CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL110984 (11897)

Formula C₁₅H₁₅N₅O

MW 281.32

InChIKey KHBZAHNRQJPBQK-MZSCVVMKNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 36

Number_Heavy_Atoms 21

Number_Rings 3

Number_Bonds 38

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 6

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 1.4

logP 2.8925

PSA 85.83

MR 81.3946

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 56.95999

PM7_Total_Energy_ev -3269.9419

PM7_Electronic_Energy_ev -23910.14697

PM7_Dipole_Debye 4.73615

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.8

PM7_LUMO_Energy_ev -1.06

PM7_COSMO_Area_square_ang 290.34

PM7_COSMO_Volue_cubic_ang 330.68

PM7_Electron_Affinity_ev 1.06

PM7_Ionization_Energy_ev 8.8

PM7_Energy_Gap_ev 7.74

PM7_Global_Hardness_ev 3.87

PM7_Global_Softness_ev 0.25839793281653745

PM7_Chemical_Potential_ev -4.93

PM7_Electronigativity_ev 4.93

PM7_Back_Donation_Energy_ev -0.9675

PM7_Electrophilicity_ev 3.1401679586563307

OPENEYE_Name 4-anilino-1,3-dimethyl-pyrazolo[3,4-b]pyridine-5-carboxamide

SMILES c1ccc(cc1)Nc2c3c(nn(c3ncc2C(=O)N)C)C

Canonical_SMILES NC(=O)c1cnc2c(c1Nc1ccccc1)c(C)nn2C

InChI 1/C15H15N5O/c1-9-12-13(18-10-6-4-3-5-7-10)11(14(16)21)8-17-15(12)20(2)19-9/h3-8H,1-2H3,(H2,16,21)(H,17,18)/f/h18H,16H2

InChI_3D 1S/C15H15N5O/c1-9-12-13(18-10-6-4-3-5-7-10)11(14(16)21)8-17-15(12)20(2)19-9/h3-8H,1-2H3,(H2,16,21)(H,17,18)

AuxInfo 1/1/N:14,15,1,2,3,4,5,6,11,9,8,7,10,13,12,19,16,20,17,18,21/E:(4,5)(6,7)/F:m/E:m/rA:36nCCCCCCCCCCCCCCCNNNNNOHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d6;d4s5;d7s8;s7;s7;s8;s11;;s6d12;d11;s12s15s17;s13;s9s10;d13;s1;s2;s3;s4;s5;s6;s14;s14;s14;s15;s15;s15;s19;s19;s20;/rC:-2.3886,5.1439,0;-2.3915,4.1439,0;-1.524,5.6464,0;-1.521,3.6413,0;-.6535,5.1438,0;;1.736,1.0058,0;0,1.0058,0;-.6475,4.1387,0;.868,1.5137,0;2.6938,1.3168,0;1.736,-.0013,0;-.8675,1.5033,0;3.0029,2.2678,0;3.0028,-1.2637,0;.868,-.4979,0;3.2858,.5022,0;2.6938,-.3126,0;-1.732,1.0008,0;.868,3.2637,0;-.8704,2.5033,0;-2.8216,5.3939,0;-2.8249,3.8945,0;-1.5247,6.1464,0;-1.5224,3.1413,0;-.2212,5.3951,0;-.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;-1.7306,.5008,0;-2.1658,1.2495,0;1.301,3.5137,0;

Duplicates CHEMBL110984

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110750-0000110999/CHEMBL110984.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110750-0000110999/CHEMBL110984.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110750-0000110999/CHEMBL110984.sdf

Formula	C₁₅H₁₅N₅O
MW	281.32
InChIKey	KHBZAHNRQJPBQK-MZSCVVMKNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	36
Number_Heavy_Atoms	21
Number_Rings	3
Number_Bonds	38
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	6
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	1.4
logP	2.8925
PSA	85.83
MR	81.3946
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	56.95999
PM7_Total_Energy_ev	-3269.9419
PM7_Electronic_Energy_ev	-23910.14697
PM7_Dipole_Debye	4.73615
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.8
PM7_LUMO_Energy_ev	-1.06
PM7_COSMO_Area_square_ang	290.34
PM7_COSMO_Volue_cubic_ang	330.68
PM7_Electron_Affinity_ev	1.06
PM7_Ionization_Energy_ev	8.8
PM7_Energy_Gap_ev	7.74
PM7_Global_Hardness_ev	3.87
PM7_Global_Softness_ev	0.25839793281653745
PM7_Chemical_Potential_ev	-4.93
PM7_Electronigativity_ev	4.93
PM7_Back_Donation_Energy_ev	-0.9675
PM7_Electrophilicity_ev	3.1401679586563307
OPENEYE_Name	4-anilino-1,3-dimethyl-pyrazolo[3,4-b]pyridine-5-carboxamide
SMILES	c1ccc(cc1)Nc2c3c(nn(c3ncc2C(=O)N)C)C
Canonical_SMILES	NC(=O)c1cnc2c(c1Nc1ccccc1)c(C)nn2C
InChI	1/C15H15N5O/c1-9-12-13(18-10-6-4-3-5-7-10)11(14(16)21)8-17-15(12)20(2)19-9/h3-8H,1-2H3,(H2,16,21)(H,17,18)/f/h18H,16H2
InChI_3D	1S/C15H15N5O/c1-9-12-13(18-10-6-4-3-5-7-10)11(14(16)21)8-17-15(12)20(2)19-9/h3-8H,1-2H3,(H2,16,21)(H,17,18)
AuxInfo	1/1/N:14,15,1,2,3,4,5,6,11,9,8,7,10,13,12,19,16,20,17,18,21/E:(4,5)(6,7)/F:m/E:m/rA:36nCCCCCCCCCCCCCCCNNNNNOHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d6;d4s5;d7s8;s7;s7;s8;s11;;s6d12;d11;s12s15s17;s13;s9s10;d13;s1;s2;s3;s4;s5;s6;s14;s14;s14;s15;s15;s15;s19;s19;s20;/rC:-2.3886,5.1439,0;-2.3915,4.1439,0;-1.524,5.6464,0;-1.521,3.6413,0;-.6535,5.1438,0;;1.736,1.0058,0;0,1.0058,0;-.6475,4.1387,0;.868,1.5137,0;2.6938,1.3168,0;1.736,-.0013,0;-.8675,1.5033,0;3.0029,2.2678,0;3.0028,-1.2637,0;.868,-.4979,0;3.2858,.5022,0;2.6938,-.3126,0;-1.732,1.0008,0;.868,3.2637,0;-.8704,2.5033,0;-2.8216,5.3939,0;-2.8249,3.8945,0;-1.5247,6.1464,0;-1.5224,3.1413,0;-.2212,5.3951,0;-.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;-1.7306,.5008,0;-2.1658,1.2495,0;1.301,3.5137,0;
Duplicates	CHEMBL110984
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110750-0000110999/CHEMBL110984.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110750-0000110999/CHEMBL110984.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110750-0000110999/CHEMBL110984.sdf