CompChem-Database: compound details

CompChem-Database: details for selected entry

DB00472_s0_p0 (489)

Formula C₁₇H₁₈F₃NO

MW 309.33

InChIKey RTHCYVBBDHJXIQ-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 40

Number_Heavy_Atoms 22

Number_Rings 2

Number_Bonds 41

Rotat_Bonds 6

Unbranched_Chain 4

Chiral_Centers 1

ONatoms 2

HB_Donor 1

HB_Acceptor 0

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 4.66

logP 4.8259

PSA 21.26

MR 79.6457

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -154.23364

PM7_Total_Energy_ev -4209.59151

PM7_Electronic_Energy_ev -27423.64482

PM7_Dipole_Debye 6.51373

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.4

PM7_LUMO_Energy_ev -0.318

PM7_COSMO_Area_square_ang 328.56

PM7_COSMO_Volue_cubic_ang 368.9

PM7_Electron_Affinity_ev 0.318

PM7_Ionization_Energy_ev 9.4

PM7_Energy_Gap_ev 9.082

PM7_Global_Hardness_ev 4.541

PM7_Global_Softness_ev 0.22021581149526537

PM7_Chemical_Potential_ev -4.859

PM7_Electronigativity_ev 4.859

PM7_Back_Donation_Energy_ev -1.13525

PM7_Electrophilicity_ev 2.5996345518608237

OPENEYE_Name (3~{S})-~{N}-methyl-3-phenyl-3-[4-(trifluoromethyl)phenoxy]propan-1-amine

SMILES c1ccc(cc1)C(CCNC)Oc2ccc(cc2)C(F)(F)F

Canonical_SMILES CNCC[C@@H](c1ccccc1)Oc1ccc(cc1)C(F)(F)F

InChI 1/C17H18F3NO/c1-21-12-11-16(13-5-3-2-4-6-13)22-15-9-7-14(8-10-15)17(18,19)20/h2-10,16,21H,11-12H2,1H3

InChI_3D 1S/C17H18F3NO/c1-21-12-11-16(13-5-3-2-4-6-13)22-15-9-7-14(8-10-15)17(18,19)20/h2-10,16,21H,11-12H2,1H3/t16-/m0/s1

AuxInfo 1/0/N:13,1,2,3,4,5,6,7,8,9,14,15,10,11,12,16,17,20,21,22,18,19/E:(3,4)(5,6)(7,8)(9,10)(18,19,20)/rA:40cCCCCCCCCCCCCCCCCCNOFFFHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d6;s7;d4s5;s6d7;s8d9;;;s14;s10s14;s11;s13s15;s12s16;s17;s17;s17;s1;s2;s3;s4;s5;s6;s7;s8;s9;s13;s13;s13;s14;s14;s15;s15;s16;s18;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;1.8802,6.2699,0;3.3827,5.4024,0;1.3776,5.3994,0;2.8801,4.5319,0;0,2.0104,0;2.8802,6.267,0;1.875,4.5259,0;-2.5,3.1444,0;0,4.0104,0;-1,4.0104,0;0,3.0104,0;3.3802,7.133,0;-2,4.0104,0;1,3.0104,0;4.2462,6.633,0;2.5142,7.633,0;3.8802,7.9991,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;1.6308,6.7033,0;3.8827,5.4031,0;.8776,5.4009,0;3.1314,4.0996,0;-2.933,3.3944,0;-2.067,2.8944,0;-2.75,2.7114,0;.5,4.0104,0;0,4.5104,0;-1,3.5104,0;-1,4.5104,0;-.5,3.0104,0;-2.25,4.4434,0;

Duplicates DB00472_s0_p0;DB08472_p0;DB08544_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000250-0000000499/DB00472_s0_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000250-0000000499/DB00472_s0_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000250-0000000499/DB00472_s0_p0.sdf

Formula	C₁₇H₁₈F₃NO
MW	309.33
InChIKey	RTHCYVBBDHJXIQ-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	40
Number_Heavy_Atoms	22
Number_Rings	2
Number_Bonds	41
Rotat_Bonds	6
Unbranched_Chain	4
Chiral_Centers	1
ONatoms	2
HB_Donor	1
HB_Acceptor	0
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	4.66
logP	4.8259
PSA	21.26
MR	79.6457
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-154.23364
PM7_Total_Energy_ev	-4209.59151
PM7_Electronic_Energy_ev	-27423.64482
PM7_Dipole_Debye	6.51373
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.4
PM7_LUMO_Energy_ev	-0.318
PM7_COSMO_Area_square_ang	328.56
PM7_COSMO_Volue_cubic_ang	368.9
PM7_Electron_Affinity_ev	0.318
PM7_Ionization_Energy_ev	9.4
PM7_Energy_Gap_ev	9.082
PM7_Global_Hardness_ev	4.541
PM7_Global_Softness_ev	0.22021581149526537
PM7_Chemical_Potential_ev	-4.859
PM7_Electronigativity_ev	4.859
PM7_Back_Donation_Energy_ev	-1.13525
PM7_Electrophilicity_ev	2.5996345518608237
OPENEYE_Name	(3~{S})-~{N}-methyl-3-phenyl-3-[4-(trifluoromethyl)phenoxy]propan-1-amine
SMILES	c1ccc(cc1)C(CCNC)Oc2ccc(cc2)C(F)(F)F
Canonical_SMILES	CNCC[C@@H](c1ccccc1)Oc1ccc(cc1)C(F)(F)F
InChI	1/C17H18F3NO/c1-21-12-11-16(13-5-3-2-4-6-13)22-15-9-7-14(8-10-15)17(18,19)20/h2-10,16,21H,11-12H2,1H3
InChI_3D	1S/C17H18F3NO/c1-21-12-11-16(13-5-3-2-4-6-13)22-15-9-7-14(8-10-15)17(18,19)20/h2-10,16,21H,11-12H2,1H3/t16-/m0/s1
AuxInfo	1/0/N:13,1,2,3,4,5,6,7,8,9,14,15,10,11,12,16,17,20,21,22,18,19/E:(3,4)(5,6)(7,8)(9,10)(18,19,20)/rA:40cCCCCCCCCCCCCCCCCCNOFFFHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d6;s7;d4s5;s6d7;s8d9;;;s14;s10s14;s11;s13s15;s12s16;s17;s17;s17;s1;s2;s3;s4;s5;s6;s7;s8;s9;s13;s13;s13;s14;s14;s15;s15;s16;s18;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;1.8802,6.2699,0;3.3827,5.4024,0;1.3776,5.3994,0;2.8801,4.5319,0;0,2.0104,0;2.8802,6.267,0;1.875,4.5259,0;-2.5,3.1444,0;0,4.0104,0;-1,4.0104,0;0,3.0104,0;3.3802,7.133,0;-2,4.0104,0;1,3.0104,0;4.2462,6.633,0;2.5142,7.633,0;3.8802,7.9991,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;1.6308,6.7033,0;3.8827,5.4031,0;.8776,5.4009,0;3.1314,4.0996,0;-2.933,3.3944,0;-2.067,2.8944,0;-2.75,2.7114,0;.5,4.0104,0;0,4.5104,0;-1,3.5104,0;-1,4.5104,0;-.5,3.0104,0;-2.25,4.4434,0;
Duplicates	DB00472_s0_p0;DB08472_p0;DB08544_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000250-0000000499/DB00472_s0_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000250-0000000499/DB00472_s0_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000250-0000000499/DB00472_s0_p0.sdf