CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5185702 (2527498)

Formula C₃₀H₃₄FNO₂

MW 459.6

InChIKey MCAFHOAGOUFTGK-OKPOJWAQNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 68

Number_Heavy_Atoms 34

Number_Rings 4

Number_Bonds 71

Rotat_Bonds 10

Unbranched_Chain 3

Chiral_Centers 2

ONatoms 3

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 1

XLogP3 0

XLogP 7.48

logP 7.1326

PSA 38.33

MR 136.739

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -101.97451

PM7_Total_Energy_ev -5387.06583

PM7_Electronic_Energy_ev -49166.94199

PM7_Dipole_Debye 3.36231

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.836

PM7_LUMO_Energy_ev -0.133

PM7_COSMO_Area_square_ang 500.95

PM7_COSMO_Volue_cubic_ang 589.27

PM7_Electron_Affinity_ev 0.133

PM7_Ionization_Energy_ev 8.836

PM7_Energy_Gap_ev 8.703

PM7_Global_Hardness_ev 4.3515

PM7_Global_Softness_ev 0.2298058140870964

PM7_Chemical_Potential_ev -4.4845

PM7_Electronigativity_ev 4.4845

PM7_Back_Donation_Energy_ev -1.087875

PM7_Electrophilicity_ev 2.3107825175226933

OPENEYE_Name ~{N}-[2-[2-(3-fluorophenyl)-4-[(1~{S},3~{S})-3-(2-phenylethyl)cyclohexoxy]phenyl]ethyl]acetamide

SMILES c1ccc(cc1)CCC2CCCC(C2)Oc3ccc(c(c3)c4cccc(c4)F)CCNC(=O)C

Canonical_SMILES CC(=O)NCCc1ccc(cc1c1cccc(c1)F)O[C@H]1CCC[C@H](C1)CCc1ccccc1

InChI 1/C30H34FNO2/c1-22(33)32-18-17-25-15-16-29(21-30(25)26-10-6-11-27(31)20-26)34-28-12-5-9-24(19-28)14-13-23-7-3-2-4-8-23/h2-4,6-8,10-11,15-16,20-21,24,28H,5,9,12-14,17-19H2,1H3,(H,32,33)/f/h32H

InChI_3D 1S/C30H34FNO2/c1-22(33)32-18-17-25-15-16-29(21-30(25)26-10-6-11-27(31)20-26)34-28-12-5-9-24(19-28)14-13-23-7-3-2-4-8-23/h2-4,6-8,10-11,15-16,20-21,24,28H,5,9,12-14,17-19H2,1H3,(H,32,33)/t24-,28-/m0/s1

AuxInfo 1/1/N:26,1,2,3,20,4,6,7,21,5,10,22,27,29,8,9,28,30,23,12,11,19,15,24,16,13,18,25,17,14,34,31,32,33/E:(3,4)(7,8)/F:m/E:m/rA:68cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;d4;s2;d3;;d8;s4;;;s5d12;s11s13;d6s7;s8d14;s9d11;d10s12;;;s20;s20;;s21s23;s22s23;s19;s15;s16;s24s27;s28;s19s30;d19;s17s25;s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s20;s20;s21;s21;s22;s22;s23;s23;s24;s25;s26;s26;s26;s27;s27;s28;s28;s29;s29;s30;s30;s31;/rC:;-.8675,.4975,0;.8675,.4975,0;-1.901,14.3596,0;-1.5526,13.4223,0;-.8675,1.5027,0;.8675,1.5027,0;1.3684,10.4966,0;.7253,9.724,0;-1.2579,15.1322,0;-.6081,10.8341,0;.0756,14.0221,0;-.5676,13.2496,0;.035,11.6066,0;0,2.0104,0;1.02,11.4339,0;-.2662,9.8888,0;-.2663,14.9673,0;2.5937,14.6779,0;-1.6315,6.3506,0;-.985,5.5877,0;-1.2895,7.2959,0;.342,6.7056,0;0,5.7604,0;-.3011,7.4782,0;3.2335,15.4465,0;0,3.0104,0;1.6598,12.2025,0;0,4.0104,0;2.2996,12.971,0;2.9394,13.7396,0;1.6082,14.8477,0;-.906,9.1203,0;.3735,15.7359,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-2.3938,14.4438,0;-1.8725,13.038,0;-1.3012,1.7514,0;1.3012,1.7514,0;1.8613,10.4124,0;.8995,9.2554,0;-1.4321,15.6008,0;-1.1006,10.9204,0;.5681,13.9358,0;-1.9514,5.9664,0;-2.0652,6.5994,0;-.8135,5.118,0;-1.4173,5.3364,0;-1.7823,7.3808,0;-1.2925,7.7959,0;.6641,7.088,0;.775,6.4556,0;.4925,5.6741,0;.132,7.7282,0;2.8492,15.7664,0;3.6178,15.1266,0;3.5534,15.8307,0;-.5,3.0104,0;.5,3.0104,0;1.2755,12.5224,0;2.0441,11.8826,0;.5,4.0104,0;-.5,4.0104,0;1.9153,13.2909,0;2.6839,12.6511,0;3.4321,13.6547,0;

Duplicates CHEMBL5185702;CHEMBL5209125

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185500-0005185749/CHEMBL5185702.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185500-0005185749/CHEMBL5185702.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185500-0005185749/CHEMBL5185702.sdf

Formula	C₃₀H₃₄FNO₂
MW	459.6
InChIKey	MCAFHOAGOUFTGK-OKPOJWAQNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	68
Number_Heavy_Atoms	34
Number_Rings	4
Number_Bonds	71
Rotat_Bonds	10
Unbranched_Chain	3
Chiral_Centers	2
ONatoms	3
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	1
XLogP3	0
XLogP	7.48
logP	7.1326
PSA	38.33
MR	136.739
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-101.97451
PM7_Total_Energy_ev	-5387.06583
PM7_Electronic_Energy_ev	-49166.94199
PM7_Dipole_Debye	3.36231
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.836
PM7_LUMO_Energy_ev	-0.133
PM7_COSMO_Area_square_ang	500.95
PM7_COSMO_Volue_cubic_ang	589.27
PM7_Electron_Affinity_ev	0.133
PM7_Ionization_Energy_ev	8.836
PM7_Energy_Gap_ev	8.703
PM7_Global_Hardness_ev	4.3515
PM7_Global_Softness_ev	0.2298058140870964
PM7_Chemical_Potential_ev	-4.4845
PM7_Electronigativity_ev	4.4845
PM7_Back_Donation_Energy_ev	-1.087875
PM7_Electrophilicity_ev	2.3107825175226933
OPENEYE_Name	~{N}-[2-[2-(3-fluorophenyl)-4-[(1~{S},3~{S})-3-(2-phenylethyl)cyclohexoxy]phenyl]ethyl]acetamide
SMILES	c1ccc(cc1)CCC2CCCC(C2)Oc3ccc(c(c3)c4cccc(c4)F)CCNC(=O)C
Canonical_SMILES	CC(=O)NCCc1ccc(cc1c1cccc(c1)F)O[C@H]1CCC[C@H](C1)CCc1ccccc1
InChI	1/C30H34FNO2/c1-22(33)32-18-17-25-15-16-29(21-30(25)26-10-6-11-27(31)20-26)34-28-12-5-9-24(19-28)14-13-23-7-3-2-4-8-23/h2-4,6-8,10-11,15-16,20-21,24,28H,5,9,12-14,17-19H2,1H3,(H,32,33)/f/h32H
InChI_3D	1S/C30H34FNO2/c1-22(33)32-18-17-25-15-16-29(21-30(25)26-10-6-11-27(31)20-26)34-28-12-5-9-24(19-28)14-13-23-7-3-2-4-8-23/h2-4,6-8,10-11,15-16,20-21,24,28H,5,9,12-14,17-19H2,1H3,(H,32,33)/t24-,28-/m0/s1
AuxInfo	1/1/N:26,1,2,3,20,4,6,7,21,5,10,22,27,29,8,9,28,30,23,12,11,19,15,24,16,13,18,25,17,14,34,31,32,33/E:(3,4)(7,8)/F:m/E:m/rA:68cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;d4;s2;d3;;d8;s4;;;s5d12;s11s13;d6s7;s8d14;s9d11;d10s12;;;s20;s20;;s21s23;s22s23;s19;s15;s16;s24s27;s28;s19s30;d19;s17s25;s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s20;s20;s21;s21;s22;s22;s23;s23;s24;s25;s26;s26;s26;s27;s27;s28;s28;s29;s29;s30;s30;s31;/rC:;-.8675,.4975,0;.8675,.4975,0;-1.901,14.3596,0;-1.5526,13.4223,0;-.8675,1.5027,0;.8675,1.5027,0;1.3684,10.4966,0;.7253,9.724,0;-1.2579,15.1322,0;-.6081,10.8341,0;.0756,14.0221,0;-.5676,13.2496,0;.035,11.6066,0;0,2.0104,0;1.02,11.4339,0;-.2662,9.8888,0;-.2663,14.9673,0;2.5937,14.6779,0;-1.6315,6.3506,0;-.985,5.5877,0;-1.2895,7.2959,0;.342,6.7056,0;0,5.7604,0;-.3011,7.4782,0;3.2335,15.4465,0;0,3.0104,0;1.6598,12.2025,0;0,4.0104,0;2.2996,12.971,0;2.9394,13.7396,0;1.6082,14.8477,0;-.906,9.1203,0;.3735,15.7359,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-2.3938,14.4438,0;-1.8725,13.038,0;-1.3012,1.7514,0;1.3012,1.7514,0;1.8613,10.4124,0;.8995,9.2554,0;-1.4321,15.6008,0;-1.1006,10.9204,0;.5681,13.9358,0;-1.9514,5.9664,0;-2.0652,6.5994,0;-.8135,5.118,0;-1.4173,5.3364,0;-1.7823,7.3808,0;-1.2925,7.7959,0;.6641,7.088,0;.775,6.4556,0;.4925,5.6741,0;.132,7.7282,0;2.8492,15.7664,0;3.6178,15.1266,0;3.5534,15.8307,0;-.5,3.0104,0;.5,3.0104,0;1.2755,12.5224,0;2.0441,11.8826,0;.5,4.0104,0;-.5,4.0104,0;1.9153,13.2909,0;2.6839,12.6511,0;3.4321,13.6547,0;
Duplicates	CHEMBL5185702;CHEMBL5209125
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185500-0005185749/CHEMBL5185702.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185500-0005185749/CHEMBL5185702.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185500-0005185749/CHEMBL5185702.sdf