CompChem-Database: compound details

CompChem-Database: details for selected entry

DB00508_p7 (543)

Formula C₁₈H₂₀F₃N₂S

MW 353.43

InChIKey XSCGXQMFQXDFCW-QVSYJFPLNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 44

Number_Heavy_Atoms 24

Number_Rings 3

Number_Bonds 46

Rotat_Bonds 4

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 2

HB_Donor 1

HB_Acceptor 0

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 4.87

logP 3.9077

PSA 32.98

MR 96.3287

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 43.92874

PM7_Total_Energy_ev -4420.75135

PM7_Electronic_Energy_ev -32288.64987

PM7_Dipole_Debye 17.40091

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.239

PM7_LUMO_Energy_ev -4.068

PM7_COSMO_Area_square_ang 343.13

PM7_COSMO_Volue_cubic_ang 406.77

PM7_Electron_Affinity_ev 4.068

PM7_Ionization_Energy_ev 10.239

PM7_Energy_Gap_ev 6.171

PM7_Global_Hardness_ev 3.0855

PM7_Global_Softness_ev 0.3240965807810728

PM7_Chemical_Potential_ev -7.1535

PM7_Electronigativity_ev 7.1535

PM7_Back_Donation_Energy_ev -0.771375

PM7_Electrophilicity_ev 8.292426227515799

OPENEYE_Name dimethyl-[3-[2-(trifluoromethyl)phenothiazin-10-yl]propyl]ammonium

SMILES c1ccc2c(c1)N(c3cc(ccc3S2)C(F)(F)F)CCC[NH+](C)C

Canonical_SMILES C[NH+](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/p+1/fC18H20F3N2S/h22H/q+1

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/p+1

AuxInfo 1/1/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)/F:m/E:m/rA:44nCCCCCCCCCCCCCCCCCCNN+FFFSHHHHHHHHHHHHHHHHHHHH/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;s20;/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;1.5885,5.254,0;2.5858,6.2567,0;2.5939,3.2567,0;2.5965,2.2567,0;2.5912,4.2567,0;6.0818,.5022,0;2.6012,.5067,0;2.5885,5.2567,0;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;1.5898,4.754,0;1.5872,5.754,0;1.0885,5.2527,0;2.0858,6.2553,0;3.0858,6.258,0;2.5845,6.7567,0;2.0939,3.2554,0;3.0939,3.258,0;2.0965,2.2554,0;3.0965,2.258,0;2.0912,4.2554,0;3.0912,4.258,0;3.0885,5.258,0;

Duplicates DB00508_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/DB00508_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/DB00508_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/DB00508_p7.sdf

Formula	C₁₈H₂₀F₃N₂S
MW	353.43
InChIKey	XSCGXQMFQXDFCW-QVSYJFPLNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	44
Number_Heavy_Atoms	24
Number_Rings	3
Number_Bonds	46
Rotat_Bonds	4
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	2
HB_Donor	1
HB_Acceptor	0
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	4.87
logP	3.9077
PSA	32.98
MR	96.3287
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	43.92874
PM7_Total_Energy_ev	-4420.75135
PM7_Electronic_Energy_ev	-32288.64987
PM7_Dipole_Debye	17.40091
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.239
PM7_LUMO_Energy_ev	-4.068
PM7_COSMO_Area_square_ang	343.13
PM7_COSMO_Volue_cubic_ang	406.77
PM7_Electron_Affinity_ev	4.068
PM7_Ionization_Energy_ev	10.239
PM7_Energy_Gap_ev	6.171
PM7_Global_Hardness_ev	3.0855
PM7_Global_Softness_ev	0.3240965807810728
PM7_Chemical_Potential_ev	-7.1535
PM7_Electronigativity_ev	7.1535
PM7_Back_Donation_Energy_ev	-0.771375
PM7_Electrophilicity_ev	8.292426227515799
OPENEYE_Name	dimethyl-[3-[2-(trifluoromethyl)phenothiazin-10-yl]propyl]ammonium
SMILES	c1ccc2c(c1)N(c3cc(ccc3S2)C(F)(F)F)CCC[NH+](C)C
Canonical_SMILES	C[NH+](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/p+1/fC18H20F3N2S/h22H/q+1
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/p+1
AuxInfo	1/1/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)/F:m/E:m/rA:44nCCCCCCCCCCCCCCCCCCNN+FFFSHHHHHHHHHHHHHHHHHHHH/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;s20;/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;1.5885,5.254,0;2.5858,6.2567,0;2.5939,3.2567,0;2.5965,2.2567,0;2.5912,4.2567,0;6.0818,.5022,0;2.6012,.5067,0;2.5885,5.2567,0;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;1.5898,4.754,0;1.5872,5.754,0;1.0885,5.2527,0;2.0858,6.2553,0;3.0858,6.258,0;2.5845,6.7567,0;2.0939,3.2554,0;3.0939,3.258,0;2.0965,2.2554,0;3.0965,2.258,0;2.0912,4.2554,0;3.0912,4.258,0;3.0885,5.258,0;
Duplicates	DB00508_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/DB00508_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/DB00508_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/DB00508_p7.sdf