CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL110556 (11415)

Formula C₂₆H₃₂ClNO₅

MW 474

InChIKey PGFNVEKUUJDVHX-LBOYIXSDNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 65

Number_Heavy_Atoms 33

Number_Rings 3

Number_Bonds 67

Rotat_Bonds 12

Unbranched_Chain 7

Chiral_Centers 0

ONatoms 6

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 6

Lipinski_Violations 1

XLogP3 0

XLogP 5.96

logP 6.381

PSA 73.86

MR 131.038

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -190.59047

PM7_Total_Energy_ev -5555.12942

PM7_Electronic_Energy_ev -53409.72622

PM7_Dipole_Debye 2.07338

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.673

PM7_LUMO_Energy_ev -0.781

PM7_COSMO_Area_square_ang 447.35

PM7_COSMO_Volue_cubic_ang 592.32

PM7_Electron_Affinity_ev 0.781

PM7_Ionization_Energy_ev 8.673

PM7_Energy_Gap_ev 7.892

PM7_Global_Hardness_ev 3.946

PM7_Global_Softness_ev 0.25342118601115055

PM7_Chemical_Potential_ev -4.727

PM7_Electronigativity_ev 4.727

PM7_Back_Donation_Energy_ev -0.9865

PM7_Electrophilicity_ev 2.8312885200202738

OPENEYE_Name 8-(4-chlorophenoxy)-~{N}-(6-methoxy-4-oxo-chroman-5-yl)-2,2-dimethyl-octanamide

SMILES c1cc(c(c2c1OCCC2=O)NC(=O)C(C)(C)CCCCCCOc3ccc(cc3)Cl)OC

Canonical_SMILES COc1ccc2c(c1NC(=O)C(CCCCCCOc1ccc(cc1)Cl)(C)C)C(=O)CCO2

InChI 1/C26H32ClNO5/c1-26(2,15-6-4-5-7-16-32-19-10-8-18(27)9-11-19)25(30)28-24-22(31-3)13-12-21-23(24)20(29)14-17-33-21/h8-13H,4-7,14-17H2,1-3H3,(H,28,30)/f/h28H

InChI_3D 1S/C26H32ClNO5/c1-26(2,15-6-4-5-7-16-32-19-10-8-18(27)9-11-19)25(30)28-24-22(31-3)13-12-21-23(24)20(29)14-17-33-21/h8-13H,4-7,14-17H2,1-3H3,(H,28,30)

AuxInfo 1/1/N:17,18,19,20,21,22,23,5,6,3,4,1,2,15,24,25,16,12,10,13,9,11,7,8,14,26,33,27,28,29,31,32,30/E:(1,2)(8,9)(10,11)/F:m/E:m/rA:65nCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOOClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;d3;s4;;s7;s1d7;s3d4;s2d8;s5d6;s7;;s13;s15;;;;;s20;s20;s21;s22;s23;s14s17s18s24;s8s14;d13;d14;s9s16;s11s19;s10s25;s12;s1;s2;s3;s4;s5;s6;s15;s15;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s27;/rC:.868,1.5138,0;0,1.0057,0;-.8669,-11.4969,0;-1.7336,-9.9939,0;-1.7377,-11.9991,0;-2.6044,-10.4961,0;1.736,-.0012,0;.868,-.4978,0;1.7374,1.0057,0;-.8693,-10.4969,0;;-2.6108,-11.5012,0;2.6026,-.5032,0;.0012,-1.9973,0;3.4761,-.0036,0;3.4774,1.0034,0;1.0007,-2.9979,0;-.9993,-2.9968,0;-1.732,-.0025,0;-.0009,-5.9973,0;-.0014,-6.9973,0;-.0004,-4.9973,0;-.0019,-7.9973,0;.0002,-3.9973,0;-.0025,-8.9973,0;.0007,-2.9973,0;.8675,-1.4978,0;2.5998,-1.5032,0;-.8646,-1.4969,0;2.6052,1.5109,0;-.8653,-.5013,0;-.003,-9.9973,0;-3.4771,-12.0007,0;.8678,2.0138,0;-.4338,1.2544,0;-.4336,-11.7465,0;-1.7326,-9.4939,0;-1.7365,-12.4991,0;-3.0365,-10.2446,0;3.9687,.0821,0;3.6456,-.474,0;3.6497,1.4728,0;3.9696,.9156,0;1.0009,-2.4979,0;1.0004,-3.4979,0;1.5007,-2.9981,0;-.9996,-3.4968,0;-.9991,-2.4968,0;-1.4993,-2.9966,0;-1.9814,-.4359,0;-2.1654,.2469,0;-1.4827,.4309,0;-.5009,-5.9971,0;.4991,-5.9976,0;.4986,-6.9976,0;-.5014,-6.9971,0;-.5004,-4.9971,0;.4996,-4.9976,0;.4981,-7.9976,0;-.5019,-7.9971,0;-.4998,-3.9971,0;.5002,-3.9976,0;.4975,-8.9976,0;-.5025,-8.9971,0;1.3004,-1.748,0;

Duplicates CHEMBL110556

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110500-0000110749/CHEMBL110556.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110500-0000110749/CHEMBL110556.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110500-0000110749/CHEMBL110556.sdf

Formula	C₂₆H₃₂ClNO₅
MW	474
InChIKey	PGFNVEKUUJDVHX-LBOYIXSDNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	65
Number_Heavy_Atoms	33
Number_Rings	3
Number_Bonds	67
Rotat_Bonds	12
Unbranched_Chain	7
Chiral_Centers	0
ONatoms	6
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	6
Lipinski_Violations	1
XLogP3	0
XLogP	5.96
logP	6.381
PSA	73.86
MR	131.038
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-190.59047
PM7_Total_Energy_ev	-5555.12942
PM7_Electronic_Energy_ev	-53409.72622
PM7_Dipole_Debye	2.07338
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.673
PM7_LUMO_Energy_ev	-0.781
PM7_COSMO_Area_square_ang	447.35
PM7_COSMO_Volue_cubic_ang	592.32
PM7_Electron_Affinity_ev	0.781
PM7_Ionization_Energy_ev	8.673
PM7_Energy_Gap_ev	7.892
PM7_Global_Hardness_ev	3.946
PM7_Global_Softness_ev	0.25342118601115055
PM7_Chemical_Potential_ev	-4.727
PM7_Electronigativity_ev	4.727
PM7_Back_Donation_Energy_ev	-0.9865
PM7_Electrophilicity_ev	2.8312885200202738
OPENEYE_Name	8-(4-chlorophenoxy)-~{N}-(6-methoxy-4-oxo-chroman-5-yl)-2,2-dimethyl-octanamide
SMILES	c1cc(c(c2c1OCCC2=O)NC(=O)C(C)(C)CCCCCCOc3ccc(cc3)Cl)OC
Canonical_SMILES	COc1ccc2c(c1NC(=O)C(CCCCCCOc1ccc(cc1)Cl)(C)C)C(=O)CCO2
InChI	1/C26H32ClNO5/c1-26(2,15-6-4-5-7-16-32-19-10-8-18(27)9-11-19)25(30)28-24-22(31-3)13-12-21-23(24)20(29)14-17-33-21/h8-13H,4-7,14-17H2,1-3H3,(H,28,30)/f/h28H
InChI_3D	1S/C26H32ClNO5/c1-26(2,15-6-4-5-7-16-32-19-10-8-18(27)9-11-19)25(30)28-24-22(31-3)13-12-21-23(24)20(29)14-17-33-21/h8-13H,4-7,14-17H2,1-3H3,(H,28,30)
AuxInfo	1/1/N:17,18,19,20,21,22,23,5,6,3,4,1,2,15,24,25,16,12,10,13,9,11,7,8,14,26,33,27,28,29,31,32,30/E:(1,2)(8,9)(10,11)/F:m/E:m/rA:65nCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOOClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;d3;s4;;s7;s1d7;s3d4;s2d8;s5d6;s7;;s13;s15;;;;;s20;s20;s21;s22;s23;s14s17s18s24;s8s14;d13;d14;s9s16;s11s19;s10s25;s12;s1;s2;s3;s4;s5;s6;s15;s15;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s27;/rC:.868,1.5138,0;0,1.0057,0;-.8669,-11.4969,0;-1.7336,-9.9939,0;-1.7377,-11.9991,0;-2.6044,-10.4961,0;1.736,-.0012,0;.868,-.4978,0;1.7374,1.0057,0;-.8693,-10.4969,0;;-2.6108,-11.5012,0;2.6026,-.5032,0;.0012,-1.9973,0;3.4761,-.0036,0;3.4774,1.0034,0;1.0007,-2.9979,0;-.9993,-2.9968,0;-1.732,-.0025,0;-.0009,-5.9973,0;-.0014,-6.9973,0;-.0004,-4.9973,0;-.0019,-7.9973,0;.0002,-3.9973,0;-.0025,-8.9973,0;.0007,-2.9973,0;.8675,-1.4978,0;2.5998,-1.5032,0;-.8646,-1.4969,0;2.6052,1.5109,0;-.8653,-.5013,0;-.003,-9.9973,0;-3.4771,-12.0007,0;.8678,2.0138,0;-.4338,1.2544,0;-.4336,-11.7465,0;-1.7326,-9.4939,0;-1.7365,-12.4991,0;-3.0365,-10.2446,0;3.9687,.0821,0;3.6456,-.474,0;3.6497,1.4728,0;3.9696,.9156,0;1.0009,-2.4979,0;1.0004,-3.4979,0;1.5007,-2.9981,0;-.9996,-3.4968,0;-.9991,-2.4968,0;-1.4993,-2.9966,0;-1.9814,-.4359,0;-2.1654,.2469,0;-1.4827,.4309,0;-.5009,-5.9971,0;.4991,-5.9976,0;.4986,-6.9976,0;-.5014,-6.9971,0;-.5004,-4.9971,0;.4996,-4.9976,0;.4981,-7.9976,0;-.5019,-7.9971,0;-.4998,-3.9971,0;.5002,-3.9976,0;.4975,-8.9976,0;-.5025,-8.9971,0;1.3004,-1.748,0;
Duplicates	CHEMBL110556
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110500-0000110749/CHEMBL110556.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110500-0000110749/CHEMBL110556.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110500-0000110749/CHEMBL110556.sdf