CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL105014_t1 (5218)

Formula C₂₁H₁₉N₃O₂

MW 345.4

InChIKey HFJGYMWRWBLILC-MPIMZMORNA-N

Entry_Date 2023-09-01

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 5

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 3.65

logP 4.2564

PSA 59.91

MR 101.355

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 18.45231

PM7_Total_Energy_ev -3983.76015

PM7_Electronic_Energy_ev -32274.56377

PM7_Dipole_Debye 4.25752

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.592

PM7_LUMO_Energy_ev -0.716

PM7_COSMO_Area_square_ang 353.91

PM7_COSMO_Volue_cubic_ang 426.73

PM7_Electron_Affinity_ev 0.716

PM7_Ionization_Energy_ev 8.592

PM7_Energy_Gap_ev 7.876

PM7_Global_Hardness_ev 3.938

PM7_Global_Softness_ev 0.25393600812595224

PM7_Chemical_Potential_ev -4.654

PM7_Electronigativity_ev 4.654

PM7_Back_Donation_Energy_ev -0.9845

PM7_Electrophilicity_ev 2.750090909090909

OPENEYE_Name ethyl 1-(1~{H}-imidazol-5-ylmethyl)-4-(1-naphthyl)pyrrole-3-carboxylate

SMILES c1ccc2c(c1)cccc2c3cn(cc3C(=O)OCC)Cc4cnc[nH]4

Canonical_SMILES CCOC(=O)c1cn(cc1c1cccc2c1cccc2)Cc1cnc[nH]1

InChI 1/C21H19N3O2/c1-2-26-21(25)20-13-24(11-16-10-22-14-23-16)12-19(20)18-9-5-7-15-6-3-4-8-17(15)18/h3-10,12-14H,2,11H2,1H3,(H,22,23)/f/h23H

InChI_3D 1S/C21H19N3O2/c1-2-26-21(25)20-13-24(11-16-10-22-14-23-16)12-19(20)18-9-5-7-15-6-3-4-8-17(15)18/h3-10,12-14H,2,11H2,1H3,(H,22,23)

AuxInfo 1/1/N:19,21,1,2,3,4,6,5,7,10,20,8,9,11,12,17,13,14,15,16,18,23,22,24,25,26/F:m/rA:45nCCCCCCCCCCCCCCCCCCCCCNNNOOHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;s2;d3;s3;;;;;d4s6;d5s12;d7s13;d8s14;d9s15;d10;s16;;s17;s19;s11s17;s10d11;s8s9s20;d18;s18s21;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s19;s19;s19;s20;s20;s21;s21;s22;/rC:-4.0226,-1.0971,0;-3.4282,-.2859,0;-1.2183,-3.149,0;-3.6167,-2.0116,0;-2.428,-.3892,0;-2.2171,-3.0384,0;-.625,-2.3369,0;-.3065,.9518,0;1.3133,.9518,0;1.3077,4.1292,0;-.0045,5.0824,0;-2.6214,-2.1237,0;-2.028,-1.3117,0;-1.0305,-1.4144,0;;1.0015,0,0;.4977,3.5426,0;1.5883,-.8097,0;2.3541,-3.3422,0;.4993,2.5426,0;1.7673,-2.5325,0;-.3142,4.1268,0;.9971,5.0812,0;.5008,1.5426,0;2.583,-.7064,0;1.1805,-1.7228,0;-4.5197,-1.0436,0;-3.6311,.1711,0;-1.0168,-3.6066,0;-3.9123,-2.4148,0;-2.1325,.0142,0;-2.5126,-3.4417,0;-.1279,-2.391,0;-.7821,1.1061,0;1.789,1.1056,0;1.7832,3.9746,0;-.2983,5.4869,0;1.9492,-3.6356,0;2.759,-3.0488,0;2.6475,-3.7471,0;.9993,2.5434,0;-.0007,2.5418,0;2.1721,-2.2391,0;1.3624,-2.8259,0;-.7893,3.971,0;

Duplicates CHEMBL105014_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105000-0000105249/CHEMBL105014_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105000-0000105249/CHEMBL105014_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105000-0000105249/CHEMBL105014_t1.sdf

Formula	C₂₁H₁₉N₃O₂
MW	345.4
InChIKey	HFJGYMWRWBLILC-MPIMZMORNA-N
Entry_Date	2023-09-01
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	5
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	3.65
logP	4.2564
PSA	59.91
MR	101.355
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	18.45231
PM7_Total_Energy_ev	-3983.76015
PM7_Electronic_Energy_ev	-32274.56377
PM7_Dipole_Debye	4.25752
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.592
PM7_LUMO_Energy_ev	-0.716
PM7_COSMO_Area_square_ang	353.91
PM7_COSMO_Volue_cubic_ang	426.73
PM7_Electron_Affinity_ev	0.716
PM7_Ionization_Energy_ev	8.592
PM7_Energy_Gap_ev	7.876
PM7_Global_Hardness_ev	3.938
PM7_Global_Softness_ev	0.25393600812595224
PM7_Chemical_Potential_ev	-4.654
PM7_Electronigativity_ev	4.654
PM7_Back_Donation_Energy_ev	-0.9845
PM7_Electrophilicity_ev	2.750090909090909
OPENEYE_Name	ethyl 1-(1~{H}-imidazol-5-ylmethyl)-4-(1-naphthyl)pyrrole-3-carboxylate
SMILES	c1ccc2c(c1)cccc2c3cn(cc3C(=O)OCC)Cc4cnc[nH]4
Canonical_SMILES	CCOC(=O)c1cn(cc1c1cccc2c1cccc2)Cc1cnc[nH]1
InChI	1/C21H19N3O2/c1-2-26-21(25)20-13-24(11-16-10-22-14-23-16)12-19(20)18-9-5-7-15-6-3-4-8-17(15)18/h3-10,12-14H,2,11H2,1H3,(H,22,23)/f/h23H
InChI_3D	1S/C21H19N3O2/c1-2-26-21(25)20-13-24(11-16-10-22-14-23-16)12-19(20)18-9-5-7-15-6-3-4-8-17(15)18/h3-10,12-14H,2,11H2,1H3,(H,22,23)
AuxInfo	1/1/N:19,21,1,2,3,4,6,5,7,10,20,8,9,11,12,17,13,14,15,16,18,23,22,24,25,26/F:m/rA:45nCCCCCCCCCCCCCCCCCCCCCNNNOOHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;s2;d3;s3;;;;;d4s6;d5s12;d7s13;d8s14;d9s15;d10;s16;;s17;s19;s11s17;s10d11;s8s9s20;d18;s18s21;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s19;s19;s19;s20;s20;s21;s21;s22;/rC:-4.0226,-1.0971,0;-3.4282,-.2859,0;-1.2183,-3.149,0;-3.6167,-2.0116,0;-2.428,-.3892,0;-2.2171,-3.0384,0;-.625,-2.3369,0;-.3065,.9518,0;1.3133,.9518,0;1.3077,4.1292,0;-.0045,5.0824,0;-2.6214,-2.1237,0;-2.028,-1.3117,0;-1.0305,-1.4144,0;;1.0015,0,0;.4977,3.5426,0;1.5883,-.8097,0;2.3541,-3.3422,0;.4993,2.5426,0;1.7673,-2.5325,0;-.3142,4.1268,0;.9971,5.0812,0;.5008,1.5426,0;2.583,-.7064,0;1.1805,-1.7228,0;-4.5197,-1.0436,0;-3.6311,.1711,0;-1.0168,-3.6066,0;-3.9123,-2.4148,0;-2.1325,.0142,0;-2.5126,-3.4417,0;-.1279,-2.391,0;-.7821,1.1061,0;1.789,1.1056,0;1.7832,3.9746,0;-.2983,5.4869,0;1.9492,-3.6356,0;2.759,-3.0488,0;2.6475,-3.7471,0;.9993,2.5434,0;-.0007,2.5418,0;2.1721,-2.2391,0;1.3624,-2.8259,0;-.7893,3.971,0;
Duplicates	CHEMBL105014_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105000-0000105249/CHEMBL105014_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105000-0000105249/CHEMBL105014_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105000-0000105249/CHEMBL105014_t1.sdf