5;s2d4;d6s7;d3s4;s6;s6;s7;s11;;;s5d12;d11;s12s15s18;s13;s8s9;d13;s10s16;s1;s2;s3;s4;s5;s14;s14;s14;s15;s15;s15;s16;s16;s16;s20;s20;s21;/rC:-2.3825,4.1362,0;-1.5143,3.6399,0;-2.384,5.1414,0;-.649,5.1439,0;;1.736,1.0058,0;0,1.0058,0;-.6475,4.1387,0;.868,1.5137,0;-1.5172,5.6503,0;2.6938,1.3168,0;1.736,-.0013,0;-.8675,1.5033,0;3.0029,2.2678,0;3.0028,-1.2637,0;-.6534,7.1516,0;.868,-.4979,0;3.2858,.5022,0;2.6938,-.3126,0;-1.732,1.0008,0;.868,3.2637,0;-.8704,2.5033,0;-1.5187,6.6503,0;-2.8148,3.8849,0;-1.5136,3.1399,0;-2.8181,5.3895,0;-.2156,5.3932,0;-.4327,-.2506,0;2.5273,2.4224,0;3.4784,2.1133,0;3.1574,2.7434,0;3.4783,-1.1092,0;2.5272,-1.4182,0;3.1573,-1.7392,0;-.4028,6.7189,0;-.904,7.5842,0;-.2207,7.4022,0;-1.7306,.5008,0;-2.1658,1.2495,0;1.301,3.5137,0;

Duplicates CHEMBL111171

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111000-0000111249/CHEMBL111171.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111000-0000111249/CHEMBL111171.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111000-0000111249/CHEMBL111171.sdf

Formula	C₁₆H₁₇N₅O₂
MW	311.34
InChIKey	FCCDJWUNWSSEGE-HWHDIUAINA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	40
Number_Heavy_Atoms	23
Number_Rings	3
Number_Bonds	42
Rotat_Bonds	4
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	7
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	1.26
logP	2.9011
PSA	95.06
MR	87.8866
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	12.40007
PM7_Total_Energy_ev	-3715.07105
PM7_Electronic_Energy_ev	-28335.6153
PM7_Dipole_Debye	3.34218
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.529
PM7_LUMO_Energy_ev	-0.92
PM7_COSMO_Area_square_ang	315.88
PM7_COSMO_Volue_cubic_ang	363.71
PM7_Electron_Affinity_ev	0.92
PM7_Ionization_Energy_ev	8.529
PM7_Energy_Gap_ev	7.609
PM7_Global_Hardness_ev	3.8045
PM7_Global_Softness_ev	0.2628466289919832
PM7_Chemical_Potential_ev	-4.7245
PM7_Electronigativity_ev	4.7245
PM7_Back_Donation_Energy_ev	-0.951125
PM7_Electrophilicity_ev	2.9334866933894075
OPENEYE_Name	4-(3-methoxyanilino)-1,3-dimethyl-pyrazolo[3,4-b]pyridine-5-carboxamide
SMILES	c1cc(cc(c1)OC)Nc2c3c(nn(c3ncc2C(=O)N)C)C
Canonical_SMILES	COc1cccc(c1)Nc1c(cnc2c1c(C)nn2C)C(=O)N
InChI	1/C16H17N5O2/c1-9-13-14(19-10-5-4-6-11(7-10)23-3)12(15(17)22)8-18-16(13)21(2)20-9/h4-8H,1-3H3,(H2,17,22)(H,18,19)/f/h19H,17H2
InChI_3D	1S/C16H17N5O2/c1-9-13-14(19-10-5-4-6-11(7-10)23-3)12(15(17)22)8-18-16(13)21(2)20-9/h4-8H,1-3H3,(H2,17,22)(H,18,19)
AuxInfo	1/1/N:14,15,16,1,2,3,4,5,11,8,10,7,6,9,13,12,20,17,21,18,19,22,23/F:m/rA:40nCCCCCCCCCCCCCCCCNNNNNOOHHHHHHHHHHHHHHHHH/rB:d1;s1;;;;d5;s2d4;d6s7;d3s4;s6;s6;s7;s11;;;s5d12;d11;s12s15s18;s13;s8s9;d13;s10s16;s1;s2;s3;s4;s5;s14;s14;s14;s15;s15;s15;s16;s16;s16;s20;s20;s21;/rC:-2.3825,4.1362,0;-1.5143,3.6399,0;-2.384,5.1414,0;-.649,5.1439,0;;1.736,1.0058,0;0,1.0058,0;-.6475,4.1387,0;.868,1.5137,0;-1.5172,5.6503,0;2.6938,1.3168,0;1.736,-.0013,0;-.8675,1.5033,0;3.0029,2.2678,0;3.0028,-1.2637,0;-.6534,7.1516,0;.868,-.4979,0;3.2858,.5022,0;2.6938,-.3126,0;-1.732,1.0008,0;.868,3.2637,0;-.8704,2.5033,0;-1.5187,6.6503,0;-2.8148,3.8849,0;-1.5136,3.1399,0;-2.8181,5.3895,0;-.2156,5.3932,0;-.4327,-.2506,0;2.5273,2.4224,0;3.4784,2.1133,0;3.1574,2.7434,0;3.4783,-1.1092,0;2.5272,-1.4182,0;3.1573,-1.7392,0;-.4028,6.7189,0;-.904,7.5842,0;-.2207,7.4022,0;-1.7306,.5008,0;-2.1658,1.2495,0;1.301,3.5137,0;
Duplicates	CHEMBL111171
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111000-0000111249/CHEMBL111171.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111000-0000111249/CHEMBL111171.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111000-0000111249/CHEMBL111171.sdf