CompChem-Database: compound details

CompChem-Database: details for selected entry

DB00508_p0 (542)

Formula C₁₈H₁₉F₃N₂S

MW 352.42

InChIKey XSCGXQMFQXDFCW-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 43

Number_Heavy_Atoms 24

Number_Rings 3

Number_Bonds 45

Rotat_Bonds 4

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 2

HB_Donor 0

HB_Acceptor 0

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 4.87

logP 5.3248

PSA 31.78

MR 95.071

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -101.84005

PM7_Total_Energy_ev -4413.76311

PM7_Electronic_Energy_ev -31734.16072

PM7_Dipole_Debye 4.57385

PM7_Point_Group C1

PM7_HOMO_Energy_ev -7.81

PM7_LUMO_Energy_ev -0.814

PM7_COSMO_Area_square_ang 340.46

PM7_COSMO_Volue_cubic_ang 404.75

PM7_Electron_Affinity_ev 0.814

PM7_Ionization_Energy_ev 7.81

PM7_Energy_Gap_ev 6.996

PM7_Global_Hardness_ev 3.498

PM7_Global_Softness_ev 0.2858776443682104

PM7_Chemical_Potential_ev -4.312

PM7_Electronigativity_ev 4.312

PM7_Back_Donation_Energy_ev -0.8745

PM7_Electrophilicity_ev 2.6577106918238993

OPENEYE_Name ~{N},~{N}-dimethyl-3-[2-(trifluoromethyl)phenothiazin-10-yl]propan-1-amine

SMILES c1ccc2c(c1)N(c3cc(ccc3S2)C(F)(F)F)CCCN(C)C

Canonical_SMILES CN(CCCN1c2ccccc2Sc2c1cc(cc2)C(F)(F)F)C

InChI 1/C18H19F3N2S/c1-22(2)10-5-11-23-14-6-3-4-7-16(14)24-17-9-8-13(12-15(17)23)18(19,20)21/h3-4,6-9,12H,5,10-11H2,1-2H3

InChI_3D 1S/C18H19F3N2S/c1-22(2)10-5-11-23-14-6-3-4-7-16(14)24-17-9-8-13(12-15(17)23)18(19,20)21/h3-4,6-9,12H,5,10-11H2,1-2H3

AuxInfo 1/0/N:13,14,1,2,15,4,5,3,6,17,16,7,8,9,10,11,12,18,21,22,23,20,19,24/E:(1,2)(19,20,21)/rA:43nCCCCCCCCCCCCCCCCCCNNFFFSHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;s2;d3;;s3d7;d4;s7;d5s9;s6d10;;;;s15;s15;s8;s9s10s16;s13s14s17;s18;s18;s18;s11s12;s1;s2;s3;s4;s5;s6;s7;s13;s13;s13;s14;s14;s14;s15;s15;s16;s16;s17;s17;/rC:;0,-1.0057,0;5.2158,-1.0053,0;.8679,.5079,0;.8679,-1.5033,0;4.3422,-1.5068,0;4.3415,.5094,0;5.2154,.0028,0;1.7358,0,0;3.4735,.0022,0;1.7371,-1.0057,0;3.4738,-1.0059,0;3.4552,5.009,0;1.7232,5.0044,0;2.5959,2.5067,0;2.5985,1.5067,0;2.5932,3.5067,0;6.0818,.5022,0;2.6012,.5067,0;2.5905,4.5067,0;5.5824,1.3686,0;6.5812,-.3642,0;6.9481,1.0016,0;2.6038,-1.5046,0;-.4337,.2487,0;-.4326,-1.2564,0;5.6486,-1.2557,0;.8679,1.0079,0;.8677,-2.0033,0;4.3417,-2.0068,0;4.3406,1.0094,0;3.204,5.4413,0;3.7064,4.5767,0;3.8875,5.2602,0;1.972,5.438,0;1.4743,4.5707,0;1.2895,5.2532,0;2.0959,2.5054,0;3.0959,2.508,0;3.0985,1.508,0;2.0985,1.5054,0;2.0932,3.5054,0;3.0932,3.508,0;

Duplicates DB00508_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/DB00508_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/DB00508_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/DB00508_p0.sdf

Formula	C₁₈H₁₉F₃N₂S
MW	352.42
InChIKey	XSCGXQMFQXDFCW-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	43
Number_Heavy_Atoms	24
Number_Rings	3
Number_Bonds	45
Rotat_Bonds	4
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	2
HB_Donor	0
HB_Acceptor	0
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	4.87
logP	5.3248
PSA	31.78
MR	95.071
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-101.84005
PM7_Total_Energy_ev	-4413.76311
PM7_Electronic_Energy_ev	-31734.16072
PM7_Dipole_Debye	4.57385
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-7.81
PM7_LUMO_Energy_ev	-0.814
PM7_COSMO_Area_square_ang	340.46
PM7_COSMO_Volue_cubic_ang	404.75
PM7_Electron_Affinity_ev	0.814
PM7_Ionization_Energy_ev	7.81
PM7_Energy_Gap_ev	6.996
PM7_Global_Hardness_ev	3.498
PM7_Global_Softness_ev	0.2858776443682104
PM7_Chemical_Potential_ev	-4.312
PM7_Electronigativity_ev	4.312
PM7_Back_Donation_Energy_ev	-0.8745
PM7_Electrophilicity_ev	2.6577106918238993
OPENEYE_Name	~{N},~{N}-dimethyl-3-[2-(trifluoromethyl)phenothiazin-10-yl]propan-1-amine
SMILES	c1ccc2c(c1)N(c3cc(ccc3S2)C(F)(F)F)CCCN(C)C
Canonical_SMILES	CN(CCCN1c2ccccc2Sc2c1cc(cc2)C(F)(F)F)C
InChI	1/C18H19F3N2S/c1-22(2)10-5-11-23-14-6-3-4-7-16(14)24-17-9-8-13(12-15(17)23)18(19,20)21/h3-4,6-9,12H,5,10-11H2,1-2H3
InChI_3D	1S/C18H19F3N2S/c1-22(2)10-5-11-23-14-6-3-4-7-16(14)24-17-9-8-13(12-15(17)23)18(19,20)21/h3-4,6-9,12H,5,10-11H2,1-2H3
AuxInfo	1/0/N:13,14,1,2,15,4,5,3,6,17,16,7,8,9,10,11,12,18,21,22,23,20,19,24/E:(1,2)(19,20,21)/rA:43nCCCCCCCCCCCCCCCCCCNNFFFSHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;s2;d3;;s3d7;d4;s7;d5s9;s6d10;;;;s15;s15;s8;s9s10s16;s13s14s17;s18;s18;s18;s11s12;s1;s2;s3;s4;s5;s6;s7;s13;s13;s13;s14;s14;s14;s15;s15;s16;s16;s17;s17;/rC:;0,-1.0057,0;5.2158,-1.0053,0;.8679,.5079,0;.8679,-1.5033,0;4.3422,-1.5068,0;4.3415,.5094,0;5.2154,.0028,0;1.7358,0,0;3.4735,.0022,0;1.7371,-1.0057,0;3.4738,-1.0059,0;3.4552,5.009,0;1.7232,5.0044,0;2.5959,2.5067,0;2.5985,1.5067,0;2.5932,3.5067,0;6.0818,.5022,0;2.6012,.5067,0;2.5905,4.5067,0;5.5824,1.3686,0;6.5812,-.3642,0;6.9481,1.0016,0;2.6038,-1.5046,0;-.4337,.2487,0;-.4326,-1.2564,0;5.6486,-1.2557,0;.8679,1.0079,0;.8677,-2.0033,0;4.3417,-2.0068,0;4.3406,1.0094,0;3.204,5.4413,0;3.7064,4.5767,0;3.8875,5.2602,0;1.972,5.438,0;1.4743,4.5707,0;1.2895,5.2532,0;2.0959,2.5054,0;3.0959,2.508,0;3.0985,1.508,0;2.0985,1.5054,0;2.0932,3.5054,0;3.0932,3.508,0;
Duplicates	DB00508_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/DB00508_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/DB00508_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/DB00508_p0.sdf