CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5195843_s0 (2538579)

Formula C₂₄H₂₆N₄O₃

MW 418.49

InChIKey ZEKOEIRUOLIDDV-LNNLXFCONA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 57

Number_Heavy_Atoms 31

Number_Rings 4

Number_Bonds 60

Rotat_Bonds 7

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 7

HB_Donor 1

HB_Acceptor 4

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 3.52

logP 4.1659

PSA 88.33

MR 122.995

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -27.04145

PM7_Total_Energy_ev -4928.49569

PM7_Electronic_Energy_ev -40410.08373

PM7_Dipole_Debye 7.5979

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.299

PM7_LUMO_Energy_ev -1.132

PM7_COSMO_Area_square_ang 446.69

PM7_COSMO_Volue_cubic_ang 508.22

PM7_Electron_Affinity_ev 1.132

PM7_Ionization_Energy_ev 9.299

PM7_Energy_Gap_ev 8.167

PM7_Global_Hardness_ev 4.0835

PM7_Global_Softness_ev 0.24488796375658137

PM7_Chemical_Potential_ev -5.2155

PM7_Electronigativity_ev 5.2155

PM7_Back_Donation_Energy_ev -1.020875

PM7_Electrophilicity_ev 3.3306526570344066

OPENEYE_Name (3~{R})-1-isobutyl-5-oxo-~{N}-[4-[3-(p-tolyl)-1,2,4-oxadiazol-5-yl]phenyl]pyrrolidine-3-carboxamide

SMILES c1cc(ccc1c2nc(on2)c3ccc(cc3)NC(=O)C4CC(=O)N(C4)CC(C)C)C

Canonical_SMILES CC(CN1C[C@@H](CC1=O)C(=O)Nc1ccc(cc1)c1onc(n1)c1ccc(cc1)C)C

InChI 1/C24H26N4O3/c1-15(2)13-28-14-19(12-21(28)29)23(30)25-20-10-8-18(9-11-20)24-26-22(27-31-24)17-6-4-16(3)5-7-17/h4-11,15,19H,12-14H2,1-3H3,(H,25,30)/f/h25H

InChI_3D 1S/C24H26N4O3/c1-15(2)13-28-14-19(12-21(28)29)23(30)25-20-10-8-18(9-11-20)24-26-22(27-31-24)17-6-4-16(3)5-7-17/h4-11,15,19H,12-14H2,1-3H3,(H,25,30)/t19-/m1/s1

AuxInfo 1/1/N:21,22,20,5,6,1,2,3,4,7,8,17,23,18,24,11,9,10,19,12,15,13,16,14,28,25,26,27,29,30,31/E:(1,2)(4,5)(6,7)(8,9)(10,11)/F:m/E:m/rA:57cCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;d1;s2;d3;s4;s1d2;s3d4;s5d6;s7d8;s9;s10;;;s15;;s16s17s18;s11;;;;s21s22s23;s13d14;d13;s15s18s23;s12s16;d15;d16;s14s26;s1;s2;s3;s4;s5;s6;s7;s8;s17;s17;s18;s18;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s24;s28;/rC:1.5812,-.7035,0;.1763,-1.7216,0;-3.0001,.5888,0;-2.4647,2.2391,0;2.171,-1.5174,0;.7662,-2.5356,0;-3.9563,.899,0;-3.4208,2.5493,0;.5868,-.8097,0;-2.2592,1.2604,0;1.7665,-2.4376,0;-4.1714,1.8809,0;;-1.308,.9518,0;-8.4255,1.6603,0;-5.8655,1.5201,0;-7.6834,2.3305,0;-7.0237,.8488,0;-6.8167,1.8287,0;2.3533,-3.2473,0;-8.163,-1.4871,0;-9.53,-1.8494,0;-8.5253,-.1201,0;-9.0276,-.9848,0;-1.0015,0,0;.3118,.9518,0;-8.0229,.7446,0;-5.1226,2.1895,0;-9.4034,1.8698,0;-5.6572,.542,0;-.5007,1.5426,0;1.7844,-.2467,0;-.3211,-1.7726,0;-2.8953,.0999,0;-2.0927,2.5733,0;2.6682,-1.4643,0;.5609,-2.9915,0;-4.3267,.5632,0;-3.5235,3.0387,0;-7.3894,2.7349,0;-8.0552,2.6648,0;-7.0238,.3488,0;-6.5264,.7968,0;-6.6131,2.2854,0;2.7582,-2.9539,0;1.9485,-3.5407,0;2.6467,-3.6522,0;-7.9118,-1.0548,0;-8.4141,-1.9194,0;-7.7306,-1.7383,0;-9.0976,-2.1006,0;-9.9623,-1.5982,0;-9.7812,-2.2817,0;-8.9576,.1311,0;-8.0929,-.3713,0;-9.4599,-.7336,0;-5.2268,2.6785,0;

Duplicates CHEMBL5195843_s0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195750-0005195999/CHEMBL5195843_s0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195750-0005195999/CHEMBL5195843_s0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195750-0005195999/CHEMBL5195843_s0.sdf

Formula	C₂₄H₂₆N₄O₃
MW	418.49
InChIKey	ZEKOEIRUOLIDDV-LNNLXFCONA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	57
Number_Heavy_Atoms	31
Number_Rings	4
Number_Bonds	60
Rotat_Bonds	7
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	7
HB_Donor	1
HB_Acceptor	4
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	3.52
logP	4.1659
PSA	88.33
MR	122.995
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-27.04145
PM7_Total_Energy_ev	-4928.49569
PM7_Electronic_Energy_ev	-40410.08373
PM7_Dipole_Debye	7.5979
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.299
PM7_LUMO_Energy_ev	-1.132
PM7_COSMO_Area_square_ang	446.69
PM7_COSMO_Volue_cubic_ang	508.22
PM7_Electron_Affinity_ev	1.132
PM7_Ionization_Energy_ev	9.299
PM7_Energy_Gap_ev	8.167
PM7_Global_Hardness_ev	4.0835
PM7_Global_Softness_ev	0.24488796375658137
PM7_Chemical_Potential_ev	-5.2155
PM7_Electronigativity_ev	5.2155
PM7_Back_Donation_Energy_ev	-1.020875
PM7_Electrophilicity_ev	3.3306526570344066
OPENEYE_Name	(3~{R})-1-isobutyl-5-oxo-~{N}-[4-[3-(p-tolyl)-1,2,4-oxadiazol-5-yl]phenyl]pyrrolidine-3-carboxamide
SMILES	c1cc(ccc1c2nc(on2)c3ccc(cc3)NC(=O)C4CC(=O)N(C4)CC(C)C)C
Canonical_SMILES	CC(CN1C[C@@H](CC1=O)C(=O)Nc1ccc(cc1)c1onc(n1)c1ccc(cc1)C)C
InChI	1/C24H26N4O3/c1-15(2)13-28-14-19(12-21(28)29)23(30)25-20-10-8-18(9-11-20)24-26-22(27-31-24)17-6-4-16(3)5-7-17/h4-11,15,19H,12-14H2,1-3H3,(H,25,30)/f/h25H
InChI_3D	1S/C24H26N4O3/c1-15(2)13-28-14-19(12-21(28)29)23(30)25-20-10-8-18(9-11-20)24-26-22(27-31-24)17-6-4-16(3)5-7-17/h4-11,15,19H,12-14H2,1-3H3,(H,25,30)/t19-/m1/s1
AuxInfo	1/1/N:21,22,20,5,6,1,2,3,4,7,8,17,23,18,24,11,9,10,19,12,15,13,16,14,28,25,26,27,29,30,31/E:(1,2)(4,5)(6,7)(8,9)(10,11)/F:m/E:m/rA:57cCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;d1;s2;d3;s4;s1d2;s3d4;s5d6;s7d8;s9;s10;;;s15;;s16s17s18;s11;;;;s21s22s23;s13d14;d13;s15s18s23;s12s16;d15;d16;s14s26;s1;s2;s3;s4;s5;s6;s7;s8;s17;s17;s18;s18;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s24;s28;/rC:1.5812,-.7035,0;.1763,-1.7216,0;-3.0001,.5888,0;-2.4647,2.2391,0;2.171,-1.5174,0;.7662,-2.5356,0;-3.9563,.899,0;-3.4208,2.5493,0;.5868,-.8097,0;-2.2592,1.2604,0;1.7665,-2.4376,0;-4.1714,1.8809,0;;-1.308,.9518,0;-8.4255,1.6603,0;-5.8655,1.5201,0;-7.6834,2.3305,0;-7.0237,.8488,0;-6.8167,1.8287,0;2.3533,-3.2473,0;-8.163,-1.4871,0;-9.53,-1.8494,0;-8.5253,-.1201,0;-9.0276,-.9848,0;-1.0015,0,0;.3118,.9518,0;-8.0229,.7446,0;-5.1226,2.1895,0;-9.4034,1.8698,0;-5.6572,.542,0;-.5007,1.5426,0;1.7844,-.2467,0;-.3211,-1.7726,0;-2.8953,.0999,0;-2.0927,2.5733,0;2.6682,-1.4643,0;.5609,-2.9915,0;-4.3267,.5632,0;-3.5235,3.0387,0;-7.3894,2.7349,0;-8.0552,2.6648,0;-7.0238,.3488,0;-6.5264,.7968,0;-6.6131,2.2854,0;2.7582,-2.9539,0;1.9485,-3.5407,0;2.6467,-3.6522,0;-7.9118,-1.0548,0;-8.4141,-1.9194,0;-7.7306,-1.7383,0;-9.0976,-2.1006,0;-9.9623,-1.5982,0;-9.7812,-2.2817,0;-8.9576,.1311,0;-8.0929,-.3713,0;-9.4599,-.7336,0;-5.2268,2.6785,0;
Duplicates	CHEMBL5195843_s0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195750-0005195999/CHEMBL5195843_s0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195750-0005195999/CHEMBL5195843_s0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195750-0005195999/CHEMBL5195843_s0.sdf