CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL103157_s0_p0 (3265)

Formula C₁₉H₂₆FN

MW 287.42

InChIKey SHBWFWVQWMKEMZ-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 47

Number_Heavy_Atoms 21

Number_Rings 3

Number_Bonds 49

Rotat_Bonds 2

Unbranched_Chain 2

Chiral_Centers 3

ONatoms 1

HB_Donor 0

HB_Acceptor 0

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 1

Lipinski_Violations 0

XLogP3 0

XLogP 4.29

logP 4.254

PSA 3.24

MR 91.201

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 35.29809

PM7_Total_Energy_ev -3333.58664

PM7_Electronic_Energy_ev -26303.06774

PM7_Dipole_Debye 2.01774

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.278

PM7_LUMO_Energy_ev -0.069

PM7_COSMO_Area_square_ang 324.04

PM7_COSMO_Volue_cubic_ang 379.73

PM7_Electron_Affinity_ev 0.069

PM7_Ionization_Energy_ev 8.278

PM7_Energy_Gap_ev 8.209

PM7_Global_Hardness_ev 4.1045

PM7_Global_Softness_ev 0.24363503471799244

PM7_Chemical_Potential_ev -4.1735

PM7_Electronigativity_ev 4.1735

PM7_Back_Donation_Energy_ev -1.026125

PM7_Electrophilicity_ev 2.121829973200146

OPENEYE_Name (1~{R},10~{R},13~{S})-4-fluoro-1,13-dimethyl-10-(3-methylbut-2-enyl)-10-azatricyclo[7.3.1.0^{2,7}]trideca-2(7),3,5-triene

SMILES c1cc(cc2c1CC3C(C2(CCN3CC=C(C)C)C)C)F

Canonical_SMILES CC(=CCN1CC[C@@]2([C@@H]([C@@H]1Cc1c2cc(cc1)F)C)C)C

InChI 1/C19H26FN/c1-13(2)7-9-21-10-8-19(4)14(3)18(21)11-15-5-6-16(20)12-17(15)19/h5-7,12,14,18H,8-11H2,1-4H3

InChI_3D 1S/C19H26FN/c1-13(2)7-9-21-10-8-19(4)14(3)18(21)11-15-5-6-16(20)12-17(15)19/h5-7,12,14,18H,8-11H2,1-4H3/t14-,18+,19-/m1/s1

AuxInfo 1/0/N:15,16,17,18,1,2,7,10,19,11,9,3,8,12,4,6,5,13,14,21,20/E:(1,2)/rA:47cCCCCCCCCCCCCCCCCCCCNFHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;s3d4;s2d3;;d7;s4;;s10;;s9s12;s5s10s12;s8;s8;s12;s14;s7;s11s13s19;s6;s1;s2;s3;s7;s9;s9;s10;s10;s11;s11;s12;s13;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;/rC:.514,.889,0;;1.5455,-.8888,0;1.536,.8911,0;2.0517,.0022,0;.5157,-.889,0;5.456,4.1397,0;4.9592,5.0076,0;2.0411,1.7728,0;4.0723,-.0006,0;4.5856,.8785,0;3.5672,.8861,0;3.0619,1.7728,0;3.0724,.0093,0;5.4624,5.8717,0;3.9592,5.0112,0;4.9083,2.0103,0;3.0698,-1.7407,0;4.9529,3.2755,0;4.0723,1.7632,0;.0167,-1.7556,0;.2637,1.3218,0;-.5,-.0004,0;1.797,-1.3209,0;5.956,4.1379,0;1.5709,1.9428,0;2.1274,2.2653,0;4.541,-.1747,0;3.9814,-.4923,0;4.9687,1.1998,0;4.9678,.5561,0;3.9517,.5665,0;3.0643,2.2728,0;5.8945,5.6201,0;5.0303,6.1233,0;5.714,6.3038,0;3.9574,4.5112,0;3.9611,5.5112,0;3.4592,5.0131,0;4.5871,2.3935,0;5.2295,1.6271,0;5.2915,2.3315,0;3.5698,-1.7414,0;2.5698,-1.74,0;3.0691,-2.2407,0;5.385,3.0239,0;4.5208,3.5271,0;

Duplicates CHEMBL103157_s0_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103000-0000103249/CHEMBL103157_s0_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103000-0000103249/CHEMBL103157_s0_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103000-0000103249/CHEMBL103157_s0_p0.sdf

Formula	C₁₉H₂₆FN
MW	287.42
InChIKey	SHBWFWVQWMKEMZ-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	47
Number_Heavy_Atoms	21
Number_Rings	3
Number_Bonds	49
Rotat_Bonds	2
Unbranched_Chain	2
Chiral_Centers	3
ONatoms	1
HB_Donor	0
HB_Acceptor	0
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	1
Lipinski_Violations	0
XLogP3	0
XLogP	4.29
logP	4.254
PSA	3.24
MR	91.201
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	35.29809
PM7_Total_Energy_ev	-3333.58664
PM7_Electronic_Energy_ev	-26303.06774
PM7_Dipole_Debye	2.01774
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.278
PM7_LUMO_Energy_ev	-0.069
PM7_COSMO_Area_square_ang	324.04
PM7_COSMO_Volue_cubic_ang	379.73
PM7_Electron_Affinity_ev	0.069
PM7_Ionization_Energy_ev	8.278
PM7_Energy_Gap_ev	8.209
PM7_Global_Hardness_ev	4.1045
PM7_Global_Softness_ev	0.24363503471799244
PM7_Chemical_Potential_ev	-4.1735
PM7_Electronigativity_ev	4.1735
PM7_Back_Donation_Energy_ev	-1.026125
PM7_Electrophilicity_ev	2.121829973200146
OPENEYE_Name	(1~{R},10~{R},13~{S})-4-fluoro-1,13-dimethyl-10-(3-methylbut-2-enyl)-10-azatricyclo[7.3.1.0^{2,7}]trideca-2(7),3,5-triene
SMILES	c1cc(cc2c1CC3C(C2(CCN3CC=C(C)C)C)C)F
Canonical_SMILES	CC(=CCN1CC[C@@]2([C@@H]([C@@H]1Cc1c2cc(cc1)F)C)C)C
InChI	1/C19H26FN/c1-13(2)7-9-21-10-8-19(4)14(3)18(21)11-15-5-6-16(20)12-17(15)19/h5-7,12,14,18H,8-11H2,1-4H3
InChI_3D	1S/C19H26FN/c1-13(2)7-9-21-10-8-19(4)14(3)18(21)11-15-5-6-16(20)12-17(15)19/h5-7,12,14,18H,8-11H2,1-4H3/t14-,18+,19-/m1/s1
AuxInfo	1/0/N:15,16,17,18,1,2,7,10,19,11,9,3,8,12,4,6,5,13,14,21,20/E:(1,2)/rA:47cCCCCCCCCCCCCCCCCCCCNFHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;s3d4;s2d3;;d7;s4;;s10;;s9s12;s5s10s12;s8;s8;s12;s14;s7;s11s13s19;s6;s1;s2;s3;s7;s9;s9;s10;s10;s11;s11;s12;s13;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;/rC:.514,.889,0;;1.5455,-.8888,0;1.536,.8911,0;2.0517,.0022,0;.5157,-.889,0;5.456,4.1397,0;4.9592,5.0076,0;2.0411,1.7728,0;4.0723,-.0006,0;4.5856,.8785,0;3.5672,.8861,0;3.0619,1.7728,0;3.0724,.0093,0;5.4624,5.8717,0;3.9592,5.0112,0;4.9083,2.0103,0;3.0698,-1.7407,0;4.9529,3.2755,0;4.0723,1.7632,0;.0167,-1.7556,0;.2637,1.3218,0;-.5,-.0004,0;1.797,-1.3209,0;5.956,4.1379,0;1.5709,1.9428,0;2.1274,2.2653,0;4.541,-.1747,0;3.9814,-.4923,0;4.9687,1.1998,0;4.9678,.5561,0;3.9517,.5665,0;3.0643,2.2728,0;5.8945,5.6201,0;5.0303,6.1233,0;5.714,6.3038,0;3.9574,4.5112,0;3.9611,5.5112,0;3.4592,5.0131,0;4.5871,2.3935,0;5.2295,1.6271,0;5.2915,2.3315,0;3.5698,-1.7414,0;2.5698,-1.74,0;3.0691,-2.2407,0;5.385,3.0239,0;4.5208,3.5271,0;
Duplicates	CHEMBL103157_s0_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103000-0000103249/CHEMBL103157_s0_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103000-0000103249/CHEMBL103157_s0_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103000-0000103249/CHEMBL103157_s0_p0.sdf