CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5185444 (2527232)

Formula C₂₈H₃₁FN₂O₂

MW 446.57

InChIKey WKVZGFIGHQUGPN-SREBMQDQNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 64

Number_Heavy_Atoms 33

Number_Rings 4

Number_Bonds 67

Rotat_Bonds 9

Unbranched_Chain 3

Chiral_Centers 2

ONatoms 4

HB_Donor 2

HB_Acceptor 1

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 1

XLogP3 0

XLogP 6.24

logP 6.4373

PSA 50.36

MR 131.464

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -85.47249

PM7_Total_Energy_ev -5286.64632

PM7_Electronic_Energy_ev -48773.49173

PM7_Dipole_Debye 6.6872

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.017

PM7_LUMO_Energy_ev -0.246

PM7_COSMO_Area_square_ang 453.09

PM7_COSMO_Volue_cubic_ang 563.58

PM7_Electron_Affinity_ev 0.246

PM7_Ionization_Energy_ev 8.017

PM7_Energy_Gap_ev 7.771

PM7_Global_Hardness_ev 3.8855

PM7_Global_Softness_ev 0.2573671342169605

PM7_Chemical_Potential_ev -4.1315

PM7_Electronigativity_ev 4.1315

PM7_Back_Donation_Energy_ev -0.971375

PM7_Electrophilicity_ev 2.196537414747137

OPENEYE_Name ~{N}-[2-[4-[(1~{R},3~{R})-3-anilinocyclohexoxy]-2-(3-fluorophenyl)phenyl]ethyl]acetamide

SMILES c1ccc(cc1)NC2CCCC(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)Nc1ccccc1

InChI 1/C28H31FN2O2/c1-20(32)30-16-15-21-13-14-27(19-28(21)22-7-5-8-23(29)17-22)33-26-12-6-11-25(18-26)31-24-9-3-2-4-10-24/h2-5,7-10,13-14,17,19,25-26,31H,6,11-12,15-16,18H2,1H3,(H,30,32)/f/h30H

InChI_3D 1S/C28H31FN2O2/c1-20(32)30-16-15-21-13-14-27(19-28(21)22-7-5-8-23(29)17-22)33-26-12-6-11-25(18-26)31-24-9-3-2-4-10-24/h2-5,7-10,13-14,17,19,25-26,31H,6,11-12,15-16,18H2,1H3,(H,30,32)/t25-,26-/m1/s1

AuxInfo 1/1/N:26,1,2,3,4,20,5,10,7,8,21,22,6,9,27,28,12,23,11,19,15,13,18,16,24,25,17,14,33,30,29,31,32/E:(3,4)(9,10)/F:m/E:m/rA:64cCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;d4;;s2;d3;d6;s4;;;s5d12;s11s13;s6d14;d7s8;s9d11;d10s12;;;s20;s20;;s21s23;s22s23;s19;s15;s27;s16s24;s19s28;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;s30;/rC:;-.8675,.4975,0;.8675,.4975,0;-.3523,12.6151,0;-.3465,11.6151,0;1.3941,7.8651,0;-.8675,1.5027,0;.8675,1.5027,0;.525,7.3599,0;.5167,13.1202,0;-.3469,8.8599,0;1.3886,11.6202,0;.5196,11.1151,0;.5222,9.3651,0;1.3882,8.8651,0;0,2.0104,0;-.3499,7.8548,0;1.3916,12.6254,0;4.2579,7.6415,0;-2.8457,4.9993,0;-2.5,4.061,0;-2.2003,5.77,0;-.8702,4.6561,0;-1.5155,3.8854,0;-1.2093,5.6023,0;4.7604,6.7769,0;2.2528,9.3676,0;2.7553,8.5031,0;0,3.0104,0;3.2579,7.6385,0;4.7553,8.509,0;-1.2144,7.3523,0;2.2562,13.1279,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-.7864,12.8632,0;-.7788,11.3638,0;1.8282,7.617,0;-1.3012,1.7514,0;1.3012,1.7514,0;.528,6.8599,0;.5138,13.6202,0;-.7799,9.1099,0;1.8216,11.3702,0;-3.278,4.7481,0;-3.1678,5.3817,0;-2.5,3.561,0;-2.9923,3.9732,0;-2.6341,6.0187,0;-2.0316,6.2407,0;-.4364,4.9048,0;-.5491,4.2727,0;-1.687,3.4157,0;-.7168,5.6886,0;5.1927,7.0282,0;4.3281,6.5256,0;5.0117,6.3446,0;2.0015,9.7999,0;2.6851,9.6189,0;3.1876,8.7544,0;2.3231,8.2518,0;.433,3.2604,0;3.0091,7.2048,0;

Duplicates CHEMBL5185444;CHEMBL5208144

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185250-0005185499/CHEMBL5185444.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185250-0005185499/CHEMBL5185444.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185250-0005185499/CHEMBL5185444.sdf

Formula	C₂₈H₃₁FN₂O₂
MW	446.57
InChIKey	WKVZGFIGHQUGPN-SREBMQDQNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	64
Number_Heavy_Atoms	33
Number_Rings	4
Number_Bonds	67
Rotat_Bonds	9
Unbranched_Chain	3
Chiral_Centers	2
ONatoms	4
HB_Donor	2
HB_Acceptor	1
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	1
XLogP3	0
XLogP	6.24
logP	6.4373
PSA	50.36
MR	131.464
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-85.47249
PM7_Total_Energy_ev	-5286.64632
PM7_Electronic_Energy_ev	-48773.49173
PM7_Dipole_Debye	6.6872
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.017
PM7_LUMO_Energy_ev	-0.246
PM7_COSMO_Area_square_ang	453.09
PM7_COSMO_Volue_cubic_ang	563.58
PM7_Electron_Affinity_ev	0.246
PM7_Ionization_Energy_ev	8.017
PM7_Energy_Gap_ev	7.771
PM7_Global_Hardness_ev	3.8855
PM7_Global_Softness_ev	0.2573671342169605
PM7_Chemical_Potential_ev	-4.1315
PM7_Electronigativity_ev	4.1315
PM7_Back_Donation_Energy_ev	-0.971375
PM7_Electrophilicity_ev	2.196537414747137
OPENEYE_Name	~{N}-[2-[4-[(1~{R},3~{R})-3-anilinocyclohexoxy]-2-(3-fluorophenyl)phenyl]ethyl]acetamide
SMILES	c1ccc(cc1)NC2CCCC(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)Nc1ccccc1
InChI	1/C28H31FN2O2/c1-20(32)30-16-15-21-13-14-27(19-28(21)22-7-5-8-23(29)17-22)33-26-12-6-11-25(18-26)31-24-9-3-2-4-10-24/h2-5,7-10,13-14,17,19,25-26,31H,6,11-12,15-16,18H2,1H3,(H,30,32)/f/h30H
InChI_3D	1S/C28H31FN2O2/c1-20(32)30-16-15-21-13-14-27(19-28(21)22-7-5-8-23(29)17-22)33-26-12-6-11-25(18-26)31-24-9-3-2-4-10-24/h2-5,7-10,13-14,17,19,25-26,31H,6,11-12,15-16,18H2,1H3,(H,30,32)/t25-,26-/m1/s1
AuxInfo	1/1/N:26,1,2,3,4,20,5,10,7,8,21,22,6,9,27,28,12,23,11,19,15,13,18,16,24,25,17,14,33,30,29,31,32/E:(3,4)(9,10)/F:m/E:m/rA:64cCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;d4;;s2;d3;d6;s4;;;s5d12;s11s13;s6d14;d7s8;s9d11;d10s12;;;s20;s20;;s21s23;s22s23;s19;s15;s27;s16s24;s19s28;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;s30;/rC:;-.8675,.4975,0;.8675,.4975,0;-.3523,12.6151,0;-.3465,11.6151,0;1.3941,7.8651,0;-.8675,1.5027,0;.8675,1.5027,0;.525,7.3599,0;.5167,13.1202,0;-.3469,8.8599,0;1.3886,11.6202,0;.5196,11.1151,0;.5222,9.3651,0;1.3882,8.8651,0;0,2.0104,0;-.3499,7.8548,0;1.3916,12.6254,0;4.2579,7.6415,0;-2.8457,4.9993,0;-2.5,4.061,0;-2.2003,5.77,0;-.8702,4.6561,0;-1.5155,3.8854,0;-1.2093,5.6023,0;4.7604,6.7769,0;2.2528,9.3676,0;2.7553,8.5031,0;0,3.0104,0;3.2579,7.6385,0;4.7553,8.509,0;-1.2144,7.3523,0;2.2562,13.1279,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-.7864,12.8632,0;-.7788,11.3638,0;1.8282,7.617,0;-1.3012,1.7514,0;1.3012,1.7514,0;.528,6.8599,0;.5138,13.6202,0;-.7799,9.1099,0;1.8216,11.3702,0;-3.278,4.7481,0;-3.1678,5.3817,0;-2.5,3.561,0;-2.9923,3.9732,0;-2.6341,6.0187,0;-2.0316,6.2407,0;-.4364,4.9048,0;-.5491,4.2727,0;-1.687,3.4157,0;-.7168,5.6886,0;5.1927,7.0282,0;4.3281,6.5256,0;5.0117,6.3446,0;2.0015,9.7999,0;2.6851,9.6189,0;3.1876,8.7544,0;2.3231,8.2518,0;.433,3.2604,0;3.0091,7.2048,0;
Duplicates	CHEMBL5185444;CHEMBL5208144
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185250-0005185499/CHEMBL5185444.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185250-0005185499/CHEMBL5185444.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185250-0005185499/CHEMBL5185444.sdf