CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI48448_s0 (13989)

Formula C₁₆H₁₈FNO₃

MW 291.32

InChIKey UABQHOOBSITMAZ-GPQMBLKYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 39

Number_Heavy_Atoms 21

Number_Rings 2

Number_Bonds 40

Rotat_Bonds 8

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 4

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 1.63

logP 2.4009

PSA 58.56

MR 78.8485

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -125.86048

PM7_Total_Energy_ev -3745.20187

PM7_Electronic_Energy_ev -26333.47888

PM7_Dipole_Debye 2.63242

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.348

PM7_LUMO_Energy_ev -0.697

PM7_COSMO_Area_square_ang 299.28

PM7_COSMO_Volue_cubic_ang 352.17

PM7_Electron_Affinity_ev 0.697

PM7_Ionization_Energy_ev 8.348

PM7_Energy_Gap_ev 7.651

PM7_Global_Hardness_ev 3.8255

PM7_Global_Softness_ev 0.26140373807345446

PM7_Chemical_Potential_ev -4.5225

PM7_Electronigativity_ev 4.5225

PM7_Back_Donation_Energy_ev -0.956375

PM7_Electrophilicity_ev 2.6732461442948634

OPENEYE_Name 2-fluoro-~{N}-[(2~{R})-3-hydroxy-2-(7-methoxy-1-naphthyl)propyl]acetamide

SMILES c1cc2ccc(cc2c(c1)C(CNC(=O)CF)CO)OC

Canonical_SMILES OC[C@H](c1cccc2c1cc(OC)cc2)CNC(=O)CF

InChI 1/C16H18FNO3/c1-21-13-6-5-11-3-2-4-14(15(11)7-13)12(10-19)9-18-16(20)8-17/h2-7,12,19H,8-10H2,1H3,(H,18,20)/f/h18H

InChI_3D 1S/C16H18FNO3/c1-21-13-6-5-11-3-2-4-14(15(11)7-13)12(10-19)9-18-16(20)8-17/h2-7,12,19H,8-10H2,1H3,(H,18,20)/t12-/m1/s1

AuxInfo 1/1/N:12,1,2,4,3,5,6,13,14,15,7,16,10,9,8,11,21,17,19,18,20/F:m/rA:39cCCCCCCCCCCCCCCCCNOOOFHHHHHHHHHHHHHHHHHH/rB:d1;;s1;d3;;s2s3;s6d7;d4s8;s5d6;;;s11;;;s9s14s15;s11s14;d11;s15;s10s12;s13;s1;s2;s3;s4;s5;s6;s12;s12;s12;s13;s13;s14;s14;s15;s15;s16;s17;s19;/rC:;.8679,-.4978,0;2.6038,-.4989,0;0,1.0057,0;3.4748,.0022,0;2.6012,1.5124,0;1.7371,0,0;1.7358,1.0057,0;.8679,1.5135,0;3.4735,1.0079,0;-1.6321,4.1295,0;5.2056,1.0084,0;-2.6321,4.1295,0;-.1321,3.2635,0;.8679,4.2635,0;.8679,3.2635,0;-1.1321,3.2635,0;-1.1321,4.9956,0;.8679,5.2635,0;4.3394,1.5081,0;-3.6321,4.1295,0;-.4327,-.2506,0;.8677,-.9978,0;2.6037,-.9989,0;-.4337,1.2544,0;3.9078,-.2479,0;2.5999,2.0124,0;4.9557,.5753,0;5.4554,1.4414,0;5.6386,.7585,0;-2.6321,4.6295,0;-2.6321,3.6295,0;-.1321,3.7635,0;-.1321,2.7635,0;.3679,4.2635,0;1.3679,4.2635,0;1.3679,3.2635,0;-1.3821,2.8305,0;.4349,5.5135,0;

Duplicates ChEBI48448_s0;ChEBI48450;ChEBI48453

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000048250-0000048499/ChEBI48448_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000048250-0000048499/ChEBI48448_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000048250-0000048499/ChEBI48448_s0.sdf

Formula	C₁₆H₁₈FNO₃
MW	291.32
InChIKey	UABQHOOBSITMAZ-GPQMBLKYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	39
Number_Heavy_Atoms	21
Number_Rings	2
Number_Bonds	40
Rotat_Bonds	8
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	4
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	1.63
logP	2.4009
PSA	58.56
MR	78.8485
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-125.86048
PM7_Total_Energy_ev	-3745.20187
PM7_Electronic_Energy_ev	-26333.47888
PM7_Dipole_Debye	2.63242
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.348
PM7_LUMO_Energy_ev	-0.697
PM7_COSMO_Area_square_ang	299.28
PM7_COSMO_Volue_cubic_ang	352.17
PM7_Electron_Affinity_ev	0.697
PM7_Ionization_Energy_ev	8.348
PM7_Energy_Gap_ev	7.651
PM7_Global_Hardness_ev	3.8255
PM7_Global_Softness_ev	0.26140373807345446
PM7_Chemical_Potential_ev	-4.5225
PM7_Electronigativity_ev	4.5225
PM7_Back_Donation_Energy_ev	-0.956375
PM7_Electrophilicity_ev	2.6732461442948634
OPENEYE_Name	2-fluoro-~{N}-[(2~{R})-3-hydroxy-2-(7-methoxy-1-naphthyl)propyl]acetamide
SMILES	c1cc2ccc(cc2c(c1)C(CNC(=O)CF)CO)OC
Canonical_SMILES	OC[C@H](c1cccc2c1cc(OC)cc2)CNC(=O)CF
InChI	1/C16H18FNO3/c1-21-13-6-5-11-3-2-4-14(15(11)7-13)12(10-19)9-18-16(20)8-17/h2-7,12,19H,8-10H2,1H3,(H,18,20)/f/h18H
InChI_3D	1S/C16H18FNO3/c1-21-13-6-5-11-3-2-4-14(15(11)7-13)12(10-19)9-18-16(20)8-17/h2-7,12,19H,8-10H2,1H3,(H,18,20)/t12-/m1/s1
AuxInfo	1/1/N:12,1,2,4,3,5,6,13,14,15,7,16,10,9,8,11,21,17,19,18,20/F:m/rA:39cCCCCCCCCCCCCCCCCNOOOFHHHHHHHHHHHHHHHHHH/rB:d1;;s1;d3;;s2s3;s6d7;d4s8;s5d6;;;s11;;;s9s14s15;s11s14;d11;s15;s10s12;s13;s1;s2;s3;s4;s5;s6;s12;s12;s12;s13;s13;s14;s14;s15;s15;s16;s17;s19;/rC:;.8679,-.4978,0;2.6038,-.4989,0;0,1.0057,0;3.4748,.0022,0;2.6012,1.5124,0;1.7371,0,0;1.7358,1.0057,0;.8679,1.5135,0;3.4735,1.0079,0;-1.6321,4.1295,0;5.2056,1.0084,0;-2.6321,4.1295,0;-.1321,3.2635,0;.8679,4.2635,0;.8679,3.2635,0;-1.1321,3.2635,0;-1.1321,4.9956,0;.8679,5.2635,0;4.3394,1.5081,0;-3.6321,4.1295,0;-.4327,-.2506,0;.8677,-.9978,0;2.6037,-.9989,0;-.4337,1.2544,0;3.9078,-.2479,0;2.5999,2.0124,0;4.9557,.5753,0;5.4554,1.4414,0;5.6386,.7585,0;-2.6321,4.6295,0;-2.6321,3.6295,0;-.1321,3.7635,0;-.1321,2.7635,0;.3679,4.2635,0;1.3679,4.2635,0;1.3679,3.2635,0;-1.3821,2.8305,0;.4349,5.5135,0;
Duplicates	ChEBI48448_s0;ChEBI48450;ChEBI48453
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000048250-0000048499/ChEBI48448_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000048250-0000048499/ChEBI48448_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000048250-0000048499/ChEBI48448_s0.sdf