CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5198005_t1 (2540907)

Formula C₂₁H₁₇F₂N₅O₂

MW 409.4

InChIKey VIRDJWGVBOPOKB-XRXRYMQXNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 47

Number_Heavy_Atoms 30

Number_Rings 4

Number_Bonds 50

Rotat_Bonds 7

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 7

HB_Donor 4

HB_Acceptor 4

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 3.04

logP 4.5659

PSA 102.93

MR 108.611

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -46.07119

PM7_Total_Energy_ev -5260.13056

PM7_Electronic_Energy_ev -39984.26158

PM7_Dipole_Debye 3.15031

PM7_Point_Group C1

PM7_HOMO_Energy_ev -7.962

PM7_LUMO_Energy_ev -0.944

PM7_COSMO_Area_square_ang 406.64

PM7_COSMO_Volue_cubic_ang 450.64

PM7_Electron_Affinity_ev 0.944

PM7_Ionization_Energy_ev 7.962

PM7_Energy_Gap_ev 7.018

PM7_Global_Hardness_ev 3.509

PM7_Global_Softness_ev 0.28498147620404674

PM7_Chemical_Potential_ev -4.453

PM7_Electronigativity_ev 4.453

PM7_Back_Donation_Energy_ev -0.87725

PM7_Electrophilicity_ev 2.825478626389285

OPENEYE_Name 6-[[2-(2,6-difluorophenyl)-5-hydroxy-6~{H}-pyrrolo[3,4-b]pyridin-4-yl]amino]-~{N}-ethyl-pyridine-3-carboxamide

SMILES c1cc(c(c(c1)F)c2cc(c3c(n2)c[nH]c3O)Nc4ccc(cn4)C(=O)NCC)F

Canonical_SMILES CCNC(=O)c1ccc(nc1)Nc1cc(nc2c1c(O)[nH]c2)c1c(F)cccc1F

InChI 1/C21H17F2N5O2/c1-2-24-20(29)11-6-7-17(25-9-11)28-15-8-14(18-12(22)4-3-5-13(18)23)27-16-10-26-21(30)19(15)16/h3-10,26,30H,2H2,1H3,(H,24,29)(H,25,28)/f/h24,28H

InChI_3D 1S/C21H17F2N5O2/c1-2-24-20(29)11-6-7-17(25-9-11)28-15-8-14(18-12(22)4-3-5-13(18)23)27-16-10-26-21(30)19(15)16/h3-10,26,30H,2H2,1H3,(H,24,29)(H,25,28)

AuxInfo 1/1/N:20,21,1,3,4,2,5,6,7,19,10,12,13,14,11,15,16,8,9,18,17,29,30,26,22,24,23,25,28,27/E:(4,5)(12,13)(22,23)/F:m/E:m/rA:47nCCCCCCCCCCCCCCCCCCCCCNNNNNOOFFHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;;;;;s2d7;d6s9;s3d8;d4s8;s6s8;s9;s5;d9;s10;d15;;s20;s7d16;d14s15;s17s19;s11s16;s18s21;s17;d18;s12;s13;s1;s2;s3;s4;s5;s6;s7;s19;s20;s20;s20;s21;s21;s24;s25;s26;s27;/rC:-2.5959,-2.5198,0;-.8611,3.5132,0;-1.7263,-3.0135,0;-2.6003,-1.5146,0;.0049,3.0131,0;;-1.733,2.013,0;-.8653,-1.507,0;1.736,0,0;-1.7301,3.0182,0;.868,.5079,0;-.8609,-2.5122,0;-1.735,-1.0031,0;0,-1.0058,0;1.736,-1.0071,0;.002,2.0079,0;2.6938,.311,0;-2.5939,3.522,0;2.6938,-1.3184,0;-5.1897,4.0335,0;-4.3259,3.5296,0;-.867,1.5028,0;.868,-1.5037,0;3.2858,-.5036,0;.868,1.5079,0;-3.4621,3.0258,0;3.0029,1.262,0;-2.5895,4.522,0;.0065,-3.0097,0;-1.7394,-.0031,0;-3.0275,-2.7723,0;-.8596,4.0132,0;-1.7241,-3.5135,0;-3.0351,-1.2677,0;.4383,3.2624,0;-.4337,.2487,0;-2.1675,1.7656,0;2.8483,-1.7939,0;-5.4416,3.6015,0;-4.9378,4.4654,0;-5.6216,4.2854,0;-4.074,3.9616,0;-4.5778,3.0977,0;3.7858,-.5036,0;1.301,1.7579,0;-3.4643,2.5258,0;2.6683,1.6336,0;

Duplicates CHEMBL5198005_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198000-0005198249/CHEMBL5198005_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198000-0005198249/CHEMBL5198005_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198000-0005198249/CHEMBL5198005_t1.sdf

Formula	C₂₁H₁₇F₂N₅O₂
MW	409.4
InChIKey	VIRDJWGVBOPOKB-XRXRYMQXNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	47
Number_Heavy_Atoms	30
Number_Rings	4
Number_Bonds	50
Rotat_Bonds	7
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	7
HB_Donor	4
HB_Acceptor	4
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	3.04
logP	4.5659
PSA	102.93
MR	108.611
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-46.07119
PM7_Total_Energy_ev	-5260.13056
PM7_Electronic_Energy_ev	-39984.26158
PM7_Dipole_Debye	3.15031
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-7.962
PM7_LUMO_Energy_ev	-0.944
PM7_COSMO_Area_square_ang	406.64
PM7_COSMO_Volue_cubic_ang	450.64
PM7_Electron_Affinity_ev	0.944
PM7_Ionization_Energy_ev	7.962
PM7_Energy_Gap_ev	7.018
PM7_Global_Hardness_ev	3.509
PM7_Global_Softness_ev	0.28498147620404674
PM7_Chemical_Potential_ev	-4.453
PM7_Electronigativity_ev	4.453
PM7_Back_Donation_Energy_ev	-0.87725
PM7_Electrophilicity_ev	2.825478626389285
OPENEYE_Name	6-[[2-(2,6-difluorophenyl)-5-hydroxy-6~{H}-pyrrolo[3,4-b]pyridin-4-yl]amino]-~{N}-ethyl-pyridine-3-carboxamide
SMILES	c1cc(c(c(c1)F)c2cc(c3c(n2)c[nH]c3O)Nc4ccc(cn4)C(=O)NCC)F
Canonical_SMILES	CCNC(=O)c1ccc(nc1)Nc1cc(nc2c1c(O)[nH]c2)c1c(F)cccc1F
InChI	1/C21H17F2N5O2/c1-2-24-20(29)11-6-7-17(25-9-11)28-15-8-14(18-12(22)4-3-5-13(18)23)27-16-10-26-21(30)19(15)16/h3-10,26,30H,2H2,1H3,(H,24,29)(H,25,28)/f/h24,28H
InChI_3D	1S/C21H17F2N5O2/c1-2-24-20(29)11-6-7-17(25-9-11)28-15-8-14(18-12(22)4-3-5-13(18)23)27-16-10-26-21(30)19(15)16/h3-10,26,30H,2H2,1H3,(H,24,29)(H,25,28)
AuxInfo	1/1/N:20,21,1,3,4,2,5,6,7,19,10,12,13,14,11,15,16,8,9,18,17,29,30,26,22,24,23,25,28,27/E:(4,5)(12,13)(22,23)/F:m/E:m/rA:47nCCCCCCCCCCCCCCCCCCCCCNNNNNOOFFHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;;;;;s2d7;d6s9;s3d8;d4s8;s6s8;s9;s5;d9;s10;d15;;s20;s7d16;d14s15;s17s19;s11s16;s18s21;s17;d18;s12;s13;s1;s2;s3;s4;s5;s6;s7;s19;s20;s20;s20;s21;s21;s24;s25;s26;s27;/rC:-2.5959,-2.5198,0;-.8611,3.5132,0;-1.7263,-3.0135,0;-2.6003,-1.5146,0;.0049,3.0131,0;;-1.733,2.013,0;-.8653,-1.507,0;1.736,0,0;-1.7301,3.0182,0;.868,.5079,0;-.8609,-2.5122,0;-1.735,-1.0031,0;0,-1.0058,0;1.736,-1.0071,0;.002,2.0079,0;2.6938,.311,0;-2.5939,3.522,0;2.6938,-1.3184,0;-5.1897,4.0335,0;-4.3259,3.5296,0;-.867,1.5028,0;.868,-1.5037,0;3.2858,-.5036,0;.868,1.5079,0;-3.4621,3.0258,0;3.0029,1.262,0;-2.5895,4.522,0;.0065,-3.0097,0;-1.7394,-.0031,0;-3.0275,-2.7723,0;-.8596,4.0132,0;-1.7241,-3.5135,0;-3.0351,-1.2677,0;.4383,3.2624,0;-.4337,.2487,0;-2.1675,1.7656,0;2.8483,-1.7939,0;-5.4416,3.6015,0;-4.9378,4.4654,0;-5.6216,4.2854,0;-4.074,3.9616,0;-4.5778,3.0977,0;3.7858,-.5036,0;1.301,1.7579,0;-3.4643,2.5258,0;2.6683,1.6336,0;
Duplicates	CHEMBL5198005_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198000-0005198249/CHEMBL5198005_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198000-0005198249/CHEMBL5198005_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198000-0005198249/CHEMBL5198005_t1.sdf