CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI9847_s0_p0 (4514)

Formula C₁₆H₂₄FNO

MW 265.37

InChIKey FNKBVTBXFLSTPB-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 43

Number_Heavy_Atoms 19

Number_Rings 2

Number_Bonds 44

Rotat_Bonds 6

Unbranched_Chain 3

Chiral_Centers 1

ONatoms 2

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 3.57

logP 3.5106

PSA 23.47

MR 77.593

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -97.71678

PM7_Total_Energy_ev -3237.00866

PM7_Electronic_Energy_ev -23183.78107

PM7_Dipole_Debye 0.539

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.64

PM7_LUMO_Energy_ev -0.137

PM7_COSMO_Area_square_ang 309.9

PM7_COSMO_Volue_cubic_ang 344.09

PM7_Electron_Affinity_ev 0.137

PM7_Ionization_Energy_ev 8.64

PM7_Energy_Gap_ev 8.503

PM7_Global_Hardness_ev 4.2515

PM7_Global_Softness_ev 0.2352111019640127

PM7_Chemical_Potential_ev -4.3885

PM7_Electronigativity_ev 4.3885

PM7_Back_Donation_Energy_ev -1.062875

PM7_Electrophilicity_ev 2.2649573385863815

OPENEYE_Name (3~{R})-3-(dipropylamino)-8-fluoro-tetralin-5-ol

SMILES c1cc(c2c(c1O)CC(CC2)N(CCC)CCC)F

Canonical_SMILES CCCN([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

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/t12-/m1/s1

AuxInfo 1/0/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)/rA:43cCCCCCCCCCCCCCCCCNOFHHHHHHHHHHHHHHHHHHHHHHHH/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;/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;2.144,4.9506,0;7.0266,3.1731,0;2.7867,4.1845,0;6.0418,2.9995,0;3.4294,3.4184,0;5.057,2.8259,0;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;1.7609,4.6292,0;2.527,5.272,0;1.8226,5.3336,0;6.9398,3.6655,0;7.1134,2.6806,0;7.519,3.2598,0;3.1697,4.5059,0;2.4036,3.8631,0;6.1286,2.5071,0;5.955,3.4919,0;3.8125,3.7398,0;3.0464,3.097,0;5.1438,2.3335,0;4.9702,3.3183,0;.4349,2.7635,0;

Duplicates ChEBI9847_s0_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009750-0000009999/ChEBI9847_s0_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009750-0000009999/ChEBI9847_s0_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009750-0000009999/ChEBI9847_s0_p0.sdf

Formula	C₁₆H₂₄FNO
MW	265.37
InChIKey	FNKBVTBXFLSTPB-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	43
Number_Heavy_Atoms	19
Number_Rings	2
Number_Bonds	44
Rotat_Bonds	6
Unbranched_Chain	3
Chiral_Centers	1
ONatoms	2
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	3.57
logP	3.5106
PSA	23.47
MR	77.593
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-97.71678
PM7_Total_Energy_ev	-3237.00866
PM7_Electronic_Energy_ev	-23183.78107
PM7_Dipole_Debye	0.539
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.64
PM7_LUMO_Energy_ev	-0.137
PM7_COSMO_Area_square_ang	309.9
PM7_COSMO_Volue_cubic_ang	344.09
PM7_Electron_Affinity_ev	0.137
PM7_Ionization_Energy_ev	8.64
PM7_Energy_Gap_ev	8.503
PM7_Global_Hardness_ev	4.2515
PM7_Global_Softness_ev	0.2352111019640127
PM7_Chemical_Potential_ev	-4.3885
PM7_Electronigativity_ev	4.3885
PM7_Back_Donation_Energy_ev	-1.062875
PM7_Electrophilicity_ev	2.2649573385863815
OPENEYE_Name	(3~{R})-3-(dipropylamino)-8-fluoro-tetralin-5-ol
SMILES	c1cc(c2c(c1O)CC(CC2)N(CCC)CCC)F
Canonical_SMILES	CCCN([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
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/t12-/m1/s1
AuxInfo	1/0/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)/rA:43cCCCCCCCCCCCCCCCCNOFHHHHHHHHHHHHHHHHHHHHHHHH/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;/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;2.144,4.9506,0;7.0266,3.1731,0;2.7867,4.1845,0;6.0418,2.9995,0;3.4294,3.4184,0;5.057,2.8259,0;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;1.7609,4.6292,0;2.527,5.272,0;1.8226,5.3336,0;6.9398,3.6655,0;7.1134,2.6806,0;7.519,3.2598,0;3.1697,4.5059,0;2.4036,3.8631,0;6.1286,2.5071,0;5.955,3.4919,0;3.8125,3.7398,0;3.0464,3.097,0;5.1438,2.3335,0;4.9702,3.3183,0;.4349,2.7635,0;
Duplicates	ChEBI9847_s0_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009750-0000009999/ChEBI9847_s0_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009750-0000009999/ChEBI9847_s0_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009750-0000009999/ChEBI9847_s0_p0.sdf