CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5195370 (2538076)

Formula C₁₉H₁₉N₃O

MW 305.38

InChIKey ONHWOAHOVCQWDB-BDGWVKIONA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 42

Number_Heavy_Atoms 23

Number_Rings 4

Number_Bonds 45

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 2.85

logP 3.6895

PSA 57.78

MR 91.4184

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 47.618

PM7_Total_Energy_ev -3442.91549

PM7_Electronic_Energy_ev -26474.13484

PM7_Dipole_Debye 2.77081

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.001

PM7_LUMO_Energy_ev -0.6

PM7_COSMO_Area_square_ang 324.25

PM7_COSMO_Volue_cubic_ang 385.4

PM7_Electron_Affinity_ev 0.6

PM7_Ionization_Energy_ev 9.001

PM7_Energy_Gap_ev 8.401

PM7_Global_Hardness_ev 4.2005

PM7_Global_Softness_ev 0.23806689679800025

PM7_Chemical_Potential_ev -4.8005

PM7_Electronigativity_ev 4.8005

PM7_Back_Donation_Energy_ev -1.050125

PM7_Electrophilicity_ev 2.74310204142364

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

SMILES c1cc(cc(c1)CCNC(=O)C2CC2)c3cc4cc[nH]c4nc3

Canonical_SMILES O=C(C1CC1)NCCc1cccc(c1)c1cnc2c(c1)cc[nH]2

InChI 1/C19H19N3O/c23-19(14-4-5-14)21-8-6-13-2-1-3-15(10-13)17-11-16-7-9-20-18(16)22-12-17/h1-3,7,9-12,14H,4-6,8H2,(H,20,22)(H,21,23)/f/h20-21H

InChI_3D 1S/C19H19N3O/c23-19(14-4-5-14)21-8-6-13-2-1-3-15(10-13)17-11-16-7-9-20-18(16)22-12-17/h1-3,7,9-12,14H,4-6,8H2,(H,20,22)(H,21,23)

AuxInfo 1/1/N:1,3,2,15,16,18,4,19,8,6,5,7,12,17,10,9,11,13,14,21,22,20,23/E:(4,5)/F:m/E:m/rA:42nCCCCCCCCCCCCCCCCCCCNNNOHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;;;d4;s4d5;s2d6;s5d7s10;d3s6;s9;;;s15;s14s15s16;s12;s18;s7d13;s8s13;s14s19;d14;s1;s2;s3;s4;s5;s6;s7;s8;s15;s15;s16;s16;s17;s18;s18;s19;s19;s21;s22;/rC:-2.6025,1.4957,0;-1.7328,1.002,0;-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;-1.7416,3.0124,0;1.736,-.0013,0;-2.6228,6.5086,0;-3.6145,7.6789,0;-2.9753,8.448,0;-2.6272,7.5086,0;-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;-3.034,1.2432,0;-1.7306,.502,0;-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;-4.0486,7.9271,0;-3.7836,7.2084,0;-2.5437,8.7004,0;-3.2987,8.8294,0;-2.1353,7.5979,0;-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 CHEMBL5195370

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195250-0005195499/CHEMBL5195370.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195250-0005195499/CHEMBL5195370.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195250-0005195499/CHEMBL5195370.sdf

Formula	C₁₉H₁₉N₃O
MW	305.38
InChIKey	ONHWOAHOVCQWDB-BDGWVKIONA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	42
Number_Heavy_Atoms	23
Number_Rings	4
Number_Bonds	45
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	2.85
logP	3.6895
PSA	57.78
MR	91.4184
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	47.618
PM7_Total_Energy_ev	-3442.91549
PM7_Electronic_Energy_ev	-26474.13484
PM7_Dipole_Debye	2.77081
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.001
PM7_LUMO_Energy_ev	-0.6
PM7_COSMO_Area_square_ang	324.25
PM7_COSMO_Volue_cubic_ang	385.4
PM7_Electron_Affinity_ev	0.6
PM7_Ionization_Energy_ev	9.001
PM7_Energy_Gap_ev	8.401
PM7_Global_Hardness_ev	4.2005
PM7_Global_Softness_ev	0.23806689679800025
PM7_Chemical_Potential_ev	-4.8005
PM7_Electronigativity_ev	4.8005
PM7_Back_Donation_Energy_ev	-1.050125
PM7_Electrophilicity_ev	2.74310204142364
OPENEYE_Name	~{N}-[2-[3-(1~{H}-pyrrolo[2,3-b]pyridin-5-yl)phenyl]ethyl]cyclopropanecarboxamide
SMILES	c1cc(cc(c1)CCNC(=O)C2CC2)c3cc4cc[nH]c4nc3
Canonical_SMILES	O=C(C1CC1)NCCc1cccc(c1)c1cnc2c(c1)cc[nH]2
InChI	1/C19H19N3O/c23-19(14-4-5-14)21-8-6-13-2-1-3-15(10-13)17-11-16-7-9-20-18(16)22-12-17/h1-3,7,9-12,14H,4-6,8H2,(H,20,22)(H,21,23)/f/h20-21H
InChI_3D	1S/C19H19N3O/c23-19(14-4-5-14)21-8-6-13-2-1-3-15(10-13)17-11-16-7-9-20-18(16)22-12-17/h1-3,7,9-12,14H,4-6,8H2,(H,20,22)(H,21,23)
AuxInfo	1/1/N:1,3,2,15,16,18,4,19,8,6,5,7,12,17,10,9,11,13,14,21,22,20,23/E:(4,5)/F:m/E:m/rA:42nCCCCCCCCCCCCCCCCCCCNNNOHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;;;d4;s4d5;s2d6;s5d7s10;d3s6;s9;;;s15;s14s15s16;s12;s18;s7d13;s8s13;s14s19;d14;s1;s2;s3;s4;s5;s6;s7;s8;s15;s15;s16;s16;s17;s18;s18;s19;s19;s21;s22;/rC:-2.6025,1.4957,0;-1.7328,1.002,0;-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;-1.7416,3.0124,0;1.736,-.0013,0;-2.6228,6.5086,0;-3.6145,7.6789,0;-2.9753,8.448,0;-2.6272,7.5086,0;-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;-3.034,1.2432,0;-1.7306,.502,0;-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;-4.0486,7.9271,0;-3.7836,7.2084,0;-2.5437,8.7004,0;-3.2987,8.8294,0;-2.1353,7.5979,0;-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	CHEMBL5195370
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195250-0005195499/CHEMBL5195370.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195250-0005195499/CHEMBL5195370.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195250-0005195499/CHEMBL5195370.sdf