CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL111381 (12391)

Formula C₁₆H₁₄N₆O

MW 306.33

InChIKey CNTOLDSXODWVGI-VFSNKAIFNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 37

Number_Heavy_Atoms 23

Number_Rings 3

Number_Bonds 39

Rotat_Bonds 3

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 7

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 1.17

logP 2.76418

PSA 109.62

MR 86.1096

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 84.50962

PM7_Total_Energy_ev -3565.05891

PM7_Electronic_Energy_ev -26534.83509

PM7_Dipole_Debye 3.06175

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.84

PM7_LUMO_Energy_ev -1.13

PM7_COSMO_Area_square_ang 316.18

PM7_COSMO_Volue_cubic_ang 358.12

PM7_Electron_Affinity_ev 1.13

PM7_Ionization_Energy_ev 8.84

PM7_Energy_Gap_ev 7.71

PM7_Global_Hardness_ev 3.855

PM7_Global_Softness_ev 0.2594033722438392

PM7_Chemical_Potential_ev -4.985

PM7_Electronigativity_ev 4.985

PM7_Back_Donation_Energy_ev -0.96375

PM7_Electrophilicity_ev 3.2231160830090793

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

SMILES C(#N)c1cccc(c1)Nc2c3c(nn(c3ncc2C(=O)N)C)C

Canonical_SMILES N#Cc1cccc(c1)Nc1c(cnc2c1c(C)nn2C)C(=O)N

InChI 1/C16H14N6O/c1-9-13-14(20-11-5-3-4-10(6-11)7-17)12(15(18)23)8-19-16(13)22(2)21-9/h3-6,8H,1-2H3,(H2,18,23)(H,19,20)/f/h20H,18H2

InChI_3D 1S/C16H14N6O/c1-9-13-14(20-11-5-3-4-10(6-11)7-17)12(15(18)23)8-19-16(13)22(2)21-9/h3-6,8H,1-2H3,(H2,18,23)(H,19,20)

AuxInfo 1/1/N:15,16,2,3,4,5,1,6,12,7,10,9,8,11,14,13,17,21,18,22,19,20,23/F:m/rA:37nCCCCCCCCCCCCCCCCNNNNNNOHHHHHHHHHHHHHH/rB:;d2;s2;;;s1s3d5;;d6;d4s5;d8s9;s8;s8;s9;s12;;t1;s6d13;d12;s13s16s19;s14;s10s11;d14;s2;s3;s4;s5;s6;s15;s15;s15;s16;s16;s16;s21;s21;s22;/rC:-3.2583,3.6451,0;-1.524,5.6464,0;-2.3886,5.1439,0;-.6535,5.1438,0;-1.521,3.6413,0;;-2.3915,4.1439,0;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;-4.125,3.1464,0;.868,-.4979,0;3.2858,.5022,0;2.6938,-.3126,0;-1.732,1.0008,0;.868,3.2637,0;-.8704,2.5033,0;-1.5247,6.1464,0;-2.8216,5.3939,0;-.2212,5.3951,0;-1.5225,3.1413,0;-.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 CHEMBL111381

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111250-0000111499/CHEMBL111381.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111250-0000111499/CHEMBL111381.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111250-0000111499/CHEMBL111381.sdf

Formula	C₁₆H₁₄N₆O
MW	306.33
InChIKey	CNTOLDSXODWVGI-VFSNKAIFNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	37
Number_Heavy_Atoms	23
Number_Rings	3
Number_Bonds	39
Rotat_Bonds	3
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	7
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	1.17
logP	2.76418
PSA	109.62
MR	86.1096
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	84.50962
PM7_Total_Energy_ev	-3565.05891
PM7_Electronic_Energy_ev	-26534.83509
PM7_Dipole_Debye	3.06175
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.84
PM7_LUMO_Energy_ev	-1.13
PM7_COSMO_Area_square_ang	316.18
PM7_COSMO_Volue_cubic_ang	358.12
PM7_Electron_Affinity_ev	1.13
PM7_Ionization_Energy_ev	8.84
PM7_Energy_Gap_ev	7.71
PM7_Global_Hardness_ev	3.855
PM7_Global_Softness_ev	0.2594033722438392
PM7_Chemical_Potential_ev	-4.985
PM7_Electronigativity_ev	4.985
PM7_Back_Donation_Energy_ev	-0.96375
PM7_Electrophilicity_ev	3.2231160830090793
OPENEYE_Name	4-(3-cyanoanilino)-1,3-dimethyl-pyrazolo[3,4-b]pyridine-5-carboxamide
SMILES	C(#N)c1cccc(c1)Nc2c3c(nn(c3ncc2C(=O)N)C)C
Canonical_SMILES	N#Cc1cccc(c1)Nc1c(cnc2c1c(C)nn2C)C(=O)N
InChI	1/C16H14N6O/c1-9-13-14(20-11-5-3-4-10(6-11)7-17)12(15(18)23)8-19-16(13)22(2)21-9/h3-6,8H,1-2H3,(H2,18,23)(H,19,20)/f/h20H,18H2
InChI_3D	1S/C16H14N6O/c1-9-13-14(20-11-5-3-4-10(6-11)7-17)12(15(18)23)8-19-16(13)22(2)21-9/h3-6,8H,1-2H3,(H2,18,23)(H,19,20)
AuxInfo	1/1/N:15,16,2,3,4,5,1,6,12,7,10,9,8,11,14,13,17,21,18,22,19,20,23/F:m/rA:37nCCCCCCCCCCCCCCCCNNNNNNOHHHHHHHHHHHHHH/rB:;d2;s2;;;s1s3d5;;d6;d4s5;d8s9;s8;s8;s9;s12;;t1;s6d13;d12;s13s16s19;s14;s10s11;d14;s2;s3;s4;s5;s6;s15;s15;s15;s16;s16;s16;s21;s21;s22;/rC:-3.2583,3.6451,0;-1.524,5.6464,0;-2.3886,5.1439,0;-.6535,5.1438,0;-1.521,3.6413,0;;-2.3915,4.1439,0;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;-4.125,3.1464,0;.868,-.4979,0;3.2858,.5022,0;2.6938,-.3126,0;-1.732,1.0008,0;.868,3.2637,0;-.8704,2.5033,0;-1.5247,6.1464,0;-2.8216,5.3939,0;-.2212,5.3951,0;-1.5225,3.1413,0;-.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	CHEMBL111381
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111250-0000111499/CHEMBL111381.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111250-0000111499/CHEMBL111381.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111250-0000111499/CHEMBL111381.sdf