CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL105950 (6218)

Formula C₂₆H₃₂ClNO₄

MW 458

InChIKey BGEZYYRGWIHCGE-LBOYIXSDNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 64

Number_Heavy_Atoms 32

Number_Rings 3

Number_Bonds 66

Rotat_Bonds 10

Unbranched_Chain 6

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 1

XLogP3 0

XLogP 5.86

logP 6.5991

PSA 64.63

MR 129.671

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -168.21526

PM7_Total_Energy_ev -5260.56488

PM7_Electronic_Energy_ev -52711.54773

PM7_Dipole_Debye 5.91087

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.349

PM7_LUMO_Energy_ev -0.387

PM7_COSMO_Area_square_ang 401.02

PM7_COSMO_Volue_cubic_ang 578.06

PM7_Electron_Affinity_ev 0.387

PM7_Ionization_Energy_ev 8.349

PM7_Energy_Gap_ev 7.962

PM7_Global_Hardness_ev 3.981

PM7_Global_Softness_ev 0.25119316754584275

PM7_Chemical_Potential_ev -4.368

PM7_Electronigativity_ev 4.368

PM7_Back_Donation_Energy_ev -0.99525

PM7_Electrophilicity_ev 2.3963104747550865

OPENEYE_Name 7-(4-chlorophenoxy)-~{N}-(5,7-dimethyl-4-oxo-chroman-8-yl)-2,2-dimethyl-heptanamide

SMILES c1cc(ccc1OCCCCCC(C(=O)Nc2c(cc(c3c2OCCC3=O)C)C)(C)C)Cl

Canonical_SMILES Clc1ccc(cc1)OCCCCCC(C(=O)Nc1c(C)cc(c2c1OCCC2=O)C)(C)C

InChI 1/C26H32ClNO4/c1-17-16-18(2)23(24-22(17)21(29)12-15-32-24)28-25(30)26(3,4)13-6-5-7-14-31-20-10-8-19(27)9-11-20/h8-11,16H,5-7,12-15H2,1-4H3,(H,28,30)/f/h28H

InChI_3D 1S/C26H32ClNO4/c1-17-16-18(2)23(24-22(17)21(29)12-15-32-24)28-25(30)26(3,4)13-6-5-7-14-31-20-10-8-19(27)9-11-20/h8-11,16H,5-7,12-15H2,1-4H3,(H,28,30)

AuxInfo 1/1/N:17,18,19,20,21,22,23,3,4,1,2,15,24,25,16,5,7,8,12,11,13,6,9,10,14,26,32,27,28,29,31,30/E:(3,4)(8,9)(10,11)/F:m/E:m/rA:64nCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;d5s6;s5;d8;d6s9;s1d2;s3d4;s6;;s13;s15;s7;s8;;;;s21;s21;s22;s23;s14s19s20s24;s9s14;d13;d14;s10s16;s11s25;s12;s1;s2;s3;s4;s5;s15;s15;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s27;/rC:2.5936,11.5144,0;3.4617,10.0122,0;3.464,12.0173,0;4.332,10.5151,0;;1.736,-.0012,0;.868,-.4978,0;0,1.0057,0;.868,1.5138,0;1.7374,1.0057,0;2.5969,10.5144,0;4.3376,11.5202,0;2.6026,-.5032,0;1.7335,3.0141,0;3.4761,-.0036,0;3.4774,1.0034,0;.8675,-1.4978,0;-.8675,1.5031,0;.7331,4.0138,0;2.7331,4.0145,0;1.7321,7.0141,0;1.7324,6.0141,0;1.7317,8.0141,0;1.7328,5.0141,0;1.7314,9.0141,0;1.7331,4.0141,0;.8676,2.5138,0;2.5999,-1.5032,0;2.5997,2.5144,0;2.6052,1.5109,0;1.731,10.0141,0;5.2034,12.0205,0;2.1602,11.7637,0;3.4611,9.5122,0;3.4623,12.5173,0;4.7644,10.264,0;-.4327,-.2506,0;3.9687,.0821,0;3.6456,-.474,0;3.6497,1.4728,0;3.9696,.9156,0;1.3675,-1.4981,0;.3675,-1.4975,0;.8672,-1.9978,0;-1.1162,1.0693,0;-1.3013,1.7518,0;-.6188,1.9369,0;.7333,3.5138,0;.2331,4.0136,0;.733,4.5138,0;2.733,4.5145,0;2.7333,3.5145,0;3.2331,4.0146,0;1.2321,7.0139,0;2.2321,7.0143,0;2.2324,6.0143,0;1.2324,6.0139,0;1.2317,8.0139,0;2.2317,8.0143,0;2.2328,5.0143,0;1.2328,5.0139,0;1.2314,9.0139,0;2.2314,9.0143,0;.4345,2.7636,0;

Duplicates CHEMBL105950

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105750-0000105999/CHEMBL105950.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105750-0000105999/CHEMBL105950.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105750-0000105999/CHEMBL105950.sdf

Formula	C₂₆H₃₂ClNO₄
MW	458
InChIKey	BGEZYYRGWIHCGE-LBOYIXSDNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	64
Number_Heavy_Atoms	32
Number_Rings	3
Number_Bonds	66
Rotat_Bonds	10
Unbranched_Chain	6
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	1
XLogP3	0
XLogP	5.86
logP	6.5991
PSA	64.63
MR	129.671
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-168.21526
PM7_Total_Energy_ev	-5260.56488
PM7_Electronic_Energy_ev	-52711.54773
PM7_Dipole_Debye	5.91087
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.349
PM7_LUMO_Energy_ev	-0.387
PM7_COSMO_Area_square_ang	401.02
PM7_COSMO_Volue_cubic_ang	578.06
PM7_Electron_Affinity_ev	0.387
PM7_Ionization_Energy_ev	8.349
PM7_Energy_Gap_ev	7.962
PM7_Global_Hardness_ev	3.981
PM7_Global_Softness_ev	0.25119316754584275
PM7_Chemical_Potential_ev	-4.368
PM7_Electronigativity_ev	4.368
PM7_Back_Donation_Energy_ev	-0.99525
PM7_Electrophilicity_ev	2.3963104747550865
OPENEYE_Name	7-(4-chlorophenoxy)-~{N}-(5,7-dimethyl-4-oxo-chroman-8-yl)-2,2-dimethyl-heptanamide
SMILES	c1cc(ccc1OCCCCCC(C(=O)Nc2c(cc(c3c2OCCC3=O)C)C)(C)C)Cl
Canonical_SMILES	Clc1ccc(cc1)OCCCCCC(C(=O)Nc1c(C)cc(c2c1OCCC2=O)C)(C)C
InChI	1/C26H32ClNO4/c1-17-16-18(2)23(24-22(17)21(29)12-15-32-24)28-25(30)26(3,4)13-6-5-7-14-31-20-10-8-19(27)9-11-20/h8-11,16H,5-7,12-15H2,1-4H3,(H,28,30)/f/h28H
InChI_3D	1S/C26H32ClNO4/c1-17-16-18(2)23(24-22(17)21(29)12-15-32-24)28-25(30)26(3,4)13-6-5-7-14-31-20-10-8-19(27)9-11-20/h8-11,16H,5-7,12-15H2,1-4H3,(H,28,30)
AuxInfo	1/1/N:17,18,19,20,21,22,23,3,4,1,2,15,24,25,16,5,7,8,12,11,13,6,9,10,14,26,32,27,28,29,31,30/E:(3,4)(8,9)(10,11)/F:m/E:m/rA:64nCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;d5s6;s5;d8;d6s9;s1d2;s3d4;s6;;s13;s15;s7;s8;;;;s21;s21;s22;s23;s14s19s20s24;s9s14;d13;d14;s10s16;s11s25;s12;s1;s2;s3;s4;s5;s15;s15;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s27;/rC:2.5936,11.5144,0;3.4617,10.0122,0;3.464,12.0173,0;4.332,10.5151,0;;1.736,-.0012,0;.868,-.4978,0;0,1.0057,0;.868,1.5138,0;1.7374,1.0057,0;2.5969,10.5144,0;4.3376,11.5202,0;2.6026,-.5032,0;1.7335,3.0141,0;3.4761,-.0036,0;3.4774,1.0034,0;.8675,-1.4978,0;-.8675,1.5031,0;.7331,4.0138,0;2.7331,4.0145,0;1.7321,7.0141,0;1.7324,6.0141,0;1.7317,8.0141,0;1.7328,5.0141,0;1.7314,9.0141,0;1.7331,4.0141,0;.8676,2.5138,0;2.5999,-1.5032,0;2.5997,2.5144,0;2.6052,1.5109,0;1.731,10.0141,0;5.2034,12.0205,0;2.1602,11.7637,0;3.4611,9.5122,0;3.4623,12.5173,0;4.7644,10.264,0;-.4327,-.2506,0;3.9687,.0821,0;3.6456,-.474,0;3.6497,1.4728,0;3.9696,.9156,0;1.3675,-1.4981,0;.3675,-1.4975,0;.8672,-1.9978,0;-1.1162,1.0693,0;-1.3013,1.7518,0;-.6188,1.9369,0;.7333,3.5138,0;.2331,4.0136,0;.733,4.5138,0;2.733,4.5145,0;2.7333,3.5145,0;3.2331,4.0146,0;1.2321,7.0139,0;2.2321,7.0143,0;2.2324,6.0143,0;1.2324,6.0139,0;1.2317,8.0139,0;2.2317,8.0143,0;2.2328,5.0143,0;1.2328,5.0139,0;1.2314,9.0139,0;2.2314,9.0143,0;.4345,2.7636,0;
Duplicates	CHEMBL105950
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105750-0000105999/CHEMBL105950.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105750-0000105999/CHEMBL105950.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105750-0000105999/CHEMBL105950.sdf