CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL107851_s0_t0 (8400)

Formula C₂₄H₂₆ClNO₄

MW 427.93

InChIKey GXUJLMNKFCZNDT-HXTKINSTNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 56

Number_Heavy_Atoms 30

Number_Rings 3

Number_Bonds 58

Rotat_Bonds 9

Unbranched_Chain 3

Chiral_Centers 2

ONatoms 5

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 4.65

logP 4.957

PSA 75.63

MR 117.091

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -128.96778

PM7_Total_Energy_ev -4932.84724

PM7_Electronic_Energy_ev -45698.3691

PM7_Dipole_Debye 3.65609

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.32

PM7_LUMO_Energy_ev -0.34

PM7_COSMO_Area_square_ang 391.16

PM7_COSMO_Volue_cubic_ang 529

PM7_Electron_Affinity_ev 0.34

PM7_Ionization_Energy_ev 9.32

PM7_Energy_Gap_ev 8.98

PM7_Global_Hardness_ev 4.49

PM7_Global_Softness_ev 0.22271714922049

PM7_Chemical_Potential_ev -4.83

PM7_Electronigativity_ev 4.83

PM7_Back_Donation_Energy_ev -1.1225

PM7_Electrophilicity_ev 2.597873051224944

OPENEYE_Name (2~{S})-~{N}-[2-(4-chlorophenyl)ethyl]-5-hydroxy-2-isopropyl-3-oxo-4-[(1~{R})-1-phenylethyl]furan-2-carboxamide

SMILES c1ccc(cc1)C(C2=C(OC(C2=O)(C(=O)NCCc3ccc(cc3)Cl)C(C)C)O)C

Canonical_SMILES Clc1ccc(cc1)CCNC(=O)[C@]1(OC(=C(C1=O)[C@@H](c1ccccc1)C)O)C(C)C

InChI 1/C24H26ClNO4/c1-15(2)24(23(29)26-14-13-17-9-11-19(25)12-10-17)21(27)20(22(28)30-24)16(3)18-7-5-4-6-8-18/h4-12,15-16,28H,13-14H2,1-3H3,(H,26,29)/f/h26H

InChI_3D 1S/C24H26ClNO4/c1-15(2)24(23(29)26-14-13-17-9-11-19(25)12-10-17)21(27)20(22(28)30-24)16(3)18-7-5-4-6-8-18/h4-12,15-16,28H,13-14H2,1-3H3,(H,26,29)/t16-,24+/m1/s1

AuxInfo 1/1/N:19,20,18,1,2,3,4,5,6,7,8,9,21,22,24,23,10,11,12,13,15,14,16,17,30,25,26,29,27,28/E:(1,2)(5,6)(7,8)(9,10)(11,12)/F:m/E:m/rA:56cCCCCCCCCCCCCCCCCCCCCCCCCNOOOOClHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d6;s7;s6d7;d4s5;s8d9;;d13;s13;;s15s16;;;;s10;s21;s11s13s18;s17s19s20;s16s22;d15;d16;s14s17;s14;s12;s1;s2;s3;s4;s5;s6;s7;s8;s9;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s22;s22;s23;s24;s25;s29;/rC:-2.8031,-3.8476,0;-3.2113,-2.9346,0;-1.809,-3.9563,0;-2.6194,-2.1222,0;-1.2171,-3.1438,0;7.2677,.1874,0;6.5592,-1.3964,0;8.1853,-.2231,0;7.4768,-1.8068,0;6.4593,-.4014,0;-1.6193,-2.2227,0;8.2945,-1.2223,0;;-.3065,.9518,0;1.0015,0,0;2.9108,.2372,0;1.3133,.9518,0;-1.3971,-.2194,0;1.3244,2.9673,0;2.6908,3.3319,0;5.5465,.007,0;4.6336,.4153,0;-.5888,-.8082,0;2.1899,2.4664,0;3.7208,.8236,0;1.5883,-.8097,0;3.0136,-.7575,0;.5008,1.5426,0;-1.2577,1.2604,0;9.2073,-1.6306,0;-3.0976,-4.2517,0;-3.7086,-2.8824,0;-1.6069,-4.4136,0;-2.8236,-1.6658,0;-.7201,-3.1982,0;7.2156,.6847,0;6.1538,-1.689,0;8.5894,.0713,0;7.5267,-2.3043,0;-1.6915,-.6235,0;-1.1027,.1847,0;-1.8012,.075,0;1.074,2.5346,0;1.5749,3.4001,0;.8917,3.2178,0;2.2581,3.5824,0;3.1236,3.0814,0;2.9413,3.7647,0;5.3423,-.4495,0;5.7506,.4634,0;4.4295,-.0411,0;4.8378,.8717,0;-.1847,-1.1027,0;2.6227,2.216,0;3.6694,1.321,0;-1.3618,1.7495,0;

Duplicates CHEMBL107851_s0_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107750-0000107999/CHEMBL107851_s0_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107750-0000107999/CHEMBL107851_s0_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107750-0000107999/CHEMBL107851_s0_t0.sdf

Formula	C₂₄H₂₆ClNO₄
MW	427.93
InChIKey	GXUJLMNKFCZNDT-HXTKINSTNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	56
Number_Heavy_Atoms	30
Number_Rings	3
Number_Bonds	58
Rotat_Bonds	9
Unbranched_Chain	3
Chiral_Centers	2
ONatoms	5
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	4.65
logP	4.957
PSA	75.63
MR	117.091
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-128.96778
PM7_Total_Energy_ev	-4932.84724
PM7_Electronic_Energy_ev	-45698.3691
PM7_Dipole_Debye	3.65609
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.32
PM7_LUMO_Energy_ev	-0.34
PM7_COSMO_Area_square_ang	391.16
PM7_COSMO_Volue_cubic_ang	529
PM7_Electron_Affinity_ev	0.34
PM7_Ionization_Energy_ev	9.32
PM7_Energy_Gap_ev	8.98
PM7_Global_Hardness_ev	4.49
PM7_Global_Softness_ev	0.22271714922049
PM7_Chemical_Potential_ev	-4.83
PM7_Electronigativity_ev	4.83
PM7_Back_Donation_Energy_ev	-1.1225
PM7_Electrophilicity_ev	2.597873051224944
OPENEYE_Name	(2~{S})-~{N}-[2-(4-chlorophenyl)ethyl]-5-hydroxy-2-isopropyl-3-oxo-4-[(1~{R})-1-phenylethyl]furan-2-carboxamide
SMILES	c1ccc(cc1)C(C2=C(OC(C2=O)(C(=O)NCCc3ccc(cc3)Cl)C(C)C)O)C
Canonical_SMILES	Clc1ccc(cc1)CCNC(=O)[C@]1(OC(=C(C1=O)[C@@H](c1ccccc1)C)O)C(C)C
InChI	1/C24H26ClNO4/c1-15(2)24(23(29)26-14-13-17-9-11-19(25)12-10-17)21(27)20(22(28)30-24)16(3)18-7-5-4-6-8-18/h4-12,15-16,28H,13-14H2,1-3H3,(H,26,29)/f/h26H
InChI_3D	1S/C24H26ClNO4/c1-15(2)24(23(29)26-14-13-17-9-11-19(25)12-10-17)21(27)20(22(28)30-24)16(3)18-7-5-4-6-8-18/h4-12,15-16,28H,13-14H2,1-3H3,(H,26,29)/t16-,24+/m1/s1
AuxInfo	1/1/N:19,20,18,1,2,3,4,5,6,7,8,9,21,22,24,23,10,11,12,13,15,14,16,17,30,25,26,29,27,28/E:(1,2)(5,6)(7,8)(9,10)(11,12)/F:m/E:m/rA:56cCCCCCCCCCCCCCCCCCCCCCCCCNOOOOClHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d6;s7;s6d7;d4s5;s8d9;;d13;s13;;s15s16;;;;s10;s21;s11s13s18;s17s19s20;s16s22;d15;d16;s14s17;s14;s12;s1;s2;s3;s4;s5;s6;s7;s8;s9;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s22;s22;s23;s24;s25;s29;/rC:-2.8031,-3.8476,0;-3.2113,-2.9346,0;-1.809,-3.9563,0;-2.6194,-2.1222,0;-1.2171,-3.1438,0;7.2677,.1874,0;6.5592,-1.3964,0;8.1853,-.2231,0;7.4768,-1.8068,0;6.4593,-.4014,0;-1.6193,-2.2227,0;8.2945,-1.2223,0;;-.3065,.9518,0;1.0015,0,0;2.9108,.2372,0;1.3133,.9518,0;-1.3971,-.2194,0;1.3244,2.9673,0;2.6908,3.3319,0;5.5465,.007,0;4.6336,.4153,0;-.5888,-.8082,0;2.1899,2.4664,0;3.7208,.8236,0;1.5883,-.8097,0;3.0136,-.7575,0;.5008,1.5426,0;-1.2577,1.2604,0;9.2073,-1.6306,0;-3.0976,-4.2517,0;-3.7086,-2.8824,0;-1.6069,-4.4136,0;-2.8236,-1.6658,0;-.7201,-3.1982,0;7.2156,.6847,0;6.1538,-1.689,0;8.5894,.0713,0;7.5267,-2.3043,0;-1.6915,-.6235,0;-1.1027,.1847,0;-1.8012,.075,0;1.074,2.5346,0;1.5749,3.4001,0;.8917,3.2178,0;2.2581,3.5824,0;3.1236,3.0814,0;2.9413,3.7647,0;5.3423,-.4495,0;5.7506,.4634,0;4.4295,-.0411,0;4.8378,.8717,0;-.1847,-1.1027,0;2.6227,2.216,0;3.6694,1.321,0;-1.3618,1.7495,0;
Duplicates	CHEMBL107851_s0_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107750-0000107999/CHEMBL107851_s0_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107750-0000107999/CHEMBL107851_s0_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107750-0000107999/CHEMBL107851_s0_t0.sdf