CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5199838 (2542834)

Formula C₂₂H₁₉N₃O

MW 341.41

InChIKey IZXOGJYHCKXXRF-DVIAZDKANA-N

Entry_Date 2023-10-01

Net_Charge 0

Number_Atoms 45

Number_Heavy_Atoms 26

Number_Rings 4

Number_Bonds 48

Rotat_Bonds 6

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 4

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 4.01

logP 4.5933

PSA 57.78

MR 103.82

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 55.09247

PM7_Total_Energy_ev -3811.77529

PM7_Electronic_Energy_ev -31077.97954

PM7_Dipole_Debye 3.64536

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.958

PM7_LUMO_Energy_ev -0.551

PM7_COSMO_Area_square_ang 347.25

PM7_COSMO_Volue_cubic_ang 426.3

PM7_Electron_Affinity_ev 0.551

PM7_Ionization_Energy_ev 8.958

PM7_Energy_Gap_ev 8.407

PM7_Global_Hardness_ev 4.2035

PM7_Global_Softness_ev 0.23789699060306888

PM7_Chemical_Potential_ev -4.7545

PM7_Electronigativity_ev 4.7545

PM7_Back_Donation_Energy_ev -1.050875

PM7_Electrophilicity_ev 2.688862882122041

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

SMILES c1ccc(cc1)C(=O)NCCc2cccc(c2)c3cc4cc[nH]c4nc3

Canonical_SMILES O=C(c1ccccc1)NCCc1cccc(c1)c1cnc2c(c1)cc[nH]2

InChI 1/C22H19N3O/c26-22(17-6-2-1-3-7-17)24-11-9-16-5-4-8-18(13-16)20-14-19-10-12-23-21(19)25-15-20/h1-8,10,12-15H,9,11H2,(H,23,25)(H,24,26)/f/h23-24H

InChI_3D 1S/C22H19N3O/c26-22(17-6-2-1-3-7-17)24-11-9-16-5-4-8-18(13-16)20-14-19-10-12-23-21(19)25-15-20/h1-8,10,12-15H,9,11H2,(H,23,25)(H,24,26)

AuxInfo 1/1/N:1,2,3,4,8,6,7,5,21,9,22,13,11,10,12,18,17,15,14,16,19,20,24,25,23,26/E:(2,3)(6,7)/F:m/E:m/rA:45nCCCCCCCCCCCCCCCCCCCCCCNNNOHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;d4;s2;d3;s4;;;;;d9;s9d10;s5d11;s10d12s15;d6s7;d8s11;s14;s17;s18;s21;s12d19;s13s19;s20s22;d20;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s21;s21;s22;s22;s24;s25;/rC:-2.636,9.5189,0;-1.7663,9.0252,0;-3.5013,9.0177,0;-2.6025,1.4957,0;-1.7328,1.002,0;-1.7619,8.02,0;-3.4969,8.0125,0;-2.6068,2.5009,0;2.6938,1.3168,0;.868,1.5137,0;-.8719,2.5085,0;;3.2858,.5022,0;1.736,1.0058,0;-.8675,1.5033,0;0,1.0058,0;-2.6272,7.5086,0;-1.7416,3.0124,0;1.736,-.0013,0;-2.6228,6.5086,0;-1.7459,4.0124,0;-1.7503,5.0124,0;.868,-.4979,0;2.6938,-.3126,0;-1.7547,6.0124,0;-3.4867,6.0048,0;-2.6382,10.0189,0;-1.3348,9.2777,0;-3.935,9.2664,0;-3.034,1.2432,0;-1.7306,.502,0;-1.3271,7.7732,0;-3.9296,7.7619,0;-3.0417,2.7477,0;2.8483,1.7923,0;.868,2.0137,0;-.4392,2.7591,0;-.4327,-.2506,0;3.7858,.5022,0;-2.2459,4.0102,0;-1.2459,4.0146,0;-2.2503,5.0102,0;-1.2503,5.0145,0;2.8483,-.7881,0;-1.3227,6.2642,0;

Duplicates CHEMBL5199838

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199838.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199838.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199838.sdf

Formula	C₂₂H₁₉N₃O
MW	341.41
InChIKey	IZXOGJYHCKXXRF-DVIAZDKANA-N
Entry_Date	2023-10-01
Net_Charge	0
Number_Atoms	45
Number_Heavy_Atoms	26
Number_Rings	4
Number_Bonds	48
Rotat_Bonds	6
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	4
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	4.01
logP	4.5933
PSA	57.78
MR	103.82
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	55.09247
PM7_Total_Energy_ev	-3811.77529
PM7_Electronic_Energy_ev	-31077.97954
PM7_Dipole_Debye	3.64536
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.958
PM7_LUMO_Energy_ev	-0.551
PM7_COSMO_Area_square_ang	347.25
PM7_COSMO_Volue_cubic_ang	426.3
PM7_Electron_Affinity_ev	0.551
PM7_Ionization_Energy_ev	8.958
PM7_Energy_Gap_ev	8.407
PM7_Global_Hardness_ev	4.2035
PM7_Global_Softness_ev	0.23789699060306888
PM7_Chemical_Potential_ev	-4.7545
PM7_Electronigativity_ev	4.7545
PM7_Back_Donation_Energy_ev	-1.050875
PM7_Electrophilicity_ev	2.688862882122041
OPENEYE_Name	~{N}-[2-[3-(1~{H}-pyrrolo[2,3-b]pyridin-5-yl)phenyl]ethyl]benzamide
SMILES	c1ccc(cc1)C(=O)NCCc2cccc(c2)c3cc4cc[nH]c4nc3
Canonical_SMILES	O=C(c1ccccc1)NCCc1cccc(c1)c1cnc2c(c1)cc[nH]2
InChI	1/C22H19N3O/c26-22(17-6-2-1-3-7-17)24-11-9-16-5-4-8-18(13-16)20-14-19-10-12-23-21(19)25-15-20/h1-8,10,12-15H,9,11H2,(H,23,25)(H,24,26)/f/h23-24H
InChI_3D	1S/C22H19N3O/c26-22(17-6-2-1-3-7-17)24-11-9-16-5-4-8-18(13-16)20-14-19-10-12-23-21(19)25-15-20/h1-8,10,12-15H,9,11H2,(H,23,25)(H,24,26)
AuxInfo	1/1/N:1,2,3,4,8,6,7,5,21,9,22,13,11,10,12,18,17,15,14,16,19,20,24,25,23,26/E:(2,3)(6,7)/F:m/E:m/rA:45nCCCCCCCCCCCCCCCCCCCCCCNNNOHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;d4;s2;d3;s4;;;;;d9;s9d10;s5d11;s10d12s15;d6s7;d8s11;s14;s17;s18;s21;s12d19;s13s19;s20s22;d20;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s21;s21;s22;s22;s24;s25;/rC:-2.636,9.5189,0;-1.7663,9.0252,0;-3.5013,9.0177,0;-2.6025,1.4957,0;-1.7328,1.002,0;-1.7619,8.02,0;-3.4969,8.0125,0;-2.6068,2.5009,0;2.6938,1.3168,0;.868,1.5137,0;-.8719,2.5085,0;;3.2858,.5022,0;1.736,1.0058,0;-.8675,1.5033,0;0,1.0058,0;-2.6272,7.5086,0;-1.7416,3.0124,0;1.736,-.0013,0;-2.6228,6.5086,0;-1.7459,4.0124,0;-1.7503,5.0124,0;.868,-.4979,0;2.6938,-.3126,0;-1.7547,6.0124,0;-3.4867,6.0048,0;-2.6382,10.0189,0;-1.3348,9.2777,0;-3.935,9.2664,0;-3.034,1.2432,0;-1.7306,.502,0;-1.3271,7.7732,0;-3.9296,7.7619,0;-3.0417,2.7477,0;2.8483,1.7923,0;.868,2.0137,0;-.4392,2.7591,0;-.4327,-.2506,0;3.7858,.5022,0;-2.2459,4.0102,0;-1.2459,4.0146,0;-2.2503,5.0102,0;-1.2503,5.0145,0;2.8483,-.7881,0;-1.3227,6.2642,0;
Duplicates	CHEMBL5199838
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199838.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199838.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199838.sdf