CompChem-Database: compound details

CompChem-Database: details for selected entry

DB07798_p7 (7281)

Formula C₁₃H₁₇F₄N₂O₂S

MW 341.35

InChIKey BBUDQLKRZPRPFD-POVMYIAVNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 39

Number_Heavy_Atoms 22

Number_Rings 2

Number_Bonds 40

Rotat_Bonds 5

Unbranched_Chain 3

Chiral_Centers 1

ONatoms 4

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 2.11

logP 3.9158

PSA 71.16

MR 77.3051

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -105.24239

PM7_Total_Energy_ev -4822.42316

PM7_Electronic_Energy_ev -30251.4825

PM7_Dipole_Debye 19.61035

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.648

PM7_LUMO_Energy_ev -4.326

PM7_COSMO_Area_square_ang 322.73

PM7_COSMO_Volue_cubic_ang 360.78

PM7_Electron_Affinity_ev 4.326

PM7_Ionization_Energy_ev 12.648

PM7_Energy_Gap_ev 8.322

PM7_Global_Hardness_ev 4.161

PM7_Global_Softness_ev 0.2403268445085316

PM7_Chemical_Potential_ev -8.487

PM7_Electronigativity_ev 8.487

PM7_Back_Donation_Energy_ev -1.04025

PM7_Electrophilicity_ev 8.655271449170872

OPENEYE_Name (3~{R})-3-(fluoromethyl)-~{N}-(3,3,3-trifluoropropyl)-1,2,3,4-tetrahydroisoquinolin-2-ium-7-sulfonamide

SMILES c1cc(cc2c1CC([NH2+]C2)CF)S(=O)(=O)NCCC(F)(F)F

Canonical_SMILES FC[C@@H]1[NH2+]Cc2c(C1)ccc(c2)S(=O)(=O)NCCC(F)(F)F

InChI 1/C13H16F4N2O2S/c14-7-11-5-9-1-2-12(6-10(9)8-18-11)22(20,21)19-4-3-13(15,16)17/h1-2,6,11,18-19H,3-5,7-8H2/p+1/fC13H17F4N2O2S/h18H/q+1

InChI_3D 1S/C13H16F4N2O2S/c14-7-11-5-9-1-2-12(6-10(9)8-18-11)22(20,21)19-4-3-13(15,16)17/h1-2,6,11,18-19H,3-5,7-8H2/p+1/t11-/m1/s1

AuxInfo 1/1/N:1,2,11,12,7,3,10,8,4,5,9,6,13,18,19,20,21,14,15,16,17,22/E:(15,16,17)(20,21)/F:m/E:m/CRV:22.6/rA:39cCCCCCCCCCCCCCN+NOOFFFFSHHHHHHHHHHHHHHHHH/rB:d1;;s1;s3d4;s2d3;s4;s5;s7;s9;;s11;s11;s8s9;s12;;;s10;s13;s13;s13;s6s15d16d17;s1;s2;s3;s7;s7;s8;s8;s9;s10;s10;s11;s11;s12;s12;s14;s15;s14;/rC:.8707,-.4993,0;;.8707,1.5185,0;1.7371,0,0;1.7414,1.0089,0;0,1.0089,0;2.6039,-.5053,0;2.6125,1.5125,0;3.4805,-.0073,0;5.2055,.2877,0;-1.7409,4.0038,0;-1.738,3.0038,0;-1.7439,5.0038,0;3.4848,1.0014,0;-1.735,2.0038,0;-1.3649,.6388,0;-.3701,2.3738,0;6.1912,.4562,0;-2.7439,5.0008,0;-.7439,5.0067,0;-1.7469,6.0037,0;-.8675,1.5063,0;.8712,-.9993,0;-.4326,-.2506,0;.8707,2.0185,0;2.923,-.8903,0;2.2806,-.8867,0;2.2918,1.8961,0;2.9355,1.8942,0;3.6487,-.4782,0;5.1212,.7805,0;5.2897,-.2052,0;-2.2409,4.0023,0;-1.2409,4.0052,0;-1.238,3.0052,0;-2.238,3.0023,0;3.6585,1.4703,0;-2.1673,1.7525,0;3.9768,.9121,0;

Duplicates DB07798_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/DB07798_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/DB07798_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/DB07798_p7.sdf

Formula	C₁₃H₁₇F₄N₂O₂S
MW	341.35
InChIKey	BBUDQLKRZPRPFD-POVMYIAVNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	39
Number_Heavy_Atoms	22
Number_Rings	2
Number_Bonds	40
Rotat_Bonds	5
Unbranched_Chain	3
Chiral_Centers	1
ONatoms	4
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	2.11
logP	3.9158
PSA	71.16
MR	77.3051
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-105.24239
PM7_Total_Energy_ev	-4822.42316
PM7_Electronic_Energy_ev	-30251.4825
PM7_Dipole_Debye	19.61035
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.648
PM7_LUMO_Energy_ev	-4.326
PM7_COSMO_Area_square_ang	322.73
PM7_COSMO_Volue_cubic_ang	360.78
PM7_Electron_Affinity_ev	4.326
PM7_Ionization_Energy_ev	12.648
PM7_Energy_Gap_ev	8.322
PM7_Global_Hardness_ev	4.161
PM7_Global_Softness_ev	0.2403268445085316
PM7_Chemical_Potential_ev	-8.487
PM7_Electronigativity_ev	8.487
PM7_Back_Donation_Energy_ev	-1.04025
PM7_Electrophilicity_ev	8.655271449170872
OPENEYE_Name	(3~{R})-3-(fluoromethyl)-~{N}-(3,3,3-trifluoropropyl)-1,2,3,4-tetrahydroisoquinolin-2-ium-7-sulfonamide
SMILES	c1cc(cc2c1CC([NH2+]C2)CF)S(=O)(=O)NCCC(F)(F)F
Canonical_SMILES	FC[C@@H]1[NH2+]Cc2c(C1)ccc(c2)S(=O)(=O)NCCC(F)(F)F
InChI	1/C13H16F4N2O2S/c14-7-11-5-9-1-2-12(6-10(9)8-18-11)22(20,21)19-4-3-13(15,16)17/h1-2,6,11,18-19H,3-5,7-8H2/p+1/fC13H17F4N2O2S/h18H/q+1
InChI_3D	1S/C13H16F4N2O2S/c14-7-11-5-9-1-2-12(6-10(9)8-18-11)22(20,21)19-4-3-13(15,16)17/h1-2,6,11,18-19H,3-5,7-8H2/p+1/t11-/m1/s1
AuxInfo	1/1/N:1,2,11,12,7,3,10,8,4,5,9,6,13,18,19,20,21,14,15,16,17,22/E:(15,16,17)(20,21)/F:m/E:m/CRV:22.6/rA:39cCCCCCCCCCCCCCN+NOOFFFFSHHHHHHHHHHHHHHHHH/rB:d1;;s1;s3d4;s2d3;s4;s5;s7;s9;;s11;s11;s8s9;s12;;;s10;s13;s13;s13;s6s15d16d17;s1;s2;s3;s7;s7;s8;s8;s9;s10;s10;s11;s11;s12;s12;s14;s15;s14;/rC:.8707,-.4993,0;;.8707,1.5185,0;1.7371,0,0;1.7414,1.0089,0;0,1.0089,0;2.6039,-.5053,0;2.6125,1.5125,0;3.4805,-.0073,0;5.2055,.2877,0;-1.7409,4.0038,0;-1.738,3.0038,0;-1.7439,5.0038,0;3.4848,1.0014,0;-1.735,2.0038,0;-1.3649,.6388,0;-.3701,2.3738,0;6.1912,.4562,0;-2.7439,5.0008,0;-.7439,5.0067,0;-1.7469,6.0037,0;-.8675,1.5063,0;.8712,-.9993,0;-.4326,-.2506,0;.8707,2.0185,0;2.923,-.8903,0;2.2806,-.8867,0;2.2918,1.8961,0;2.9355,1.8942,0;3.6487,-.4782,0;5.1212,.7805,0;5.2897,-.2052,0;-2.2409,4.0023,0;-1.2409,4.0052,0;-1.238,3.0052,0;-2.238,3.0023,0;3.6585,1.4703,0;-2.1673,1.7525,0;3.9768,.9121,0;
Duplicates	DB07798_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/DB07798_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/DB07798_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/DB07798_p7.sdf