CompChem-Database: compound details

CompChem-Database: details for selected entry

DB07619 (7097)

Formula C₂₄H₂₇F₃N₂O₂

MW 432.49

InChIKey FLRYWTWLHWACRP-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 58

Number_Heavy_Atoms 31

Number_Rings 4

Number_Bonds 61

Rotat_Bonds 7

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 4

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 4.61

logP 5.1824

PSA 53.43

MR 111.858

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -183.63443

PM7_Total_Energy_ev -5672.39571

PM7_Electronic_Energy_ev -45913.81062

PM7_Dipole_Debye 5.3262

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.522

PM7_LUMO_Energy_ev -0.763

PM7_COSMO_Area_square_ang 420.74

PM7_COSMO_Volue_cubic_ang 516.63

PM7_Electron_Affinity_ev 0.763

PM7_Ionization_Energy_ev 9.522

PM7_Energy_Gap_ev 8.759

PM7_Global_Hardness_ev 4.3795

PM7_Global_Softness_ev 0.22833656810138145

PM7_Chemical_Potential_ev -5.1425

PM7_Electronigativity_ev 5.1425

PM7_Back_Donation_Energy_ev -1.094875

PM7_Electrophilicity_ev 3.0192152357575064

OPENEYE_Name ~{N}-cyclopropyl-~{N}-[4-(3-pyridyl)cyclohexyl]-4-[(1~{S})-2,2,2-trifluoro-1-hydroxy-1-methyl-ethyl]benzamide

SMILES c1cc(cnc1)C2CCC(CC2)N(C(=O)c3ccc(cc3)C(C)(C(F)(F)F)O)C4CC4

Canonical_SMILES O=C(N([C@@H]1CC[C@H](CC1)c1cccnc1)C1CC1)c1ccc(cc1)[C@@](C(F)(F)F)(O)C

InChI 1/C24H27F3N2O2/c1-23(31,24(25,26)27)19-8-4-17(5-9-19)22(30)29(21-12-13-21)20-10-6-16(7-11-20)18-3-2-14-28-15-18/h2-5,8-9,14-16,20-21,31H,6-7,10-13H2,1H3

InChI_3D 1S/C24H27F3N2O2/c1-23(31,24(25,26)27)19-8-4-17(5-9-19)22(30)29(21-12-13-21)20-10-6-16(7-11-20)18-3-2-14-28-15-18/h2-5,8-9,14-16,20-21,31H,6-7,10-13H2,1H3/t16-,20-,23-/m0/s1

AuxInfo 1/0/N:22,1,4,2,3,13,14,5,6,15,16,17,18,7,8,19,9,10,11,20,21,12,23,24,29,30,31,25,26,27,28/E:(4,5)(6,7)(8,9)(10,11)(12,13)(25,26,27)/rA:58cCCCCCCCCCCCCCCCCCCCCCCCCNNOOFFFHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;d2;s3;s1;;s2d3;s4d8;s5d6;s9;;;s13;s14;;s17;s10s13s14;s15s16;s17s18;;s11s22;s23;d7s8;s12s20s21;d12;s23;s24;s24;s24;s1;s2;s3;s4;s5;s6;s7;s8;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s20;s21;s22;s22;s22;s28;/rC:-.8675,.4975,0;5.8847,1.8305,0;7.6197,1.8229,0;;5.8891,2.8357,0;7.6241,2.828,0;-.8675,1.5027,0;.8675,1.5027,0;6.75,1.3292,0;.8675,.4975,0;6.7589,3.3395,0;6.7424,-.4208,0;3.0205,-1.1492,0;2.7233,.5602,0;4.0108,-.977,0;3.7137,.7323,0;6.8523,-2.846,0;6.2064,-3.6095,0;2.3818,-.3797,0;4.3625,-.0354,0;5.8665,-2.667,0;7.7665,5.0851,0;6.7665,5.0895,0;6.7709,6.0895,0;0,2.0104,0;5.8742,-.917,0;7.6062,-.9246,0;5.7665,5.0939,0;5.7709,6.0939,0;7.7709,6.0851,0;6.7753,7.0895,0;-1.3001,.2469,0;5.451,1.5817,0;8.0513,1.5703,0;0,-.5,0;5.4565,3.0863,0;8.059,3.0749,0;-1.3012,1.7514,0;1.3012,1.7514,0;2.5864,-1.3973,0;3.1899,-1.6196,0;2.7241,1.0602,0;2.231,.6473,0;4.0087,-1.477,0;4.5027,-1.067,0;4.1463,.983,0;3.5429,1.2023,0;7.2842,-3.0979,0;7.0255,-2.377,0;5.7726,-3.858,0;6.5264,-3.9937,0;2.0591,-.7616,0;4.684,.3475,0;5.3738,-2.752,0;7.7687,5.5851,0;7.7643,4.5851,0;8.2665,5.0829,0;5.5146,4.662,0;

Duplicates DB07619

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/DB07619.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/DB07619.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/DB07619.sdf

Formula	C₂₄H₂₇F₃N₂O₂
MW	432.49
InChIKey	FLRYWTWLHWACRP-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	58
Number_Heavy_Atoms	31
Number_Rings	4
Number_Bonds	61
Rotat_Bonds	7
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	4
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	4.61
logP	5.1824
PSA	53.43
MR	111.858
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-183.63443
PM7_Total_Energy_ev	-5672.39571
PM7_Electronic_Energy_ev	-45913.81062
PM7_Dipole_Debye	5.3262
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.522
PM7_LUMO_Energy_ev	-0.763
PM7_COSMO_Area_square_ang	420.74
PM7_COSMO_Volue_cubic_ang	516.63
PM7_Electron_Affinity_ev	0.763
PM7_Ionization_Energy_ev	9.522
PM7_Energy_Gap_ev	8.759
PM7_Global_Hardness_ev	4.3795
PM7_Global_Softness_ev	0.22833656810138145
PM7_Chemical_Potential_ev	-5.1425
PM7_Electronigativity_ev	5.1425
PM7_Back_Donation_Energy_ev	-1.094875
PM7_Electrophilicity_ev	3.0192152357575064
OPENEYE_Name	~{N}-cyclopropyl-~{N}-[4-(3-pyridyl)cyclohexyl]-4-[(1~{S})-2,2,2-trifluoro-1-hydroxy-1-methyl-ethyl]benzamide
SMILES	c1cc(cnc1)C2CCC(CC2)N(C(=O)c3ccc(cc3)C(C)(C(F)(F)F)O)C4CC4
Canonical_SMILES	O=C(N([C@@H]1CC[C@H](CC1)c1cccnc1)C1CC1)c1ccc(cc1)[C@@](C(F)(F)F)(O)C
InChI	1/C24H27F3N2O2/c1-23(31,24(25,26)27)19-8-4-17(5-9-19)22(30)29(21-12-13-21)20-10-6-16(7-11-20)18-3-2-14-28-15-18/h2-5,8-9,14-16,20-21,31H,6-7,10-13H2,1H3
InChI_3D	1S/C24H27F3N2O2/c1-23(31,24(25,26)27)19-8-4-17(5-9-19)22(30)29(21-12-13-21)20-10-6-16(7-11-20)18-3-2-14-28-15-18/h2-5,8-9,14-16,20-21,31H,6-7,10-13H2,1H3/t16-,20-,23-/m0/s1
AuxInfo	1/0/N:22,1,4,2,3,13,14,5,6,15,16,17,18,7,8,19,9,10,11,20,21,12,23,24,29,30,31,25,26,27,28/E:(4,5)(6,7)(8,9)(10,11)(12,13)(25,26,27)/rA:58cCCCCCCCCCCCCCCCCCCCCCCCCNNOOFFFHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;d2;s3;s1;;s2d3;s4d8;s5d6;s9;;;s13;s14;;s17;s10s13s14;s15s16;s17s18;;s11s22;s23;d7s8;s12s20s21;d12;s23;s24;s24;s24;s1;s2;s3;s4;s5;s6;s7;s8;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s20;s21;s22;s22;s22;s28;/rC:-.8675,.4975,0;5.8847,1.8305,0;7.6197,1.8229,0;;5.8891,2.8357,0;7.6241,2.828,0;-.8675,1.5027,0;.8675,1.5027,0;6.75,1.3292,0;.8675,.4975,0;6.7589,3.3395,0;6.7424,-.4208,0;3.0205,-1.1492,0;2.7233,.5602,0;4.0108,-.977,0;3.7137,.7323,0;6.8523,-2.846,0;6.2064,-3.6095,0;2.3818,-.3797,0;4.3625,-.0354,0;5.8665,-2.667,0;7.7665,5.0851,0;6.7665,5.0895,0;6.7709,6.0895,0;0,2.0104,0;5.8742,-.917,0;7.6062,-.9246,0;5.7665,5.0939,0;5.7709,6.0939,0;7.7709,6.0851,0;6.7753,7.0895,0;-1.3001,.2469,0;5.451,1.5817,0;8.0513,1.5703,0;0,-.5,0;5.4565,3.0863,0;8.059,3.0749,0;-1.3012,1.7514,0;1.3012,1.7514,0;2.5864,-1.3973,0;3.1899,-1.6196,0;2.7241,1.0602,0;2.231,.6473,0;4.0087,-1.477,0;4.5027,-1.067,0;4.1463,.983,0;3.5429,1.2023,0;7.2842,-3.0979,0;7.0255,-2.377,0;5.7726,-3.858,0;6.5264,-3.9937,0;2.0591,-.7616,0;4.684,.3475,0;5.3738,-2.752,0;7.7687,5.5851,0;7.7643,4.5851,0;8.2665,5.0829,0;5.5146,4.662,0;
Duplicates	DB07619
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/DB07619.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/DB07619.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/DB07619.sdf