CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5191598 (2533935)

Formula C₂₈H₂₉ClFNO₃

MW 481.99

InChIKey CCJOVPGVZHUFEL-VJSLDGLSNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 63

Number_Heavy_Atoms 34

Number_Rings 4

Number_Bonds 66

Rotat_Bonds 9

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 4

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 1

XLogP3 0

XLogP 6.99

logP 6.9846

PSA 47.56

MR 133.661

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -133.16881

PM7_Total_Energy_ev -5635.59345

PM7_Electronic_Energy_ev -48782.47746

PM7_Dipole_Debye 5.32442

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.909

PM7_LUMO_Energy_ev -0.334

PM7_COSMO_Area_square_ang 490.22

PM7_COSMO_Volue_cubic_ang 578.97

PM7_Electron_Affinity_ev 0.334

PM7_Ionization_Energy_ev 8.909

PM7_Energy_Gap_ev 8.575

PM7_Global_Hardness_ev 4.2875

PM7_Global_Softness_ev 0.23323615160349853

PM7_Chemical_Potential_ev -4.6215

PM7_Electronigativity_ev 4.6215

PM7_Back_Donation_Energy_ev -1.071875

PM7_Electrophilicity_ev 2.49075944606414

OPENEYE_Name ~{N}-[2-[4-[4-(2-chlorophenoxy)cyclohexoxy]-2-(3-fluorophenyl)phenyl]ethyl]acetamide

SMILES c1ccc(c(c1)OC2CCC(CC2)Oc3ccc(c(c3)c4cccc(c4)F)CCNC(=O)C)Cl

Canonical_SMILES CC(=O)NCCc1ccc(cc1c1cccc(c1)F)O[C@@H]1CC[C@H](CC1)Oc1ccccc1Cl

InChI 1/C28H29ClFNO3/c1-19(32)31-16-15-20-9-10-25(18-26(20)21-5-4-6-22(30)17-21)33-23-11-13-24(14-12-23)34-28-8-3-2-7-27(28)29/h2-10,17-18,23-24H,11-16H2,1H3,(H,31,32)/f/h31H

InChI_3D 1S/C28H29ClFNO3/c1-19(32)31-16-15-20-9-10-25(18-26(20)21-5-4-6-22(30)17-21)33-23-11-13-24(14-12-23)34-28-8-3-2-7-27(28)29/h2-10,17-18,23-24H,11-16H2,1H3,(H,31,32)/t23-,24-

AuxInfo 1/1/N:26,2,1,3,4,8,9,6,5,7,20,21,22,23,27,28,11,10,19,14,12,17,24,25,15,13,18,16,34,33,29,30,31,32/E:(11,12)(13,14)/F:m/E:m/rA:63nCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOFClHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;d3;;s1;d5;s3;s2;;;s4d11;s10s12;s5d13;s7d10;d6;d8s11;d9s16;;;;s20;s21;s20s21;s22s23;s19;s14;s27;s19s28;d19;s15s24;s16s25;s17;s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s20;s20;s21;s21;s22;s22;s23;s23;s24;s25;s26;s26;s26;s27;s27;s28;s28;s29;/rC:;-.8675,.4975,0;3.9587,12.2888,0;3.9558,11.2888,0;5.6632,7.5236,0;.8675,.4975,0;4.7897,7.0261,0;4.8322,12.7863,0;-.8675,1.5027,0;3.9311,8.5338,0;5.6909,11.2786,0;4.8174,10.7812,0;4.8045,9.0312,0;5.6662,8.5236,0;3.9192,7.5287,0;.8675,1.5027,0;5.7027,12.2837,0;0,2.0104,0;8.2789,11.0083,0;3.3801,4.3434,0;2.0565,5.4652,0;2.7302,3.5766,0;1.4066,4.6983,0;3.04,5.2838,0;1.7402,3.7501,0;9.1479,11.5032,0;6.5351,9.0185,0;7.4041,9.5134,0;8.273,10.0083,0;7.4158,11.5134,0;3.0503,7.0338,0;1.735,2.0001,0;6.5717,12.7786,0;0,3.0104,0;0,-.5,0;-1.3001,.2469,0;3.5268,12.5407,0;3.5213,11.0413,0;6.0951,7.2717,0;1.3001,.2469,0;4.7883,6.5261,0;4.8337,13.2863,0;-1.3012,1.7514,0;3.5003,8.7876,0;6.1216,11.0248,0;3.8139,4.5921,0;3.7,3.9591,0;1.625,5.7177,0;2.2308,5.9338,0;3.1625,3.3253,0;2.5587,3.1069,0;.9714,4.4522,0;1.0879,5.0836,0;3.5327,5.3687,0;1.2472,3.6667,0;8.9004,11.9377,0;9.3953,11.0687,0;9.5823,11.7506,0;6.2877,9.453,0;6.7826,8.584,0;7.1566,9.9479,0;7.6515,9.0789,0;8.7046,9.7558,0;

Duplicates CHEMBL5191598;CHEMBL5198911

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191500-0005191749/CHEMBL5191598.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191500-0005191749/CHEMBL5191598.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191500-0005191749/CHEMBL5191598.sdf

Formula	C₂₈H₂₉ClFNO₃
MW	481.99
InChIKey	CCJOVPGVZHUFEL-VJSLDGLSNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	63
Number_Heavy_Atoms	34
Number_Rings	4
Number_Bonds	66
Rotat_Bonds	9
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	4
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	1
XLogP3	0
XLogP	6.99
logP	6.9846
PSA	47.56
MR	133.661
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-133.16881
PM7_Total_Energy_ev	-5635.59345
PM7_Electronic_Energy_ev	-48782.47746
PM7_Dipole_Debye	5.32442
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.909
PM7_LUMO_Energy_ev	-0.334
PM7_COSMO_Area_square_ang	490.22
PM7_COSMO_Volue_cubic_ang	578.97
PM7_Electron_Affinity_ev	0.334
PM7_Ionization_Energy_ev	8.909
PM7_Energy_Gap_ev	8.575
PM7_Global_Hardness_ev	4.2875
PM7_Global_Softness_ev	0.23323615160349853
PM7_Chemical_Potential_ev	-4.6215
PM7_Electronigativity_ev	4.6215
PM7_Back_Donation_Energy_ev	-1.071875
PM7_Electrophilicity_ev	2.49075944606414
OPENEYE_Name	~{N}-[2-[4-[4-(2-chlorophenoxy)cyclohexoxy]-2-(3-fluorophenyl)phenyl]ethyl]acetamide
SMILES	c1ccc(c(c1)OC2CCC(CC2)Oc3ccc(c(c3)c4cccc(c4)F)CCNC(=O)C)Cl
Canonical_SMILES	CC(=O)NCCc1ccc(cc1c1cccc(c1)F)O[C@@H]1CC[C@H](CC1)Oc1ccccc1Cl
InChI	1/C28H29ClFNO3/c1-19(32)31-16-15-20-9-10-25(18-26(20)21-5-4-6-22(30)17-21)33-23-11-13-24(14-12-23)34-28-8-3-2-7-27(28)29/h2-10,17-18,23-24H,11-16H2,1H3,(H,31,32)/f/h31H
InChI_3D	1S/C28H29ClFNO3/c1-19(32)31-16-15-20-9-10-25(18-26(20)21-5-4-6-22(30)17-21)33-23-11-13-24(14-12-23)34-28-8-3-2-7-27(28)29/h2-10,17-18,23-24H,11-16H2,1H3,(H,31,32)/t23-,24-
AuxInfo	1/1/N:26,2,1,3,4,8,9,6,5,7,20,21,22,23,27,28,11,10,19,14,12,17,24,25,15,13,18,16,34,33,29,30,31,32/E:(11,12)(13,14)/F:m/E:m/rA:63nCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOFClHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;d3;;s1;d5;s3;s2;;;s4d11;s10s12;s5d13;s7d10;d6;d8s11;d9s16;;;;s20;s21;s20s21;s22s23;s19;s14;s27;s19s28;d19;s15s24;s16s25;s17;s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s20;s20;s21;s21;s22;s22;s23;s23;s24;s25;s26;s26;s26;s27;s27;s28;s28;s29;/rC:;-.8675,.4975,0;3.9587,12.2888,0;3.9558,11.2888,0;5.6632,7.5236,0;.8675,.4975,0;4.7897,7.0261,0;4.8322,12.7863,0;-.8675,1.5027,0;3.9311,8.5338,0;5.6909,11.2786,0;4.8174,10.7812,0;4.8045,9.0312,0;5.6662,8.5236,0;3.9192,7.5287,0;.8675,1.5027,0;5.7027,12.2837,0;0,2.0104,0;8.2789,11.0083,0;3.3801,4.3434,0;2.0565,5.4652,0;2.7302,3.5766,0;1.4066,4.6983,0;3.04,5.2838,0;1.7402,3.7501,0;9.1479,11.5032,0;6.5351,9.0185,0;7.4041,9.5134,0;8.273,10.0083,0;7.4158,11.5134,0;3.0503,7.0338,0;1.735,2.0001,0;6.5717,12.7786,0;0,3.0104,0;0,-.5,0;-1.3001,.2469,0;3.5268,12.5407,0;3.5213,11.0413,0;6.0951,7.2717,0;1.3001,.2469,0;4.7883,6.5261,0;4.8337,13.2863,0;-1.3012,1.7514,0;3.5003,8.7876,0;6.1216,11.0248,0;3.8139,4.5921,0;3.7,3.9591,0;1.625,5.7177,0;2.2308,5.9338,0;3.1625,3.3253,0;2.5587,3.1069,0;.9714,4.4522,0;1.0879,5.0836,0;3.5327,5.3687,0;1.2472,3.6667,0;8.9004,11.9377,0;9.3953,11.0687,0;9.5823,11.7506,0;6.2877,9.453,0;6.7826,8.584,0;7.1566,9.9479,0;7.6515,9.0789,0;8.7046,9.7558,0;
Duplicates	CHEMBL5191598;CHEMBL5198911
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191500-0005191749/CHEMBL5191598.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191500-0005191749/CHEMBL5191598.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191500-0005191749/CHEMBL5191598.sdf