CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL107766 (8304)

Formula C₂₁H₂₅N₅O₂

MW 379.46

InChIKey FRZRUWIPGIOVGV-HQOSXFPVNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 53

Number_Heavy_Atoms 28

Number_Rings 4

Number_Bonds 56

Rotat_Bonds 5

Unbranched_Chain 1

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 3.29

logP 4.604

PSA 95.06

MR 109.808

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -8.27909

PM7_Total_Energy_ev -4437.9324

PM7_Electronic_Energy_ev -39376.43924

PM7_Dipole_Debye 3.25537

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.496

PM7_LUMO_Energy_ev -0.897

PM7_COSMO_Area_square_ang 372.89

PM7_COSMO_Volue_cubic_ang 468.9

PM7_Electron_Affinity_ev 0.897

PM7_Ionization_Energy_ev 8.496

PM7_Energy_Gap_ev 7.599

PM7_Global_Hardness_ev 3.7995

PM7_Global_Softness_ev 0.26319252533228055

PM7_Chemical_Potential_ev -4.6965

PM7_Electronigativity_ev 4.6965

PM7_Back_Donation_Energy_ev -0.949875

PM7_Electrophilicity_ev 2.9026335373075405

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

SMILES c1cc(cc(c1)OC2CCCCC2)Nc3c4c(nn(c4ncc3C(=O)N)C)C

Canonical_SMILES NC(=O)c1cnc2c(c1Nc1cccc(c1)OC1CCCCC1)c(C)nn2C

InChI 1/C21H25N5O2/c1-13-18-19(17(20(22)27)12-23-21(18)26(2)25-13)24-14-7-6-10-16(11-14)28-15-8-4-3-5-9-15/h6-7,10-12,15H,3-5,8-9H2,1-2H3,(H2,22,27)(H,23,24)/f/h24H,22H2

InChI_3D 1S/C21H25N5O2/c1-13-18-19(17(20(22)27)12-23-21(18)26(2)25-13)24-14-7-6-10-16(11-14)28-15-8-4-3-5-9-15/h6-7,10-12,15H,3-5,8-9H2,1-2H3,(H2,22,27)(H,23,24)

AuxInfo 1/1/N:20,21,14,15,16,1,2,17,18,3,4,5,11,8,19,10,7,6,9,13,12,25,22,26,23,24,27,28/E:(4,5)(8,9)/F:m/E:m/rA:53nCCCCCCCCCCCCCCCCCCCCCNNNNNOOHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;;d5;s2d4;d6s7;d3s4;s6;s6;s7;;s14;s14;s15;s16;s17s18;s11;;s5d12;d11;s12s21s23;s13;s8s9;d13;s10s19;s1;s2;s3;s4;s5;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s20;s20;s20;s21;s21;s21;s25;s25;s26;/rC:-1.5129,5.6425,0;-.649,5.1387,0;-2.3841,5.1412,0;-1.5188,3.6374,0;;1.736,1.0058,0;0,1.0058,0;-.6475,4.1387,0;.868,1.5137,0;-2.3915,4.1361,0;2.6938,1.3168,0;1.736,-.0013,0;-.8675,1.5033,0;-6.7522,4.1644,0;-6.1112,3.3968,0;-6.4134,5.1053,0;-5.1214,3.5719,0;-5.4236,5.2803,0;-4.7725,4.5145,0;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;-3.2583,3.6373,0;-1.5114,6.1425,0;-.2156,5.3881,0;-2.816,5.3931,0;-1.5181,3.1374,0;-.4327,-.2506,0;-7.1856,4.4138,0;-7.0738,3.7815,0;-6.5446,3.1474,0;-5.9404,2.9269,0;-6.4141,5.6053,0;-6.906,5.1909,0;-5.1221,3.0719,0;-4.6293,3.4833,0;-4.9917,5.5323,0;-5.5957,5.7498,0;-4.4521,4.8983,0;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 CHEMBL107766

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107750-0000107999/CHEMBL107766.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107750-0000107999/CHEMBL107766.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107750-0000107999/CHEMBL107766.sdf

Formula	C₂₁H₂₅N₅O₂
MW	379.46
InChIKey	FRZRUWIPGIOVGV-HQOSXFPVNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	53
Number_Heavy_Atoms	28
Number_Rings	4
Number_Bonds	56
Rotat_Bonds	5
Unbranched_Chain	1
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	3.29
logP	4.604
PSA	95.06
MR	109.808
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-8.27909
PM7_Total_Energy_ev	-4437.9324
PM7_Electronic_Energy_ev	-39376.43924
PM7_Dipole_Debye	3.25537
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.496
PM7_LUMO_Energy_ev	-0.897
PM7_COSMO_Area_square_ang	372.89
PM7_COSMO_Volue_cubic_ang	468.9
PM7_Electron_Affinity_ev	0.897
PM7_Ionization_Energy_ev	8.496
PM7_Energy_Gap_ev	7.599
PM7_Global_Hardness_ev	3.7995
PM7_Global_Softness_ev	0.26319252533228055
PM7_Chemical_Potential_ev	-4.6965
PM7_Electronigativity_ev	4.6965
PM7_Back_Donation_Energy_ev	-0.949875
PM7_Electrophilicity_ev	2.9026335373075405
OPENEYE_Name	4-[3-(cyclohexoxy)anilino]-1,3-dimethyl-pyrazolo[3,4-b]pyridine-5-carboxamide
SMILES	c1cc(cc(c1)OC2CCCCC2)Nc3c4c(nn(c4ncc3C(=O)N)C)C
Canonical_SMILES	NC(=O)c1cnc2c(c1Nc1cccc(c1)OC1CCCCC1)c(C)nn2C
InChI	1/C21H25N5O2/c1-13-18-19(17(20(22)27)12-23-21(18)26(2)25-13)24-14-7-6-10-16(11-14)28-15-8-4-3-5-9-15/h6-7,10-12,15H,3-5,8-9H2,1-2H3,(H2,22,27)(H,23,24)/f/h24H,22H2
InChI_3D	1S/C21H25N5O2/c1-13-18-19(17(20(22)27)12-23-21(18)26(2)25-13)24-14-7-6-10-16(11-14)28-15-8-4-3-5-9-15/h6-7,10-12,15H,3-5,8-9H2,1-2H3,(H2,22,27)(H,23,24)
AuxInfo	1/1/N:20,21,14,15,16,1,2,17,18,3,4,5,11,8,19,10,7,6,9,13,12,25,22,26,23,24,27,28/E:(4,5)(8,9)/F:m/E:m/rA:53nCCCCCCCCCCCCCCCCCCCCCNNNNNOOHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;;d5;s2d4;d6s7;d3s4;s6;s6;s7;;s14;s14;s15;s16;s17s18;s11;;s5d12;d11;s12s21s23;s13;s8s9;d13;s10s19;s1;s2;s3;s4;s5;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s20;s20;s20;s21;s21;s21;s25;s25;s26;/rC:-1.5129,5.6425,0;-.649,5.1387,0;-2.3841,5.1412,0;-1.5188,3.6374,0;;1.736,1.0058,0;0,1.0058,0;-.6475,4.1387,0;.868,1.5137,0;-2.3915,4.1361,0;2.6938,1.3168,0;1.736,-.0013,0;-.8675,1.5033,0;-6.7522,4.1644,0;-6.1112,3.3968,0;-6.4134,5.1053,0;-5.1214,3.5719,0;-5.4236,5.2803,0;-4.7725,4.5145,0;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;-3.2583,3.6373,0;-1.5114,6.1425,0;-.2156,5.3881,0;-2.816,5.3931,0;-1.5181,3.1374,0;-.4327,-.2506,0;-7.1856,4.4138,0;-7.0738,3.7815,0;-6.5446,3.1474,0;-5.9404,2.9269,0;-6.4141,5.6053,0;-6.906,5.1909,0;-5.1221,3.0719,0;-4.6293,3.4833,0;-4.9917,5.5323,0;-5.5957,5.7498,0;-4.4521,4.8983,0;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	CHEMBL107766
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107750-0000107999/CHEMBL107766.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107750-0000107999/CHEMBL107766.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107750-0000107999/CHEMBL107766.sdf