CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL103156_s0_p0 (3263)

Formula C₁₉H₂₈FN

MW 289.44

InChIKey QQOVHQPJWOEKRH-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 49

Number_Heavy_Atoms 21

Number_Rings 3

Number_Bonds 51

Rotat_Bonds 3

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 1

XLogP3 0

XLogP 5

logP 4.3339

PSA 3.24

MR 91.675

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 14.93098

PM7_Total_Energy_ev -3361.10541

PM7_Electronic_Energy_ev -27224.34631

PM7_Dipole_Debye 1.4326

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.237

PM7_LUMO_Energy_ev -0.081

PM7_COSMO_Area_square_ang 320.43

PM7_COSMO_Volue_cubic_ang 390.63

PM7_Electron_Affinity_ev 0.081

PM7_Ionization_Energy_ev 8.237

PM7_Energy_Gap_ev 8.156

PM7_Global_Hardness_ev 4.078

PM7_Global_Softness_ev 0.24521824423737126

PM7_Chemical_Potential_ev -4.159

PM7_Electronigativity_ev 4.159

PM7_Back_Donation_Energy_ev -1.0195

PM7_Electrophilicity_ev 2.1208044384502207

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

SMILES c1cc(cc2c1CC3C(C2(CCN3CCC(C)C)C)C)F

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

InChI 1/C19H28FN/c1-13(2)7-9-21-10-8-19(4)14(3)18(21)11-15-5-6-16(20)12-17(15)19/h5-6,12-14,18H,7-11H2,1-4H3

InChI_3D 1S/C19H28FN/c1-13(2)7-9-21-10-8-19(4)14(3)18(21)11-15-5-6-16(20)12-17(15)19/h5-6,12-14,18H,7-11H2,1-4H3/t14-,18+,19-/m1/s1

AuxInfo 1/0/N:15,16,13,14,1,2,17,8,18,9,7,3,19,10,4,6,5,11,12,21,20/E:(1,2)/rA:49cCCCCCCCCCCCCCCCCCCCNFHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;s3d4;s2d3;s4;;s8;;s7s10;s5s8s10;s10;s12;;;;s17;s15s16s17;s9s11s18;s6;s1;s2;s3;s7;s7;s8;s8;s9;s9;s10;s11;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s18;s18;s19;/rC:.514,.889,0;;1.5455,-.8888,0;1.536,.8911,0;2.0517,.0022,0;.5157,-.889,0;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;4.9083,2.0103,0;3.0698,-1.7407,0;6.8234,4.5007,0;6.4624,5.8681,0;5.456,4.1397,0;4.9529,3.2755,0;5.9592,5.0039,0;4.0723,1.7632,0;.0167,-1.7556,0;.2637,1.3218,0;-.5,-.0004,0;1.797,-1.3209,0;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;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;7.075,4.9328,0;6.5718,4.0686,0;7.2555,4.2491,0;6.0303,6.1196,0;6.714,6.3001,0;6.8945,5.6165,0;5.8881,3.8881,0;5.024,4.3913,0;5.385,3.0239,0;4.5208,3.5271,0;5.5271,5.2555,0;

Duplicates CHEMBL103156_s0_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103000-0000103249/CHEMBL103156_s0_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103000-0000103249/CHEMBL103156_s0_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103000-0000103249/CHEMBL103156_s0_p0.sdf

Formula	C₁₉H₂₈FN
MW	289.44
InChIKey	QQOVHQPJWOEKRH-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	49
Number_Heavy_Atoms	21
Number_Rings	3
Number_Bonds	51
Rotat_Bonds	3
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	1
XLogP3	0
XLogP	5
logP	4.3339
PSA	3.24
MR	91.675
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	14.93098
PM7_Total_Energy_ev	-3361.10541
PM7_Electronic_Energy_ev	-27224.34631
PM7_Dipole_Debye	1.4326
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.237
PM7_LUMO_Energy_ev	-0.081
PM7_COSMO_Area_square_ang	320.43
PM7_COSMO_Volue_cubic_ang	390.63
PM7_Electron_Affinity_ev	0.081
PM7_Ionization_Energy_ev	8.237
PM7_Energy_Gap_ev	8.156
PM7_Global_Hardness_ev	4.078
PM7_Global_Softness_ev	0.24521824423737126
PM7_Chemical_Potential_ev	-4.159
PM7_Electronigativity_ev	4.159
PM7_Back_Donation_Energy_ev	-1.0195
PM7_Electrophilicity_ev	2.1208044384502207
OPENEYE_Name	(1~{R},10~{S},13~{S})-4-fluoro-10-isopentyl-1,13-dimethyl-10-azatricyclo[7.3.1.0^{2,7}]trideca-2(7),3,5-triene
SMILES	c1cc(cc2c1CC3C(C2(CCN3CCC(C)C)C)C)F
Canonical_SMILES	CC(CCN1CC[C@@]2([C@@H]([C@@H]1Cc1c2cc(cc1)F)C)C)C
InChI	1/C19H28FN/c1-13(2)7-9-21-10-8-19(4)14(3)18(21)11-15-5-6-16(20)12-17(15)19/h5-6,12-14,18H,7-11H2,1-4H3
InChI_3D	1S/C19H28FN/c1-13(2)7-9-21-10-8-19(4)14(3)18(21)11-15-5-6-16(20)12-17(15)19/h5-6,12-14,18H,7-11H2,1-4H3/t14-,18+,19-/m1/s1
AuxInfo	1/0/N:15,16,13,14,1,2,17,8,18,9,7,3,19,10,4,6,5,11,12,21,20/E:(1,2)/rA:49cCCCCCCCCCCCCCCCCCCCNFHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;s3d4;s2d3;s4;;s8;;s7s10;s5s8s10;s10;s12;;;;s17;s15s16s17;s9s11s18;s6;s1;s2;s3;s7;s7;s8;s8;s9;s9;s10;s11;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s18;s18;s19;/rC:.514,.889,0;;1.5455,-.8888,0;1.536,.8911,0;2.0517,.0022,0;.5157,-.889,0;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;4.9083,2.0103,0;3.0698,-1.7407,0;6.8234,4.5007,0;6.4624,5.8681,0;5.456,4.1397,0;4.9529,3.2755,0;5.9592,5.0039,0;4.0723,1.7632,0;.0167,-1.7556,0;.2637,1.3218,0;-.5,-.0004,0;1.797,-1.3209,0;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;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;7.075,4.9328,0;6.5718,4.0686,0;7.2555,4.2491,0;6.0303,6.1196,0;6.714,6.3001,0;6.8945,5.6165,0;5.8881,3.8881,0;5.024,4.3913,0;5.385,3.0239,0;4.5208,3.5271,0;5.5271,5.2555,0;
Duplicates	CHEMBL103156_s0_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103000-0000103249/CHEMBL103156_s0_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103000-0000103249/CHEMBL103156_s0_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103000-0000103249/CHEMBL103156_s0_p0.sdf