CompChem-Database: compound details

CompChem-Database: details for selected entry

DB13457_s0_p7 (11203)

Formula C₁₄H₁₉F₃NO

MW 274.31

InChIKey FVYUQFQCEOZYHZ-QAACZOHKNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 38

Number_Heavy_Atoms 19

Number_Rings 2

Number_Bonds 39

Rotat_Bonds 2

Unbranched_Chain 1

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 3.28

logP 3.6392

PSA 13.67

MR 71.9967

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -36.15549

PM7_Total_Energy_ev -3848.58419

PM7_Electronic_Energy_ev -24194.53832

PM7_Dipole_Debye 17.88374

PM7_Point_Group C1

PM7_HOMO_Energy_ev -13.026

PM7_LUMO_Energy_ev -4.064

PM7_COSMO_Area_square_ang 294.14

PM7_COSMO_Volue_cubic_ang 327.07

PM7_Electron_Affinity_ev 4.064

PM7_Ionization_Energy_ev 13.026

PM7_Energy_Gap_ev 8.962

PM7_Global_Hardness_ev 4.481

PM7_Global_Softness_ev 0.2231644722160232

PM7_Chemical_Potential_ev -8.545

PM7_Electronigativity_ev 8.545

PM7_Back_Donation_Energy_ev -1.12025

PM7_Electrophilicity_ev 8.147402923454585

OPENEYE_Name (2~{S},4~{S})-4-isopropyl-2-[3-(trifluoromethyl)phenyl]morpholin-4-ium

SMILES c1cc(cc(c1)C(F)(F)F)C2C[NH+](CCO2)C(C)C

Canonical_SMILES CC([N@H+]1CCO[C@H](C1)c1cccc(c1)C(F)(F)F)C

InChI 1/C14H18F3NO/c1-10(2)18-6-7-19-13(9-18)11-4-3-5-12(8-11)14(15,16)17/h3-5,8,10,13H,6-7,9H2,1-2H3/p+1/fC14H19F3NO/h18H/q+1

InChI_3D 1S/C14H18F3NO/c1-10(2)18-6-7-19-13(9-18)11-4-3-5-12(8-11)14(15,16)17/h3-5,8,10,13H,6-7,9H2,1-2H3/p+1/t13-/m1/s1

AuxInfo 1/1/N:11,12,1,2,3,7,9,4,8,13,5,6,10,14,17,18,19,15,16/E:(1,2)(15,16,17)/F:m/E:m/rA:38cCCCCCCCCCCCCCCN+OFFFHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2d4;d3s4;;;s7;s5s8;;;s11s12;s6;s7s8s13;s9s10;s14;s14;s14;s1;s2;s3;s4;s7;s7;s8;s8;s9;s9;s10;s11;s11;s11;s12;s12;s12;s13;s15;/rC:1.7837,3.6529,0;1.442,2.7131,0;2.774,3.825,0;3.0711,2.1156,0;2.0807,1.9435,0;3.4228,3.0572,0;;1.735,0,0;0,1.0052,0;1.735,1.0052,0;2.6331,-2.6058,0;1.2244,-2.4812,0;1.9911,-1.8392,0;4.408,3.2284,0;.8675,-.4975,0;.8675,1.5129,0;4.2368,4.2137,0;4.5792,2.2432,0;5.3932,3.3996,0;1.4627,4.0363,0;.9494,2.6275,0;2.9448,4.2949,0;3.3904,1.7309,0;-.1701,-.4702,0;-.4925,.0863,0;2.2275,.0863,0;1.9051,-.4702,0;-.4922,.9174,0;-.1729,1.4744,0;2.2272,.9174,0;2.2498,-2.9269,0;3.0165,-2.2848,0;2.9542,-2.9892,0;1.5454,-2.8645,0;.9034,-2.0979,0;.8411,-2.8022,0;2.3744,-1.5181,0;.5465,-.8808,0;

Duplicates DB13457_s0_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013250-0000013499/DB13457_s0_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013250-0000013499/DB13457_s0_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013250-0000013499/DB13457_s0_p7.sdf

Formula	C₁₄H₁₉F₃NO
MW	274.31
InChIKey	FVYUQFQCEOZYHZ-QAACZOHKNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	38
Number_Heavy_Atoms	19
Number_Rings	2
Number_Bonds	39
Rotat_Bonds	2
Unbranched_Chain	1
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	3.28
logP	3.6392
PSA	13.67
MR	71.9967
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-36.15549
PM7_Total_Energy_ev	-3848.58419
PM7_Electronic_Energy_ev	-24194.53832
PM7_Dipole_Debye	17.88374
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-13.026
PM7_LUMO_Energy_ev	-4.064
PM7_COSMO_Area_square_ang	294.14
PM7_COSMO_Volue_cubic_ang	327.07
PM7_Electron_Affinity_ev	4.064
PM7_Ionization_Energy_ev	13.026
PM7_Energy_Gap_ev	8.962
PM7_Global_Hardness_ev	4.481
PM7_Global_Softness_ev	0.2231644722160232
PM7_Chemical_Potential_ev	-8.545
PM7_Electronigativity_ev	8.545
PM7_Back_Donation_Energy_ev	-1.12025
PM7_Electrophilicity_ev	8.147402923454585
OPENEYE_Name	(2~{S},4~{S})-4-isopropyl-2-[3-(trifluoromethyl)phenyl]morpholin-4-ium
SMILES	c1cc(cc(c1)C(F)(F)F)C2C[NH+](CCO2)C(C)C
Canonical_SMILES	CC([N@H+]1CCO[C@H](C1)c1cccc(c1)C(F)(F)F)C
InChI	1/C14H18F3NO/c1-10(2)18-6-7-19-13(9-18)11-4-3-5-12(8-11)14(15,16)17/h3-5,8,10,13H,6-7,9H2,1-2H3/p+1/fC14H19F3NO/h18H/q+1
InChI_3D	1S/C14H18F3NO/c1-10(2)18-6-7-19-13(9-18)11-4-3-5-12(8-11)14(15,16)17/h3-5,8,10,13H,6-7,9H2,1-2H3/p+1/t13-/m1/s1
AuxInfo	1/1/N:11,12,1,2,3,7,9,4,8,13,5,6,10,14,17,18,19,15,16/E:(1,2)(15,16,17)/F:m/E:m/rA:38cCCCCCCCCCCCCCCN+OFFFHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2d4;d3s4;;;s7;s5s8;;;s11s12;s6;s7s8s13;s9s10;s14;s14;s14;s1;s2;s3;s4;s7;s7;s8;s8;s9;s9;s10;s11;s11;s11;s12;s12;s12;s13;s15;/rC:1.7837,3.6529,0;1.442,2.7131,0;2.774,3.825,0;3.0711,2.1156,0;2.0807,1.9435,0;3.4228,3.0572,0;;1.735,0,0;0,1.0052,0;1.735,1.0052,0;2.6331,-2.6058,0;1.2244,-2.4812,0;1.9911,-1.8392,0;4.408,3.2284,0;.8675,-.4975,0;.8675,1.5129,0;4.2368,4.2137,0;4.5792,2.2432,0;5.3932,3.3996,0;1.4627,4.0363,0;.9494,2.6275,0;2.9448,4.2949,0;3.3904,1.7309,0;-.1701,-.4702,0;-.4925,.0863,0;2.2275,.0863,0;1.9051,-.4702,0;-.4922,.9174,0;-.1729,1.4744,0;2.2272,.9174,0;2.2498,-2.9269,0;3.0165,-2.2848,0;2.9542,-2.9892,0;1.5454,-2.8645,0;.9034,-2.0979,0;.8411,-2.8022,0;2.3744,-1.5181,0;.5465,-.8808,0;
Duplicates	DB13457_s0_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013250-0000013499/DB13457_s0_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013250-0000013499/DB13457_s0_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013250-0000013499/DB13457_s0_p7.sdf