CompChem-Database: compound details

CompChem-Database: details for selected entry

DB09196_p0 (8846)

Formula C₁₄H₁₈FNO₂

MW 251.3

InChIKey HTODIQZHVCHVGM-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 36

Number_Heavy_Atoms 18

Number_Rings 3

Number_Bonds 38

Rotat_Bonds 3

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 3

HB_Donor 1

HB_Acceptor 0

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 1.54

logP 2.0104

PSA 30.49

MR 70.4327

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -99.23945

PM7_Total_Energy_ev -3204.52287

PM7_Electronic_Energy_ev -20575.55312

PM7_Dipole_Debye 2.62383

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.934

PM7_LUMO_Energy_ev -0.02

PM7_COSMO_Area_square_ang 280.89

PM7_COSMO_Volue_cubic_ang 301.22

PM7_Electron_Affinity_ev 0.02

PM7_Ionization_Energy_ev 8.934

PM7_Energy_Gap_ev 8.914

PM7_Global_Hardness_ev 4.457

PM7_Global_Softness_ev 0.2243661655822302

PM7_Chemical_Potential_ev -4.477

PM7_Electronigativity_ev 4.477

PM7_Back_Donation_Energy_ev -1.11425

PM7_Electrophilicity_ev 2.2485448732331164

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

SMILES c1cc(c2c(c1OCC3CNCCO3)CCC2)F

Canonical_SMILES Fc1ccc(c2c1CCC2)OC[C@@H]1CNCCO1

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

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/t10-/m0/s1

AuxInfo 1/0/N:9,8,7,2,1,10,12,11,14,13,4,3,6,5,18,15,16,17/rA:36cCCCCCCCCCCCCCCNOOFHHHHHHHHHHHHHHHHHH/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;/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;.8675,-.9975,0;

Duplicates DB09196_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/DB09196_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/DB09196_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/DB09196_p0.sdf

Formula	C₁₄H₁₈FNO₂
MW	251.3
InChIKey	HTODIQZHVCHVGM-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	36
Number_Heavy_Atoms	18
Number_Rings	3
Number_Bonds	38
Rotat_Bonds	3
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	3
HB_Donor	1
HB_Acceptor	0
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	1.54
logP	2.0104
PSA	30.49
MR	70.4327
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-99.23945
PM7_Total_Energy_ev	-3204.52287
PM7_Electronic_Energy_ev	-20575.55312
PM7_Dipole_Debye	2.62383
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.934
PM7_LUMO_Energy_ev	-0.02
PM7_COSMO_Area_square_ang	280.89
PM7_COSMO_Volue_cubic_ang	301.22
PM7_Electron_Affinity_ev	0.02
PM7_Ionization_Energy_ev	8.934
PM7_Energy_Gap_ev	8.914
PM7_Global_Hardness_ev	4.457
PM7_Global_Softness_ev	0.2243661655822302
PM7_Chemical_Potential_ev	-4.477
PM7_Electronigativity_ev	4.477
PM7_Back_Donation_Energy_ev	-1.11425
PM7_Electrophilicity_ev	2.2485448732331164
OPENEYE_Name	(2~{S})-2-[(7-fluoroindan-4-yl)oxymethyl]morpholine
SMILES	c1cc(c2c(c1OCC3CNCCO3)CCC2)F
Canonical_SMILES	Fc1ccc(c2c1CCC2)OC[C@@H]1CNCCO1
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
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/t10-/m0/s1
AuxInfo	1/0/N:9,8,7,2,1,10,12,11,14,13,4,3,6,5,18,15,16,17/rA:36cCCCCCCCCCCCCCCNOOFHHHHHHHHHHHHHHHHHH/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;/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;.8675,-.9975,0;
Duplicates	DB09196_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/DB09196_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/DB09196_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/DB09196_p0.sdf