CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5187270 (2529166)

Formula C₃₀H₃₂F₃NO₂

MW 495.59

InChIKey IPVFOWPIFRWVCO-ZYMSVLFVNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 68

Number_Heavy_Atoms 36

Number_Rings 4

Number_Bonds 71

Rotat_Bonds 10

Unbranched_Chain 3

Chiral_Centers 0

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 7.66

logP 7.3778

PSA 38.33

MR 136.879

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -200.50429

PM7_Total_Energy_ev -6291.70771

PM7_Electronic_Energy_ev -54319.61789

PM7_Dipole_Debye 5.3583

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.9

PM7_LUMO_Energy_ev -0.162

PM7_COSMO_Area_square_ang 511.01

PM7_COSMO_Volue_cubic_ang 605.32

PM7_Electron_Affinity_ev 0.162

PM7_Ionization_Energy_ev 8.9

PM7_Energy_Gap_ev 8.738

PM7_Global_Hardness_ev 4.369

PM7_Global_Softness_ev 0.22888532845044632

PM7_Chemical_Potential_ev -4.531

PM7_Electronigativity_ev 4.531

PM7_Back_Donation_Energy_ev -1.09225

PM7_Electrophilicity_ev 2.349503433279927

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

SMILES c1ccc(cc1)CC(C2CCC(CC2)Oc3ccc(c(c3)c4cccc(c4)F)CCNC(=O)C)(F)F

Canonical_SMILES CC(=O)NCCc1ccc(cc1c1cccc(c1)F)O[C@@H]1CC[C@H](CC1)C(Cc1ccccc1)(F)F

InChI 1/C30H32F3NO2/c1-21(35)34-17-16-23-10-13-28(19-29(23)24-8-5-9-26(31)18-24)36-27-14-11-25(12-15-27)30(32,33)20-22-6-3-2-4-7-22/h2-10,13,18-19,25,27H,11-12,14-17,20H2,1H3,(H,34,35)/f/h34H

InChI_3D 1S/C30H32F3NO2/c1-21(35)34-17-16-23-10-13-28(19-29(23)24-8-5-9-26(31)18-24)36-27-14-11-25(12-15-27)30(32,33)20-22-6-3-2-4-7-22/h2-10,13,18-19,25,27H,11-12,14-17,20H2,1H3,(H,34,35)/t25-,27-

AuxInfo 1/1/N:26,1,2,3,4,6,7,5,10,8,20,21,9,22,23,28,29,12,11,27,19,15,16,13,24,18,25,17,14,30,34,35,36,31,32,33/E:(3,4)(6,7)(11,12)(14,15)(32,33)/F:m/E:m/rA:68nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOFFFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;d4;s2;d3;;d8;s4;;;s5d12;s11s13;d6s7;s8d14;s9d11;d10s12;;;;s20;s21;s20s21;s22s23;s19;s15;s16;s28;s24s27;s19s29;d19;s17s25;s18;s30;s30;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;s31;/rC:;-.8675,.4975,0;.8675,.4975,0;2.1499,13.5645,0;2.1558,12.5645,0;-.8675,1.5027,0;.8675,1.5027,0;3.8963,8.8145,0;3.0273,8.3094,0;3.019,14.0697,0;2.1554,9.8094,0;3.8909,12.5697,0;3.0218,12.0645,0;3.0244,10.3145,0;0,2.0104,0;3.8905,9.8145,0;2.1524,8.8042,0;3.8939,13.5748,0;6.7601,8.5909,0;-.3457,6.6988,0;.9845,5.5848,0;.2997,7.4694,0;1.6299,6.3555,0;0,5.7604,0;1.2908,7.3017,0;7.2627,7.7264,0;0,3.0104,0;4.755,10.3171,0;5.2576,9.4525,0;0,4.0104,0;5.7601,8.588,0;7.2576,9.4584,0;1.2878,8.3017,0;4.7584,14.0774,0;1,4.0104,0;-1,4.0104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;1.7158,13.8126,0;1.7235,12.3132,0;-1.3012,1.7514,0;1.3012,1.7514,0;4.3304,8.5664,0;3.0302,7.8094,0;3.016,14.5697,0;1.7224,10.0594,0;4.3239,12.3197,0;-.778,6.4475,0;-.6678,7.0812,0;1.4175,5.3348,0;.813,5.1152,0;-.134,7.7182,0;.4684,7.9401,0;2.0636,6.6042,0;1.9509,5.9722,0;-.4922,5.6726,0;1.7833,7.388,0;7.6949,7.9776,0;6.8304,7.4751,0;7.5139,7.2941,0;-.5,3.0104,0;.5,3.0104,0;5.1873,10.5684,0;4.5038,10.7494,0;5.6899,9.7038,0;4.8253,9.2013,0;5.5114,8.1542,0;

Duplicates CHEMBL5187270;CHEMBL5192462

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187250-0005187499/CHEMBL5187270.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187250-0005187499/CHEMBL5187270.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187250-0005187499/CHEMBL5187270.sdf

Formula	C₃₀H₃₂F₃NO₂
MW	495.59
InChIKey	IPVFOWPIFRWVCO-ZYMSVLFVNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	68
Number_Heavy_Atoms	36
Number_Rings	4
Number_Bonds	71
Rotat_Bonds	10
Unbranched_Chain	3
Chiral_Centers	0
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	7.66
logP	7.3778
PSA	38.33
MR	136.879
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-200.50429
PM7_Total_Energy_ev	-6291.70771
PM7_Electronic_Energy_ev	-54319.61789
PM7_Dipole_Debye	5.3583
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.9
PM7_LUMO_Energy_ev	-0.162
PM7_COSMO_Area_square_ang	511.01
PM7_COSMO_Volue_cubic_ang	605.32
PM7_Electron_Affinity_ev	0.162
PM7_Ionization_Energy_ev	8.9
PM7_Energy_Gap_ev	8.738
PM7_Global_Hardness_ev	4.369
PM7_Global_Softness_ev	0.22888532845044632
PM7_Chemical_Potential_ev	-4.531
PM7_Electronigativity_ev	4.531
PM7_Back_Donation_Energy_ev	-1.09225
PM7_Electrophilicity_ev	2.349503433279927
OPENEYE_Name	~{N}-[2-[4-[4-(1,1-difluoro-2-phenyl-ethyl)cyclohexoxy]-2-(3-fluorophenyl)phenyl]ethyl]acetamide
SMILES	c1ccc(cc1)CC(C2CCC(CC2)Oc3ccc(c(c3)c4cccc(c4)F)CCNC(=O)C)(F)F
Canonical_SMILES	CC(=O)NCCc1ccc(cc1c1cccc(c1)F)O[C@@H]1CC[C@H](CC1)C(Cc1ccccc1)(F)F
InChI	1/C30H32F3NO2/c1-21(35)34-17-16-23-10-13-28(19-29(23)24-8-5-9-26(31)18-24)36-27-14-11-25(12-15-27)30(32,33)20-22-6-3-2-4-7-22/h2-10,13,18-19,25,27H,11-12,14-17,20H2,1H3,(H,34,35)/f/h34H
InChI_3D	1S/C30H32F3NO2/c1-21(35)34-17-16-23-10-13-28(19-29(23)24-8-5-9-26(31)18-24)36-27-14-11-25(12-15-27)30(32,33)20-22-6-3-2-4-7-22/h2-10,13,18-19,25,27H,11-12,14-17,20H2,1H3,(H,34,35)/t25-,27-
AuxInfo	1/1/N:26,1,2,3,4,6,7,5,10,8,20,21,9,22,23,28,29,12,11,27,19,15,16,13,24,18,25,17,14,30,34,35,36,31,32,33/E:(3,4)(6,7)(11,12)(14,15)(32,33)/F:m/E:m/rA:68nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOFFFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;d4;s2;d3;;d8;s4;;;s5d12;s11s13;d6s7;s8d14;s9d11;d10s12;;;;s20;s21;s20s21;s22s23;s19;s15;s16;s28;s24s27;s19s29;d19;s17s25;s18;s30;s30;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;s31;/rC:;-.8675,.4975,0;.8675,.4975,0;2.1499,13.5645,0;2.1558,12.5645,0;-.8675,1.5027,0;.8675,1.5027,0;3.8963,8.8145,0;3.0273,8.3094,0;3.019,14.0697,0;2.1554,9.8094,0;3.8909,12.5697,0;3.0218,12.0645,0;3.0244,10.3145,0;0,2.0104,0;3.8905,9.8145,0;2.1524,8.8042,0;3.8939,13.5748,0;6.7601,8.5909,0;-.3457,6.6988,0;.9845,5.5848,0;.2997,7.4694,0;1.6299,6.3555,0;0,5.7604,0;1.2908,7.3017,0;7.2627,7.7264,0;0,3.0104,0;4.755,10.3171,0;5.2576,9.4525,0;0,4.0104,0;5.7601,8.588,0;7.2576,9.4584,0;1.2878,8.3017,0;4.7584,14.0774,0;1,4.0104,0;-1,4.0104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;1.7158,13.8126,0;1.7235,12.3132,0;-1.3012,1.7514,0;1.3012,1.7514,0;4.3304,8.5664,0;3.0302,7.8094,0;3.016,14.5697,0;1.7224,10.0594,0;4.3239,12.3197,0;-.778,6.4475,0;-.6678,7.0812,0;1.4175,5.3348,0;.813,5.1152,0;-.134,7.7182,0;.4684,7.9401,0;2.0636,6.6042,0;1.9509,5.9722,0;-.4922,5.6726,0;1.7833,7.388,0;7.6949,7.9776,0;6.8304,7.4751,0;7.5139,7.2941,0;-.5,3.0104,0;.5,3.0104,0;5.1873,10.5684,0;4.5038,10.7494,0;5.6899,9.7038,0;4.8253,9.2013,0;5.5114,8.1542,0;
Duplicates	CHEMBL5187270;CHEMBL5192462
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187250-0005187499/CHEMBL5187270.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187250-0005187499/CHEMBL5187270.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187250-0005187499/CHEMBL5187270.sdf