CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL107982 (8542)

Formula C₁₆H₁₇N₅O₂

MW 311.34

InChIKey DTKQNTTVBBKPII-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 15.89678

PM7_Total_Energy_ev -3714.95275

PM7_Electronic_Energy_ev -27832.09766

PM7_Dipole_Debye 3.72164

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.221

PM7_LUMO_Energy_ev -0.811

PM7_COSMO_Area_square_ang 321.93

PM7_COSMO_Volue_cubic_ang 362.64

PM7_Electron_Affinity_ev 0.811

PM7_Ionization_Energy_ev 8.221

PM7_Energy_Gap_ev 7.41

PM7_Global_Hardness_ev 3.705

PM7_Global_Softness_ev 0.2699055330634278

PM7_Chemical_Potential_ev -4.516

PM7_Electronigativity_ev 4.516

PM7_Back_Donation_Energy_ev -0.92625

PM7_Electrophilicity_ev 2.7522612685560053

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

SMILES c1cc(ccc1Nc2c3c(nn(c3ncc2C(=O)N)C)C)OC

Canonical_SMILES COc1ccc(cc1)Nc1c(cnc2c1c(C)nn2C)C(=O)N

InChI 1/C16H17N5O2/c1-9-13-14(19-10-4-6-11(23-3)7-5-10)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(19-10-4-6-11(23-3)7-5-10)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/E:(4,5)(6,7)/F:m/E:m/rA:40nCCCCCCCCCCCCCCCCNNNNNOOHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;d5;s1d2;d6s7;s3d4;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:-.6446,5.1387,0;-1.5121,3.6362,0;-1.5152,5.6413,0;-2.3827,4.1388,0;;1.736,1.0058,0;0,1.0058,0;-.6475,4.1387,0;.868,1.5137,0;-2.3886,5.1439,0;2.6938,1.3168,0;1.736,-.0013,0;-.8675,1.5033,0;3.0029,2.2678,0;3.0028,-1.2637,0;-4.1207,5.1439,0;.868,-.4979,0;3.2858,.5022,0;2.6938,-.3126,0;-1.732,1.0008,0;.868,3.2637,0;-.8704,2.5033,0;-3.2546,5.6439,0;-.2113,5.3881,0;-1.5114,3.1362,0;-1.5137,6.1413,0;-2.8149,3.8875,0;-.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;-3.8707,4.7109,0;-4.3707,5.5769,0;-4.5537,4.8939,0;-1.7306,.5008,0;-2.1658,1.2495,0;1.301,3.5137,0;

Duplicates CHEMBL107982

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107750-0000107999/CHEMBL107982.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107750-0000107999/CHEMBL107982.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107750-0000107999/CHEMBL107982.sdf

Formula	C₁₆H₁₇N₅O₂
MW	311.34
InChIKey	DTKQNTTVBBKPII-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	15.89678
PM7_Total_Energy_ev	-3714.95275
PM7_Electronic_Energy_ev	-27832.09766
PM7_Dipole_Debye	3.72164
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.221
PM7_LUMO_Energy_ev	-0.811
PM7_COSMO_Area_square_ang	321.93
PM7_COSMO_Volue_cubic_ang	362.64
PM7_Electron_Affinity_ev	0.811
PM7_Ionization_Energy_ev	8.221
PM7_Energy_Gap_ev	7.41
PM7_Global_Hardness_ev	3.705
PM7_Global_Softness_ev	0.2699055330634278
PM7_Chemical_Potential_ev	-4.516
PM7_Electronigativity_ev	4.516
PM7_Back_Donation_Energy_ev	-0.92625
PM7_Electrophilicity_ev	2.7522612685560053
OPENEYE_Name	4-(4-methoxyanilino)-1,3-dimethyl-pyrazolo[3,4-b]pyridine-5-carboxamide
SMILES	c1cc(ccc1Nc2c3c(nn(c3ncc2C(=O)N)C)C)OC
Canonical_SMILES	COc1ccc(cc1)Nc1c(cnc2c1c(C)nn2C)C(=O)N
InChI	1/C16H17N5O2/c1-9-13-14(19-10-4-6-11(23-3)7-5-10)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(19-10-4-6-11(23-3)7-5-10)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/E:(4,5)(6,7)/F:m/E:m/rA:40nCCCCCCCCCCCCCCCCNNNNNOOHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;d5;s1d2;d6s7;s3d4;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:-.6446,5.1387,0;-1.5121,3.6362,0;-1.5152,5.6413,0;-2.3827,4.1388,0;;1.736,1.0058,0;0,1.0058,0;-.6475,4.1387,0;.868,1.5137,0;-2.3886,5.1439,0;2.6938,1.3168,0;1.736,-.0013,0;-.8675,1.5033,0;3.0029,2.2678,0;3.0028,-1.2637,0;-4.1207,5.1439,0;.868,-.4979,0;3.2858,.5022,0;2.6938,-.3126,0;-1.732,1.0008,0;.868,3.2637,0;-.8704,2.5033,0;-3.2546,5.6439,0;-.2113,5.3881,0;-1.5114,3.1362,0;-1.5137,6.1413,0;-2.8149,3.8875,0;-.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;-3.8707,4.7109,0;-4.3707,5.5769,0;-4.5537,4.8939,0;-1.7306,.5008,0;-2.1658,1.2495,0;1.301,3.5137,0;
Duplicates	CHEMBL107982
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107750-0000107999/CHEMBL107982.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107750-0000107999/CHEMBL107982.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107750-0000107999/CHEMBL107982.sdf