CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5196779 (2539607)

Formula C₂₃H₂₁N₃O₂

MW 371.44

InChIKey XGLHIXBHHTTZTL-PWIKPTQSNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 49

Number_Heavy_Atoms 28

Number_Rings 4

Number_Bonds 52

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 5

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 3.9

logP 4.8828

PSA 67.01

MR 111.628

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 8.54404

PM7_Total_Energy_ev -4256.96099

PM7_Electronic_Energy_ev -36181.60397

PM7_Dipole_Debye 1.50239

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.77

PM7_LUMO_Energy_ev -0.514

PM7_COSMO_Area_square_ang 366.56

PM7_COSMO_Volue_cubic_ang 460.66

PM7_Electron_Affinity_ev 0.514

PM7_Ionization_Energy_ev 8.77

PM7_Energy_Gap_ev 8.256

PM7_Global_Hardness_ev 4.128

PM7_Global_Softness_ev 0.24224806201550386

PM7_Chemical_Potential_ev -4.642

PM7_Electronigativity_ev 4.642

PM7_Back_Donation_Energy_ev -1.032

PM7_Electrophilicity_ev 2.610000484496124

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

SMILES c1cc(cc(c1)CCC(=O)Nc2cccc(c2)OC)c3cc4cc[nH]c4nc3

Canonical_SMILES COc1cccc(c1)NC(=O)CCc1cccc(c1)c1cnc2c(c1)cc[nH]2

InChI 1/C23H21N3O2/c1-28-21-7-3-6-20(14-21)26-22(27)9-8-16-4-2-5-17(12-16)19-13-18-10-11-24-23(18)25-15-19/h2-7,10-15H,8-9H2,1H3,(H,24,25)(H,26,27)/f/h24,26H

InChI_3D 1S/C23H21N3O2/c1-28-21-7-3-6-20(14-21)26-22(27)9-8-16-4-2-5-17(12-16)19-13-18-10-11-24-23(18)25-15-19/h2-7,10-15H,8-9H2,1H3,(H,24,25)(H,26,27)

AuxInfo 1/1/N:21,1,2,4,3,5,6,22,23,7,12,9,8,10,11,16,14,13,15,17,18,20,19,25,24,26,27,28/F:m/rA:49nCCCCCCCCCCCCCCCCCCCCCCCNNNOOHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;;;;;;d7;s7d8;s3d9;s8d11s14;d4s9;s5d10;d6s10;s13;;;s16;s20s22;s11d19;s12s19;s17s20;d20;s18s21;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s21;s21;s21;s22;s22;s23;s23;s25;s26;/rC:-2.6025,1.4957,0;-.0321,9.0212,0;-1.7328,1.002,0;-2.6068,2.5009,0;-.032,8.0212,0;-.904,9.5213,0;2.6938,1.3168,0;.868,1.5137,0;-.8719,2.5085,0;-1.7672,8.0162,0;;3.2858,.5022,0;1.736,1.0058,0;-.8675,1.5033,0;0,1.0058,0;-1.7416,3.0124,0;-.8952,7.5161,0;-1.776,9.0213,0;1.736,-.0013,0;-1.7547,6.0124,0;-2.6464,10.5188,0;-1.7459,4.0124,0;-1.7503,5.0124,0;.868,-.4979,0;2.6938,-.3126,0;-.8908,6.5161,0;-2.6229,6.5086,0;-2.6435,9.5188,0;-3.034,1.2432,0;.4006,9.2718,0;-1.7306,.502,0;-3.0417,2.7477,0;.4017,7.7724,0;-.904,10.0213,0;2.8483,1.7923,0;.868,2.0137,0;-.4392,2.7591,0;-2.1987,7.7636,0;-.4327,-.2506,0;3.7858,.5022,0;-2.1464,10.5202,0;-3.1464,10.5173,0;-2.6479,11.0188,0;-1.2459,4.0146,0;-2.2459,4.0102,0;-2.2503,5.0102,0;-1.2503,5.0145,0;2.8483,-.7881,0;-.4567,6.268,0;

Duplicates CHEMBL5196779

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196750-0005196999/CHEMBL5196779.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196750-0005196999/CHEMBL5196779.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196750-0005196999/CHEMBL5196779.sdf

Formula	C₂₃H₂₁N₃O₂
MW	371.44
InChIKey	XGLHIXBHHTTZTL-PWIKPTQSNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	49
Number_Heavy_Atoms	28
Number_Rings	4
Number_Bonds	52
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	5
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	3.9
logP	4.8828
PSA	67.01
MR	111.628
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	8.54404
PM7_Total_Energy_ev	-4256.96099
PM7_Electronic_Energy_ev	-36181.60397
PM7_Dipole_Debye	1.50239
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.77
PM7_LUMO_Energy_ev	-0.514
PM7_COSMO_Area_square_ang	366.56
PM7_COSMO_Volue_cubic_ang	460.66
PM7_Electron_Affinity_ev	0.514
PM7_Ionization_Energy_ev	8.77
PM7_Energy_Gap_ev	8.256
PM7_Global_Hardness_ev	4.128
PM7_Global_Softness_ev	0.24224806201550386
PM7_Chemical_Potential_ev	-4.642
PM7_Electronigativity_ev	4.642
PM7_Back_Donation_Energy_ev	-1.032
PM7_Electrophilicity_ev	2.610000484496124
OPENEYE_Name	~{N}-(3-methoxyphenyl)-3-[3-(1~{H}-pyrrolo[2,3-b]pyridin-5-yl)phenyl]propanamide
SMILES	c1cc(cc(c1)CCC(=O)Nc2cccc(c2)OC)c3cc4cc[nH]c4nc3
Canonical_SMILES	COc1cccc(c1)NC(=O)CCc1cccc(c1)c1cnc2c(c1)cc[nH]2
InChI	1/C23H21N3O2/c1-28-21-7-3-6-20(14-21)26-22(27)9-8-16-4-2-5-17(12-16)19-13-18-10-11-24-23(18)25-15-19/h2-7,10-15H,8-9H2,1H3,(H,24,25)(H,26,27)/f/h24,26H
InChI_3D	1S/C23H21N3O2/c1-28-21-7-3-6-20(14-21)26-22(27)9-8-16-4-2-5-17(12-16)19-13-18-10-11-24-23(18)25-15-19/h2-7,10-15H,8-9H2,1H3,(H,24,25)(H,26,27)
AuxInfo	1/1/N:21,1,2,4,3,5,6,22,23,7,12,9,8,10,11,16,14,13,15,17,18,20,19,25,24,26,27,28/F:m/rA:49nCCCCCCCCCCCCCCCCCCCCCCCNNNOOHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;;;;;;d7;s7d8;s3d9;s8d11s14;d4s9;s5d10;d6s10;s13;;;s16;s20s22;s11d19;s12s19;s17s20;d20;s18s21;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s21;s21;s21;s22;s22;s23;s23;s25;s26;/rC:-2.6025,1.4957,0;-.0321,9.0212,0;-1.7328,1.002,0;-2.6068,2.5009,0;-.032,8.0212,0;-.904,9.5213,0;2.6938,1.3168,0;.868,1.5137,0;-.8719,2.5085,0;-1.7672,8.0162,0;;3.2858,.5022,0;1.736,1.0058,0;-.8675,1.5033,0;0,1.0058,0;-1.7416,3.0124,0;-.8952,7.5161,0;-1.776,9.0213,0;1.736,-.0013,0;-1.7547,6.0124,0;-2.6464,10.5188,0;-1.7459,4.0124,0;-1.7503,5.0124,0;.868,-.4979,0;2.6938,-.3126,0;-.8908,6.5161,0;-2.6229,6.5086,0;-2.6435,9.5188,0;-3.034,1.2432,0;.4006,9.2718,0;-1.7306,.502,0;-3.0417,2.7477,0;.4017,7.7724,0;-.904,10.0213,0;2.8483,1.7923,0;.868,2.0137,0;-.4392,2.7591,0;-2.1987,7.7636,0;-.4327,-.2506,0;3.7858,.5022,0;-2.1464,10.5202,0;-3.1464,10.5173,0;-2.6479,11.0188,0;-1.2459,4.0146,0;-2.2459,4.0102,0;-2.2503,5.0102,0;-1.2503,5.0145,0;2.8483,-.7881,0;-.4567,6.268,0;
Duplicates	CHEMBL5196779
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196750-0005196999/CHEMBL5196779.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196750-0005196999/CHEMBL5196779.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196750-0005196999/CHEMBL5196779.sdf