CompChem-Database: compound details

CompChem-Database: details for selected entry

DB13457_s0_p0 (11202)

Formula C₁₄H₁₈F₃NO

MW 273.3

InChIKey FVYUQFQCEOZYHZ-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 37

Number_Heavy_Atoms 19

Number_Rings 2

Number_Bonds 38

Rotat_Bonds 2

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 2

HB_Donor 0

HB_Acceptor 0

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 3.28

logP 3.425

PSA 12.47

MR 71.034

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -177.27382

PM7_Total_Energy_ev -3841.38298

PM7_Electronic_Energy_ev -23822.8259

PM7_Dipole_Debye 3.95989

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.928

PM7_LUMO_Energy_ev -0.641

PM7_COSMO_Area_square_ang 292

PM7_COSMO_Volue_cubic_ang 322.12

PM7_Electron_Affinity_ev 0.641

PM7_Ionization_Energy_ev 8.928

PM7_Energy_Gap_ev 8.287

PM7_Global_Hardness_ev 4.1435

PM7_Global_Softness_ev 0.24134186074574634

PM7_Chemical_Potential_ev -4.7845

PM7_Electronigativity_ev 4.7845

PM7_Back_Donation_Energy_ev -1.035875

PM7_Electrophilicity_ev 2.7623313925425363

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

SMILES c1cc(cc(c1)C(F)(F)F)C2CN(CCO2)C(C)C

Canonical_SMILES CC(N1CCO[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

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/t13-/m1/s1

AuxInfo 1/0/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)/rA:37cCCCCCCCCCCCCCCNOFFFHHHHHHHHHHHHHHHHHH/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;/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;.8675,-2.4975,0;1.8675,-1.4975,0;.8675,-1.4975,0;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;.3675,-2.4975,0;1.3675,-2.4975,0;.8675,-2.9975,0;1.8675,-.9975,0;1.8675,-1.9975,0;2.3675,-1.4975,0;.3675,-1.4975,0;

Duplicates DB13457_s0_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013250-0000013499/DB13457_s0_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013250-0000013499/DB13457_s0_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013250-0000013499/DB13457_s0_p0.sdf

Formula	C₁₄H₁₈F₃NO
MW	273.3
InChIKey	FVYUQFQCEOZYHZ-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	37
Number_Heavy_Atoms	19
Number_Rings	2
Number_Bonds	38
Rotat_Bonds	2
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	2
HB_Donor	0
HB_Acceptor	0
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	3.28
logP	3.425
PSA	12.47
MR	71.034
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-177.27382
PM7_Total_Energy_ev	-3841.38298
PM7_Electronic_Energy_ev	-23822.8259
PM7_Dipole_Debye	3.95989
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.928
PM7_LUMO_Energy_ev	-0.641
PM7_COSMO_Area_square_ang	292
PM7_COSMO_Volue_cubic_ang	322.12
PM7_Electron_Affinity_ev	0.641
PM7_Ionization_Energy_ev	8.928
PM7_Energy_Gap_ev	8.287
PM7_Global_Hardness_ev	4.1435
PM7_Global_Softness_ev	0.24134186074574634
PM7_Chemical_Potential_ev	-4.7845
PM7_Electronigativity_ev	4.7845
PM7_Back_Donation_Energy_ev	-1.035875
PM7_Electrophilicity_ev	2.7623313925425363
OPENEYE_Name	(2~{S},4~{S})-4-isopropyl-2-[3-(trifluoromethyl)phenyl]morpholine
SMILES	c1cc(cc(c1)C(F)(F)F)C2CN(CCO2)C(C)C
Canonical_SMILES	CC(N1CCO[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
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/t13-/m1/s1
AuxInfo	1/0/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)/rA:37cCCCCCCCCCCCCCCNOFFFHHHHHHHHHHHHHHHHHH/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;/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;.8675,-2.4975,0;1.8675,-1.4975,0;.8675,-1.4975,0;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;.3675,-2.4975,0;1.3675,-2.4975,0;.8675,-2.9975,0;1.8675,-.9975,0;1.8675,-1.9975,0;2.3675,-1.4975,0;.3675,-1.4975,0;
Duplicates	DB13457_s0_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013250-0000013499/DB13457_s0_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013250-0000013499/DB13457_s0_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013250-0000013499/DB13457_s0_p0.sdf