CompChem-Database: compound details

CompChem-Database: details for selected entry

DB09196_p7 (8847)

Formula C₁₄H₁₉FNO₂

MW 252.31

InChIKey HTODIQZHVCHVGM-ZNODZKHENA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 37

Number_Heavy_Atoms 18

Number_Rings 3

Number_Bonds 39

Rotat_Bonds 3

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 3

HB_Donor 1

HB_Acceptor 0

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 1.54

logP 2.2246

PSA 35.07

MR 71.3954

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 55.10306

PM7_Total_Energy_ev -3211.15232

PM7_Electronic_Energy_ev -20892.52763

PM7_Dipole_Debye 24.78002

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.242

PM7_LUMO_Energy_ev -4.329

PM7_COSMO_Area_square_ang 284.13

PM7_COSMO_Volue_cubic_ang 304.88

PM7_Electron_Affinity_ev 4.329

PM7_Ionization_Energy_ev 11.242

PM7_Energy_Gap_ev 6.913

PM7_Global_Hardness_ev 3.4565

PM7_Global_Softness_ev 0.28930999566035004

PM7_Chemical_Potential_ev -7.7855

PM7_Electronigativity_ev 7.7855

PM7_Back_Donation_Energy_ev -0.864125

PM7_Electrophilicity_ev 8.768119521191958

OPENEYE_Name (2~{S})-2-[(7-fluoroindan-4-yl)oxymethyl]morpholin-4-ium

SMILES c1cc(c2c(c1OCC3C[NH2+]CCO3)CCC2)F

Canonical_SMILES Fc1ccc(c2c1CCC2)OC[C@@H]1C[NH2+]CCO1

InChI 1/C14H18FNO2/c15-13-4-5-14(12-3-1-2-11(12)13)18-9-10-8-16-6-7-17-10/h4-5,10,16H,1-3,6-9H2/p+1/fC14H19FNO2/h16H/q+1

InChI_3D 1S/C14H18FNO2/c15-13-4-5-14(12-3-1-2-11(12)13)18-9-10-8-16-6-7-17-10/h4-5,10,16H,1-3,6-9H2/p+1/t10-/m0/s1

AuxInfo 1/1/N:9,8,7,2,1,10,12,11,14,13,4,3,6,5,18,15,16,17/F:m/rA:37cCCCCCCCCCCCCCCN+OOFHHHHHHHHHHHHHHHHHHH/rB:d1;;s3;s1d3;s2d4;s3;s4;s7s8;;;s10;s11;s13;s10s11;s12s13;s5s14;s6;s1;s2;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s14;s14;s15;s15;/rC:4.3191,2.9862,0;5.3103,3.157,0;4.0244,4.697,0;5.0168,4.868,0;3.6712,3.7554,0;5.6536,4.0969,0;3.5553,5.5881,0;5.161,5.8648,0;4.2575,6.3098,0;;1.735,0,0;0,1.0052,0;1.735,1.0052,0;2.34,2.6473,0;.8675,-.4975,0;.8675,1.5129,0;2.6857,3.5856,0;6.6392,4.2661,0;4.1476,2.5166,0;5.6307,2.7732,0;3.1396,5.3102,0;3.2354,5.9724,0;5.3339,6.3339,0;5.6457,5.7419,0;3.8647,6.6192,0;4.5241,6.7328,0;-.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;1.8708,2.8202,0;2.8092,2.4744,0;1.1885,-.8808,0;.5465,-.8808,0;

Duplicates DB09196_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/DB09196_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/DB09196_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/DB09196_p7.sdf

Formula	C₁₄H₁₉FNO₂
MW	252.31
InChIKey	HTODIQZHVCHVGM-ZNODZKHENA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	37
Number_Heavy_Atoms	18
Number_Rings	3
Number_Bonds	39
Rotat_Bonds	3
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	3
HB_Donor	1
HB_Acceptor	0
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	1.54
logP	2.2246
PSA	35.07
MR	71.3954
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	55.10306
PM7_Total_Energy_ev	-3211.15232
PM7_Electronic_Energy_ev	-20892.52763
PM7_Dipole_Debye	24.78002
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.242
PM7_LUMO_Energy_ev	-4.329
PM7_COSMO_Area_square_ang	284.13
PM7_COSMO_Volue_cubic_ang	304.88
PM7_Electron_Affinity_ev	4.329
PM7_Ionization_Energy_ev	11.242
PM7_Energy_Gap_ev	6.913
PM7_Global_Hardness_ev	3.4565
PM7_Global_Softness_ev	0.28930999566035004
PM7_Chemical_Potential_ev	-7.7855
PM7_Electronigativity_ev	7.7855
PM7_Back_Donation_Energy_ev	-0.864125
PM7_Electrophilicity_ev	8.768119521191958
OPENEYE_Name	(2~{S})-2-[(7-fluoroindan-4-yl)oxymethyl]morpholin-4-ium
SMILES	c1cc(c2c(c1OCC3C[NH2+]CCO3)CCC2)F
Canonical_SMILES	Fc1ccc(c2c1CCC2)OC[C@@H]1C[NH2+]CCO1
InChI	1/C14H18FNO2/c15-13-4-5-14(12-3-1-2-11(12)13)18-9-10-8-16-6-7-17-10/h4-5,10,16H,1-3,6-9H2/p+1/fC14H19FNO2/h16H/q+1
InChI_3D	1S/C14H18FNO2/c15-13-4-5-14(12-3-1-2-11(12)13)18-9-10-8-16-6-7-17-10/h4-5,10,16H,1-3,6-9H2/p+1/t10-/m0/s1
AuxInfo	1/1/N:9,8,7,2,1,10,12,11,14,13,4,3,6,5,18,15,16,17/F:m/rA:37cCCCCCCCCCCCCCCN+OOFHHHHHHHHHHHHHHHHHHH/rB:d1;;s3;s1d3;s2d4;s3;s4;s7s8;;;s10;s11;s13;s10s11;s12s13;s5s14;s6;s1;s2;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s14;s14;s15;s15;/rC:4.3191,2.9862,0;5.3103,3.157,0;4.0244,4.697,0;5.0168,4.868,0;3.6712,3.7554,0;5.6536,4.0969,0;3.5553,5.5881,0;5.161,5.8648,0;4.2575,6.3098,0;;1.735,0,0;0,1.0052,0;1.735,1.0052,0;2.34,2.6473,0;.8675,-.4975,0;.8675,1.5129,0;2.6857,3.5856,0;6.6392,4.2661,0;4.1476,2.5166,0;5.6307,2.7732,0;3.1396,5.3102,0;3.2354,5.9724,0;5.3339,6.3339,0;5.6457,5.7419,0;3.8647,6.6192,0;4.5241,6.7328,0;-.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;1.8708,2.8202,0;2.8092,2.4744,0;1.1885,-.8808,0;.5465,-.8808,0;
Duplicates	DB09196_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/DB09196_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/DB09196_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/DB09196_p7.sdf