CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI9847_s0_p7 (4515)

Formula C₁₆H₂₅FNO

MW 266.38

InChIKey FNKBVTBXFLSTPB-VQWGSOIWNA-O

Entry_Date 2023-11-01

Net_Charge 1

Number_Atoms 44

Number_Heavy_Atoms 19

Number_Rings 2

Number_Bonds 45

Rotat_Bonds 6

Unbranched_Chain 3

Chiral_Centers 1

ONatoms 2

HB_Donor 2

HB_Acceptor 1

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 3.57

logP 2.0935

PSA 24.67

MR 78.8507

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 38.5661

PM7_Total_Energy_ev -3244.41517

PM7_Electronic_Energy_ev -23568.76526

PM7_Dipole_Debye 8.86591

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.91

PM7_LUMO_Energy_ev -3.61

PM7_COSMO_Area_square_ang 311.68

PM7_COSMO_Volue_cubic_ang 347.72

PM7_Electron_Affinity_ev 3.61

PM7_Ionization_Energy_ev 11.91

PM7_Energy_Gap_ev 8.3

PM7_Global_Hardness_ev 4.15

PM7_Global_Softness_ev 0.24096385542168675

PM7_Chemical_Potential_ev -7.76

PM7_Electronigativity_ev 7.76

PM7_Back_Donation_Energy_ev -1.0375

PM7_Electrophilicity_ev 7.255132530120482

OPENEYE_Name [(2~{R})-5-fluoro-8-hydroxy-tetralin-2-yl]-dipropyl-ammonium

SMILES c1cc(c2c(c1O)CC(CC2)[NH+](CCC)CCC)F

Canonical_SMILES CCC[NH+]([C@@H]1CCc2c(C1)c(O)ccc2F)CCC

InChI 1/C16H24FNO/c1-3-9-18(10-4-2)12-5-6-13-14(11-12)16(19)8-7-15(13)17/h7-8,12,19H,3-6,9-11H2,1-2H3/p+1/fC16H25FNO/h18H/q+1

InChI_3D 1S/C16H24FNO/c1-3-9-18(10-4-2)12-5-6-13-14(11-12)16(19)8-7-15(13)17/h7-8,12,19H,3-6,9-11H2,1-2H3/p+1/t12-/m1/s1

AuxInfo 1/1/N:11,12,13,14,9,8,2,1,15,16,7,10,4,3,6,5,19,17,18/E:(1,2)(3,4)(9,10)/F:m/E:m/rA:44cCCCCCCCCCCCCCCCCN+OFHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s3;s1d3;s2d4;s3;s4;s8;s7s9;;;s11;s12;s13;s14;s10s15s16;s5;s6;s1;s2;s7;s7;s8;s8;s9;s9;s10;s11;s11;s11;s12;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s18;s17;/rC:0,1.0057,0;;1.7358,1.0057,0;1.7371,0,0;.8679,1.5135,0;.8679,-.4978,0;2.6012,1.5124,0;2.6038,-.4989,0;3.4748,.0022,0;3.4735,1.0079,0;6.8912,1.6261,0;5.0984,5.4713,0;5.9515,1.9681,0;4.7563,4.5317,0;5.0118,2.3102,0;4.4142,3.592,0;4.0722,2.6523,0;.8679,2.5135,0;.8676,-1.4978,0;-.4337,1.2544,0;-.4327,-.2506,0;2.2783,1.8942,0;2.922,1.8959,0;2.925,-.8821,0;2.2825,-.882,0;3.9672,.0892,0;3.6455,-.4677,0;3.966,.9214,0;7.0622,2.0959,0;6.7201,1.1562,0;7.361,1.455,0;4.6286,5.6424,0;5.5683,5.3003,0;5.2695,5.9412,0;6.1225,2.438,0;5.7804,1.4983,0;4.2865,4.7027,0;5.2262,4.3606,0;5.1829,2.7801,0;4.8408,1.8404,0;4.8841,3.4209,0;3.9444,3.763,0;.4349,2.7635,0;3.6023,2.8234,0;

Duplicates ChEBI9847_s0_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009750-0000009999/ChEBI9847_s0_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009750-0000009999/ChEBI9847_s0_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009750-0000009999/ChEBI9847_s0_p7.sdf

Formula	C₁₆H₂₅FNO
MW	266.38
InChIKey	FNKBVTBXFLSTPB-VQWGSOIWNA-O
Entry_Date	2023-11-01
Net_Charge	1
Number_Atoms	44
Number_Heavy_Atoms	19
Number_Rings	2
Number_Bonds	45
Rotat_Bonds	6
Unbranched_Chain	3
Chiral_Centers	1
ONatoms	2
HB_Donor	2
HB_Acceptor	1
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	3.57
logP	2.0935
PSA	24.67
MR	78.8507
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	38.5661
PM7_Total_Energy_ev	-3244.41517
PM7_Electronic_Energy_ev	-23568.76526
PM7_Dipole_Debye	8.86591
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.91
PM7_LUMO_Energy_ev	-3.61
PM7_COSMO_Area_square_ang	311.68
PM7_COSMO_Volue_cubic_ang	347.72
PM7_Electron_Affinity_ev	3.61
PM7_Ionization_Energy_ev	11.91
PM7_Energy_Gap_ev	8.3
PM7_Global_Hardness_ev	4.15
PM7_Global_Softness_ev	0.24096385542168675
PM7_Chemical_Potential_ev	-7.76
PM7_Electronigativity_ev	7.76
PM7_Back_Donation_Energy_ev	-1.0375
PM7_Electrophilicity_ev	7.255132530120482
OPENEYE_Name	[(2~{R})-5-fluoro-8-hydroxy-tetralin-2-yl]-dipropyl-ammonium
SMILES	c1cc(c2c(c1O)CC(CC2)[NH+](CCC)CCC)F
Canonical_SMILES	CCC[NH+]([C@@H]1CCc2c(C1)c(O)ccc2F)CCC
InChI	1/C16H24FNO/c1-3-9-18(10-4-2)12-5-6-13-14(11-12)16(19)8-7-15(13)17/h7-8,12,19H,3-6,9-11H2,1-2H3/p+1/fC16H25FNO/h18H/q+1
InChI_3D	1S/C16H24FNO/c1-3-9-18(10-4-2)12-5-6-13-14(11-12)16(19)8-7-15(13)17/h7-8,12,19H,3-6,9-11H2,1-2H3/p+1/t12-/m1/s1
AuxInfo	1/1/N:11,12,13,14,9,8,2,1,15,16,7,10,4,3,6,5,19,17,18/E:(1,2)(3,4)(9,10)/F:m/E:m/rA:44cCCCCCCCCCCCCCCCCN+OFHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s3;s1d3;s2d4;s3;s4;s8;s7s9;;;s11;s12;s13;s14;s10s15s16;s5;s6;s1;s2;s7;s7;s8;s8;s9;s9;s10;s11;s11;s11;s12;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s18;s17;/rC:0,1.0057,0;;1.7358,1.0057,0;1.7371,0,0;.8679,1.5135,0;.8679,-.4978,0;2.6012,1.5124,0;2.6038,-.4989,0;3.4748,.0022,0;3.4735,1.0079,0;6.8912,1.6261,0;5.0984,5.4713,0;5.9515,1.9681,0;4.7563,4.5317,0;5.0118,2.3102,0;4.4142,3.592,0;4.0722,2.6523,0;.8679,2.5135,0;.8676,-1.4978,0;-.4337,1.2544,0;-.4327,-.2506,0;2.2783,1.8942,0;2.922,1.8959,0;2.925,-.8821,0;2.2825,-.882,0;3.9672,.0892,0;3.6455,-.4677,0;3.966,.9214,0;7.0622,2.0959,0;6.7201,1.1562,0;7.361,1.455,0;4.6286,5.6424,0;5.5683,5.3003,0;5.2695,5.9412,0;6.1225,2.438,0;5.7804,1.4983,0;4.2865,4.7027,0;5.2262,4.3606,0;5.1829,2.7801,0;4.8408,1.8404,0;4.8841,3.4209,0;3.9444,3.763,0;.4349,2.7635,0;3.6023,2.8234,0;
Duplicates	ChEBI9847_s0_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009750-0000009999/ChEBI9847_s0_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009750-0000009999/ChEBI9847_s0_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009750-0000009999/ChEBI9847_s0_p7.sdf