CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5195496 (2538221)

Formula C₂₂H₁₉N₃O₃

MW 373.41

InChIKey OWFWIXZOWNBPBO-HPRFPMAVNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 47

Number_Heavy_Atoms 28

Number_Rings 4

Number_Bonds 50

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 6

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 3.58

logP 4.5724

PSA 76.24

MR 108.728

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -6.70165

PM7_Total_Energy_ev -4401.58247

PM7_Electronic_Energy_ev -33690.09473

PM7_Dipole_Debye 5.43103

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.844

PM7_LUMO_Energy_ev -0.839

PM7_COSMO_Area_square_ang 395.74

PM7_COSMO_Volue_cubic_ang 438.8

PM7_Electron_Affinity_ev 0.839

PM7_Ionization_Energy_ev 8.844

PM7_Energy_Gap_ev 8.005

PM7_Global_Hardness_ev 4.0025

PM7_Global_Softness_ev 0.24984384759525297

PM7_Chemical_Potential_ev -4.8415

PM7_Electronigativity_ev 4.8415

PM7_Back_Donation_Energy_ev -1.000625

PM7_Electrophilicity_ev 2.928185165521549

OPENEYE_Name 2-methoxy-~{N}-(3-methoxyphenyl)-4-(1~{H}-pyrrolo[2,3-b]pyridin-5-yl)benzamide

SMILES c1cc(cc(c1)OC)NC(=O)c2ccc(cc2OC)c3cc4cc[nH]c4nc3

Canonical_SMILES COc1cc(ccc1C(=O)Nc1cccc(c1)OC)c1cnc2c(c1)cc[nH]2

InChI 1/C22H19N3O3/c1-27-18-5-3-4-17(12-18)25-22(26)19-7-6-14(11-20(19)28-2)16-10-15-8-9-23-21(15)24-13-16/h3-13H,1-2H3,(H,23,24)(H,25,26)/f/h23,25H

InChI_3D 1S/C22H19N3O3/c1-27-18-5-3-4-17(12-18)25-22(26)19-7-6-14(11-20(19)28-2)16-10-15-8-9-23-21(15)24-13-16/h3-13H,1-2H3,(H,23,24)(H,25,26)

AuxInfo 1/1/N:21,22,1,4,5,2,3,6,11,7,8,9,10,13,12,14,16,17,15,18,19,20,24,23,25,26,27,28/F:m/rA:47nCCCCCCCCCCCCCCCCCCCCCCNNNOOOHHHHHHHHHHHHHHHHHHH/rB:;d2;d1;s1;;;;;;d6;s6d7;s2d8;s7d10s13;s3;s4d9;d5s9;s8d15;s12;s15;;;s10d19;s11s19;s16s20;d20;s17s21;s18s22;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s21;s21;s21;s22;s22;s22;s24;s25;/rC:-6.071,4.5033,0;-.8718,2.5033,0;-1.7372,3.0046,0;-5.2036,4.0058,0;-6.071,5.5085,0;2.6938,1.3168,0;.868,1.5137,0;-1.7373,.9994,0;-4.336,5.5085,0;;3.2858,.5022,0;1.736,1.0058,0;-.8675,1.5033,0;0,1.0058,0;-2.607,2.5007,0;-4.336,4.5033,0;-5.2035,6.0162,0;-2.6114,1.4956,0;1.736,-.0013,0;-3.4722,3.002,0;-6.0694,7.5162,0;-3.4753,-.0057,0;.868,-.4979,0;2.6938,-.3126,0;-3.4708,4.002,0;-4.339,2.5033,0;-5.2034,7.0162,0;-3.4767,.9943,0;-6.5037,4.2527,0;-.4392,2.7539,0;-1.7372,3.5046,0;-5.2036,3.5058,0;-6.5047,5.7573,0;2.8483,1.7923,0;.868,2.0137,0;-1.7351,.4994,0;-3.9022,5.7572,0;-.4327,-.2506,0;3.7858,.5022,0;-6.3195,7.0832,0;-5.8194,7.9492,0;-6.5024,7.7663,0;-2.9753,-.005,0;-3.9753,-.0064,0;-3.4745,-.5057,0;2.8483,-.7881,0;-3.0374,4.2513,0;

Duplicates CHEMBL5195496

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195250-0005195499/CHEMBL5195496.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195250-0005195499/CHEMBL5195496.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195250-0005195499/CHEMBL5195496.sdf

Formula	C₂₂H₁₉N₃O₃
MW	373.41
InChIKey	OWFWIXZOWNBPBO-HPRFPMAVNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	47
Number_Heavy_Atoms	28
Number_Rings	4
Number_Bonds	50
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	6
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	3.58
logP	4.5724
PSA	76.24
MR	108.728
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-6.70165
PM7_Total_Energy_ev	-4401.58247
PM7_Electronic_Energy_ev	-33690.09473
PM7_Dipole_Debye	5.43103
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.844
PM7_LUMO_Energy_ev	-0.839
PM7_COSMO_Area_square_ang	395.74
PM7_COSMO_Volue_cubic_ang	438.8
PM7_Electron_Affinity_ev	0.839
PM7_Ionization_Energy_ev	8.844
PM7_Energy_Gap_ev	8.005
PM7_Global_Hardness_ev	4.0025
PM7_Global_Softness_ev	0.24984384759525297
PM7_Chemical_Potential_ev	-4.8415
PM7_Electronigativity_ev	4.8415
PM7_Back_Donation_Energy_ev	-1.000625
PM7_Electrophilicity_ev	2.928185165521549
OPENEYE_Name	2-methoxy-~{N}-(3-methoxyphenyl)-4-(1~{H}-pyrrolo[2,3-b]pyridin-5-yl)benzamide
SMILES	c1cc(cc(c1)OC)NC(=O)c2ccc(cc2OC)c3cc4cc[nH]c4nc3
Canonical_SMILES	COc1cc(ccc1C(=O)Nc1cccc(c1)OC)c1cnc2c(c1)cc[nH]2
InChI	1/C22H19N3O3/c1-27-18-5-3-4-17(12-18)25-22(26)19-7-6-14(11-20(19)28-2)16-10-15-8-9-23-21(15)24-13-16/h3-13H,1-2H3,(H,23,24)(H,25,26)/f/h23,25H
InChI_3D	1S/C22H19N3O3/c1-27-18-5-3-4-17(12-18)25-22(26)19-7-6-14(11-20(19)28-2)16-10-15-8-9-23-21(15)24-13-16/h3-13H,1-2H3,(H,23,24)(H,25,26)
AuxInfo	1/1/N:21,22,1,4,5,2,3,6,11,7,8,9,10,13,12,14,16,17,15,18,19,20,24,23,25,26,27,28/F:m/rA:47nCCCCCCCCCCCCCCCCCCCCCCNNNOOOHHHHHHHHHHHHHHHHHHH/rB:;d2;d1;s1;;;;;;d6;s6d7;s2d8;s7d10s13;s3;s4d9;d5s9;s8d15;s12;s15;;;s10d19;s11s19;s16s20;d20;s17s21;s18s22;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s21;s21;s21;s22;s22;s22;s24;s25;/rC:-6.071,4.5033,0;-.8718,2.5033,0;-1.7372,3.0046,0;-5.2036,4.0058,0;-6.071,5.5085,0;2.6938,1.3168,0;.868,1.5137,0;-1.7373,.9994,0;-4.336,5.5085,0;;3.2858,.5022,0;1.736,1.0058,0;-.8675,1.5033,0;0,1.0058,0;-2.607,2.5007,0;-4.336,4.5033,0;-5.2035,6.0162,0;-2.6114,1.4956,0;1.736,-.0013,0;-3.4722,3.002,0;-6.0694,7.5162,0;-3.4753,-.0057,0;.868,-.4979,0;2.6938,-.3126,0;-3.4708,4.002,0;-4.339,2.5033,0;-5.2034,7.0162,0;-3.4767,.9943,0;-6.5037,4.2527,0;-.4392,2.7539,0;-1.7372,3.5046,0;-5.2036,3.5058,0;-6.5047,5.7573,0;2.8483,1.7923,0;.868,2.0137,0;-1.7351,.4994,0;-3.9022,5.7572,0;-.4327,-.2506,0;3.7858,.5022,0;-6.3195,7.0832,0;-5.8194,7.9492,0;-6.5024,7.7663,0;-2.9753,-.005,0;-3.9753,-.0064,0;-3.4745,-.5057,0;2.8483,-.7881,0;-3.0374,4.2513,0;
Duplicates	CHEMBL5195496
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195250-0005195499/CHEMBL5195496.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195250-0005195499/CHEMBL5195496.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195250-0005195499/CHEMBL5195496.sdf