CompChem-Database: compound details

CompChem-Database: details for selected entry

DB06731_p7 (6061)

Formula C₁₆H₁₇F₃NO

MW 296.32

InChIKey WIQRCHMSJFFONW-MQYJUTOXNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 38

Number_Heavy_Atoms 21

Number_Rings 2

Number_Bonds 39

Rotat_Bonds 5

Unbranched_Chain 3

Chiral_Centers 1

ONatoms 2

HB_Donor 1

HB_Acceptor 0

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 4.16

logP 3.4575

PSA 36.87

MR 76.0021

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 0.40027

PM7_Total_Energy_ev -4066.49078

PM7_Electronic_Energy_ev -25659.99092

PM7_Dipole_Debye 29.27162

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.923

PM7_LUMO_Energy_ev -4.169

PM7_COSMO_Area_square_ang 315.26

PM7_COSMO_Volue_cubic_ang 348.47

PM7_Electron_Affinity_ev 4.169

PM7_Ionization_Energy_ev 11.923

PM7_Energy_Gap_ev 7.754

PM7_Global_Hardness_ev 3.877

PM7_Global_Softness_ev 0.25793139025019346

PM7_Chemical_Potential_ev -8.046

PM7_Electronigativity_ev 8.046

PM7_Back_Donation_Energy_ev -0.96925

PM7_Electrophilicity_ev 8.348996131029146

OPENEYE_Name [(3~{S})-3-phenyl-3-[4-(trifluoromethyl)phenoxy]propyl]ammonium

SMILES c1ccc(cc1)C(CC[NH3+])Oc2ccc(cc2)C(F)(F)F

Canonical_SMILES [NH3+]CC[C@@H](c1ccccc1)Oc1ccc(cc1)C(F)(F)F

InChI 1/C16H16F3NO/c17-16(18,19)13-6-8-14(9-7-13)21-15(10-11-20)12-4-2-1-3-5-12/h1-9,15H,10-11,20H2/p+1/fC16H17F3NO/h20H/q+1

InChI_3D 1S/C16H16F3NO/c17-16(18,19)13-6-8-14(9-7-13)21-15(10-11-20)12-4-2-1-3-5-12/h1-9,15H,10-11,20H2/p+1/t15-/m0/s1

AuxInfo 1/1/N:1,2,3,4,5,6,7,8,9,13,14,10,11,12,15,16,19,20,21,17,18/E:(2,3)(4,5)(6,7)(8,9)(17,18,19)/F:m/E:m/rA:38cCCCCCCCCCCCCCCCCN+OFFFHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d6;s7;d4s5;s6d7;s8d9;;s13;s10s13;s11;s14;s12s15;s16;s16;s16;s1;s2;s3;s4;s5;s6;s7;s8;s9;s13;s13;s14;s14;s15;s17;s17;s17;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;2.61,5.2656,0;1.7425,6.7681,0;1.7395,4.763,0;.872,6.2655,0;0,2.0104,0;2.6071,6.2656,0;.866,5.2604,0;-1,3.7604,0;-2,3.7604,0;0,3.7604,0;3.4731,6.7656,0;-3,3.7604,0;0,4.7604,0;2.9731,7.6316,0;3.9731,5.8996,0;4.3391,7.2656,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;3.0434,5.0162,0;1.7432,7.2681,0;1.7409,4.263,0;.4397,6.5168,0;-1,4.2604,0;-1,3.2604,0;-2,3.2604,0;-2,4.2604,0;.5,3.7604,0;-3,3.2604,0;-3,4.2604,0;-3.5,3.7604,0;

Duplicates DB06731_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/DB06731_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/DB06731_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/DB06731_p7.sdf

Formula	C₁₆H₁₇F₃NO
MW	296.32
InChIKey	WIQRCHMSJFFONW-MQYJUTOXNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	38
Number_Heavy_Atoms	21
Number_Rings	2
Number_Bonds	39
Rotat_Bonds	5
Unbranched_Chain	3
Chiral_Centers	1
ONatoms	2
HB_Donor	1
HB_Acceptor	0
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	4.16
logP	3.4575
PSA	36.87
MR	76.0021
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	0.40027
PM7_Total_Energy_ev	-4066.49078
PM7_Electronic_Energy_ev	-25659.99092
PM7_Dipole_Debye	29.27162
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.923
PM7_LUMO_Energy_ev	-4.169
PM7_COSMO_Area_square_ang	315.26
PM7_COSMO_Volue_cubic_ang	348.47
PM7_Electron_Affinity_ev	4.169
PM7_Ionization_Energy_ev	11.923
PM7_Energy_Gap_ev	7.754
PM7_Global_Hardness_ev	3.877
PM7_Global_Softness_ev	0.25793139025019346
PM7_Chemical_Potential_ev	-8.046
PM7_Electronigativity_ev	8.046
PM7_Back_Donation_Energy_ev	-0.96925
PM7_Electrophilicity_ev	8.348996131029146
OPENEYE_Name	[(3~{S})-3-phenyl-3-[4-(trifluoromethyl)phenoxy]propyl]ammonium
SMILES	c1ccc(cc1)C(CC[NH3+])Oc2ccc(cc2)C(F)(F)F
Canonical_SMILES	[NH3+]CC[C@@H](c1ccccc1)Oc1ccc(cc1)C(F)(F)F
InChI	1/C16H16F3NO/c17-16(18,19)13-6-8-14(9-7-13)21-15(10-11-20)12-4-2-1-3-5-12/h1-9,15H,10-11,20H2/p+1/fC16H17F3NO/h20H/q+1
InChI_3D	1S/C16H16F3NO/c17-16(18,19)13-6-8-14(9-7-13)21-15(10-11-20)12-4-2-1-3-5-12/h1-9,15H,10-11,20H2/p+1/t15-/m0/s1
AuxInfo	1/1/N:1,2,3,4,5,6,7,8,9,13,14,10,11,12,15,16,19,20,21,17,18/E:(2,3)(4,5)(6,7)(8,9)(17,18,19)/F:m/E:m/rA:38cCCCCCCCCCCCCCCCCN+OFFFHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d6;s7;d4s5;s6d7;s8d9;;s13;s10s13;s11;s14;s12s15;s16;s16;s16;s1;s2;s3;s4;s5;s6;s7;s8;s9;s13;s13;s14;s14;s15;s17;s17;s17;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;2.61,5.2656,0;1.7425,6.7681,0;1.7395,4.763,0;.872,6.2655,0;0,2.0104,0;2.6071,6.2656,0;.866,5.2604,0;-1,3.7604,0;-2,3.7604,0;0,3.7604,0;3.4731,6.7656,0;-3,3.7604,0;0,4.7604,0;2.9731,7.6316,0;3.9731,5.8996,0;4.3391,7.2656,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;3.0434,5.0162,0;1.7432,7.2681,0;1.7409,4.263,0;.4397,6.5168,0;-1,4.2604,0;-1,3.2604,0;-2,3.2604,0;-2,4.2604,0;.5,3.7604,0;-3,3.2604,0;-3,4.2604,0;-3.5,3.7604,0;
Duplicates	DB06731_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/DB06731_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/DB06731_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/DB06731_p7.sdf