CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5195530 (2538261)

Formula C₁₉H₂₆N₂O₂

MW 314.43

InChIKey TUTAJNLKHWVCRZ-UYBDAZJANA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 49

Number_Heavy_Atoms 23

Number_Rings 3

Number_Bonds 51

Rotat_Bonds 6

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 4

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 2.78

logP 3.4153

PSA 49.41

MR 95.2572

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -86.82273

PM7_Total_Energy_ev -3648.96957

PM7_Electronic_Energy_ev -28512.23734

PM7_Dipole_Debye 4.45031

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.291

PM7_LUMO_Energy_ev -0.038

PM7_COSMO_Area_square_ang 352.41

PM7_COSMO_Volue_cubic_ang 398.43

PM7_Electron_Affinity_ev 0.038

PM7_Ionization_Energy_ev 9.291

PM7_Energy_Gap_ev 9.253

PM7_Global_Hardness_ev 4.6265

PM7_Global_Softness_ev 0.21614611477358694

PM7_Chemical_Potential_ev -4.6645

PM7_Electronigativity_ev 4.6645

PM7_Back_Donation_Energy_ev -1.156625

PM7_Electrophilicity_ev 2.3514060574948665

OPENEYE_Name 4-cyclohexyl-~{N}-[2-(2-oxopyrrolidin-1-yl)ethyl]benzamide

SMILES c1cc(ccc1C(=O)NCCN2C(=O)CCC2)C3CCCCC3

Canonical_SMILES O=C1CCCN1CCNC(=O)c1ccc(cc1)C1CCCCC1

InChI 1/C19H26N2O2/c22-18-7-4-13-21(18)14-12-20-19(23)17-10-8-16(9-11-17)15-5-2-1-3-6-15/h8-11,15H,1-7,12-14H2,(H,20,23)/f/h20H

InChI_3D 1S/C19H26N2O2/c22-18-7-4-13-21(18)14-12-20-19(23)17-10-8-16(9-11-17)15-5-2-1-3-6-15/h8-11,15H,1-7,12-14H2,(H,20,23)

AuxInfo 1/1/N:11,12,13,10,14,15,9,3,4,1,2,19,16,18,17,6,5,7,8,21,20,22,23/E:(2,3)(5,6)(8,9)(10,11)/F:m/E:m/rA:49nCCCCCCCCCCCCCCCCCCCNNOOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;s5;s7;s9;;s11;s11;s12;s13;s10;s6s14s15;;s18;s7s16s18;s8s19;d7;d8;s1;s2;s3;s4;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s18;s18;s19;s19;s21;/rC:-1.2404,6.5374,0;.4946,6.5401,0;-1.2419,7.5426,0;.4931,7.5453,0;-.3721,6.0413,0;-.3752,8.0517,0;-.3065,.9518,0;-.3706,5.0413,0;;1.0015,0,0;.9151,11.3412,0;1.2594,10.4023,0;-.0692,11.5181,0;.613,9.6325,0;-.7156,10.7484,0;1.3133,.9518,0;-.3779,9.8017,0;.4993,2.5426,0;.4977,3.5426,0;.5008,1.5426,0;.4962,4.5426,0;-1.2577,1.2604,0;-1.2358,4.5399,0;-1.6726,6.2862,0;.9277,6.2901,0;-1.676,7.7907,0;.9265,7.7947,0;.0518,-.4973,0;-.4893,-.1031,0;1.4904,-.1047,0;.9488,-.4972,0;.9158,11.8412,0;1.4074,11.4282,0;1.6921,10.6529,0;1.581,10.0194,0;-.5018,11.7687,0;.103,11.9875,0;1.0464,9.3832,0;.4436,9.1621,0;-1.1497,10.5003,0;-1.0361,11.1321,0;1.5638,1.3845,0;1.7697,.7476,0;-.8705,9.716,0;.9993,2.5434,0;-.0007,2.5418,0;-.0023,3.5418,0;.9977,3.5434,0;.9288,4.7933,0;

Duplicates CHEMBL5195530

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195500-0005195749/CHEMBL5195530.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195500-0005195749/CHEMBL5195530.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195500-0005195749/CHEMBL5195530.sdf

Formula	C₁₉H₂₆N₂O₂
MW	314.43
InChIKey	TUTAJNLKHWVCRZ-UYBDAZJANA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	49
Number_Heavy_Atoms	23
Number_Rings	3
Number_Bonds	51
Rotat_Bonds	6
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	4
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	2.78
logP	3.4153
PSA	49.41
MR	95.2572
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-86.82273
PM7_Total_Energy_ev	-3648.96957
PM7_Electronic_Energy_ev	-28512.23734
PM7_Dipole_Debye	4.45031
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.291
PM7_LUMO_Energy_ev	-0.038
PM7_COSMO_Area_square_ang	352.41
PM7_COSMO_Volue_cubic_ang	398.43
PM7_Electron_Affinity_ev	0.038
PM7_Ionization_Energy_ev	9.291
PM7_Energy_Gap_ev	9.253
PM7_Global_Hardness_ev	4.6265
PM7_Global_Softness_ev	0.21614611477358694
PM7_Chemical_Potential_ev	-4.6645
PM7_Electronigativity_ev	4.6645
PM7_Back_Donation_Energy_ev	-1.156625
PM7_Electrophilicity_ev	2.3514060574948665
OPENEYE_Name	4-cyclohexyl-~{N}-[2-(2-oxopyrrolidin-1-yl)ethyl]benzamide
SMILES	c1cc(ccc1C(=O)NCCN2C(=O)CCC2)C3CCCCC3
Canonical_SMILES	O=C1CCCN1CCNC(=O)c1ccc(cc1)C1CCCCC1
InChI	1/C19H26N2O2/c22-18-7-4-13-21(18)14-12-20-19(23)17-10-8-16(9-11-17)15-5-2-1-3-6-15/h8-11,15H,1-7,12-14H2,(H,20,23)/f/h20H
InChI_3D	1S/C19H26N2O2/c22-18-7-4-13-21(18)14-12-20-19(23)17-10-8-16(9-11-17)15-5-2-1-3-6-15/h8-11,15H,1-7,12-14H2,(H,20,23)
AuxInfo	1/1/N:11,12,13,10,14,15,9,3,4,1,2,19,16,18,17,6,5,7,8,21,20,22,23/E:(2,3)(5,6)(8,9)(10,11)/F:m/E:m/rA:49nCCCCCCCCCCCCCCCCCCCNNOOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;s5;s7;s9;;s11;s11;s12;s13;s10;s6s14s15;;s18;s7s16s18;s8s19;d7;d8;s1;s2;s3;s4;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s18;s18;s19;s19;s21;/rC:-1.2404,6.5374,0;.4946,6.5401,0;-1.2419,7.5426,0;.4931,7.5453,0;-.3721,6.0413,0;-.3752,8.0517,0;-.3065,.9518,0;-.3706,5.0413,0;;1.0015,0,0;.9151,11.3412,0;1.2594,10.4023,0;-.0692,11.5181,0;.613,9.6325,0;-.7156,10.7484,0;1.3133,.9518,0;-.3779,9.8017,0;.4993,2.5426,0;.4977,3.5426,0;.5008,1.5426,0;.4962,4.5426,0;-1.2577,1.2604,0;-1.2358,4.5399,0;-1.6726,6.2862,0;.9277,6.2901,0;-1.676,7.7907,0;.9265,7.7947,0;.0518,-.4973,0;-.4893,-.1031,0;1.4904,-.1047,0;.9488,-.4972,0;.9158,11.8412,0;1.4074,11.4282,0;1.6921,10.6529,0;1.581,10.0194,0;-.5018,11.7687,0;.103,11.9875,0;1.0464,9.3832,0;.4436,9.1621,0;-1.1497,10.5003,0;-1.0361,11.1321,0;1.5638,1.3845,0;1.7697,.7476,0;-.8705,9.716,0;.9993,2.5434,0;-.0007,2.5418,0;-.0023,3.5418,0;.9977,3.5434,0;.9288,4.7933,0;
Duplicates	CHEMBL5195530
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195500-0005195749/CHEMBL5195530.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195500-0005195749/CHEMBL5195530.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195500-0005195749/CHEMBL5195530.sdf