CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5196910_m1_s0_p7 (2539763)

Formula C₁₇H₂₁FN

MW 258.36

InChIKey DGXWXFFGUUVYLQ-SDHWELOSNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 40

Number_Heavy_Atoms 19

Number_Rings 5

Number_Bonds 44

Rotat_Bonds 0

Unbranched_Chain 1

Chiral_Centers 5

ONatoms 1

HB_Donor 1

HB_Acceptor 0

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 1

Lipinski_Violations 0

XLogP3 0

XLogP 3.53

logP 2.9712

PSA 27.64

MR 74.6221

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 238.30659

PM7_Total_Energy_ev -3012.01046

PM7_Electronic_Energy_ev -23057.99899

PM7_Dipole_Debye 18.11641

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.924

PM7_LUMO_Energy_ev -3.401

PM7_COSMO_Area_square_ang 265.87

PM7_COSMO_Volue_cubic_ang 317.48

PM7_Electron_Affinity_ev 3.401

PM7_Ionization_Energy_ev 11.924

PM7_Energy_Gap_ev 8.523

PM7_Global_Hardness_ev 4.2615

PM7_Global_Softness_ev 0.23465915757362432

PM7_Chemical_Potential_ev -7.6625

PM7_Electronigativity_ev 7.6625

PM7_Back_Donation_Energy_ev -1.065375

PM7_Electrophilicity_ev 6.888877889240877

OPENEYE_Name [(1~{R},3~{S},10~{R},12~{R},14~{R})-7-fluoro-12-methyl-1-pentacyclo[10.3.1.0^{3,14}.0^{4,9}.0^{10,14}]hexadeca-4(9),5,7-trienyl]ammonium

SMILES c1cc(cc2c1C3CC4(CC35C2CC(C5)(C4)C)[NH3+])F

Canonical_SMILES Fc1ccc2c(c1)[C@@H]1C[C@@]3(C[C@@]41[C@@H]2C[C@](C4)(C3)[NH3+])C

InChI 1/C17H20FN/c1-15-5-13-12-4-10(18)2-3-11(12)14-6-16(19,7-15)9-17(13,14)8-15/h2-4,13-14H,5-9,19H2,1H3/p+1/fC17H21FN/h19H/q+1

InChI_3D 1S/C17H20FN/c1-15-5-13-12-4-10(18)2-3-11(12)14-6-16(19,7-15)9-17(13,14)8-15/h2-4,13-14H,5-9,19H2,1H3/p+1/t13-,14+,15-,16+,17+/m0/s1

AuxInfo 1/1/N:17,2,1,3,7,8,11,9,10,6,4,5,13,12,15,16,14,19,18/F:m/rA:40cCCCCCCCCCCCCCCCCCN+FHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;s3d4;s2d3;;;;;;s4s8;s5s7;s9s10s12s13;s7s9s11;s8s10s11;s15;s16;s6;s1;s2;s3;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s13;s17;s17;s17;s18;s18;s18;/rC:;-.5,-.866,0;1,-1.7321,0;1,0,0;1.5,-.866,0;0,-1.7321,0;1.4567,4.3287,0;1.4175,1.711,0;-.0894,3.8518,0;1.4418,3.3288,0;.2588,5.6198,0;1.6691,.7431,0;1.4418,3.3288,0;.4862,3.0341,0;.5104,4.6519,0;2.0174,2.5111,0;-1.2066,4.9901,0;2.478,1.6235,0;-.5,-2.5981,0;-.25,.433,0;-1,-.866,0;1.25,-2.1651,0;1.568,4.8162,0;1.9531,4.269,0;.9738,1.4807,0;1.0942,2.0924,0;-.466,3.5228,0;-.456,4.1919,0;1.2452,3.7886,0;1.8785,3.5723,0;.3554,6.1103,0;.7586,5.6347,0;1.7731,.2541,0;1.2801,2.8557,0;-1.11,5.4807,0;-1.3033,4.4996,0;-1.6972,5.0868,0;2.9218,1.8538,0;2.0342,1.3932,0;2.7083,1.1797,0;

Duplicates CHEMBL5196910_m1_s0_p7;CHEMBL5222356_s0_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196750-0005196999/CHEMBL5196910_m1_s0_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196750-0005196999/CHEMBL5196910_m1_s0_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196750-0005196999/CHEMBL5196910_m1_s0_p7.sdf

Formula	C₁₇H₂₁FN
MW	258.36
InChIKey	DGXWXFFGUUVYLQ-SDHWELOSNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	40
Number_Heavy_Atoms	19
Number_Rings	5
Number_Bonds	44
Rotat_Bonds	0
Unbranched_Chain	1
Chiral_Centers	5
ONatoms	1
HB_Donor	1
HB_Acceptor	0
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	1
Lipinski_Violations	0
XLogP3	0
XLogP	3.53
logP	2.9712
PSA	27.64
MR	74.6221
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	238.30659
PM7_Total_Energy_ev	-3012.01046
PM7_Electronic_Energy_ev	-23057.99899
PM7_Dipole_Debye	18.11641
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.924
PM7_LUMO_Energy_ev	-3.401
PM7_COSMO_Area_square_ang	265.87
PM7_COSMO_Volue_cubic_ang	317.48
PM7_Electron_Affinity_ev	3.401
PM7_Ionization_Energy_ev	11.924
PM7_Energy_Gap_ev	8.523
PM7_Global_Hardness_ev	4.2615
PM7_Global_Softness_ev	0.23465915757362432
PM7_Chemical_Potential_ev	-7.6625
PM7_Electronigativity_ev	7.6625
PM7_Back_Donation_Energy_ev	-1.065375
PM7_Electrophilicity_ev	6.888877889240877
OPENEYE_Name	[(1~{R},3~{S},10~{R},12~{R},14~{R})-7-fluoro-12-methyl-1-pentacyclo[10.3.1.0^{3,14}.0^{4,9}.0^{10,14}]hexadeca-4(9),5,7-trienyl]ammonium
SMILES	c1cc(cc2c1C3CC4(CC35C2CC(C5)(C4)C)[NH3+])F
Canonical_SMILES	Fc1ccc2c(c1)[C@@H]1C[C@@]3(C[C@@]41[C@@H]2C[C@](C4)(C3)[NH3+])C
InChI	1/C17H20FN/c1-15-5-13-12-4-10(18)2-3-11(12)14-6-16(19,7-15)9-17(13,14)8-15/h2-4,13-14H,5-9,19H2,1H3/p+1/fC17H21FN/h19H/q+1
InChI_3D	1S/C17H20FN/c1-15-5-13-12-4-10(18)2-3-11(12)14-6-16(19,7-15)9-17(13,14)8-15/h2-4,13-14H,5-9,19H2,1H3/p+1/t13-,14+,15-,16+,17+/m0/s1
AuxInfo	1/1/N:17,2,1,3,7,8,11,9,10,6,4,5,13,12,15,16,14,19,18/F:m/rA:40cCCCCCCCCCCCCCCCCCN+FHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;s3d4;s2d3;;;;;;s4s8;s5s7;s9s10s12s13;s7s9s11;s8s10s11;s15;s16;s6;s1;s2;s3;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s13;s17;s17;s17;s18;s18;s18;/rC:;-.5,-.866,0;1,-1.7321,0;1,0,0;1.5,-.866,0;0,-1.7321,0;1.4567,4.3287,0;1.4175,1.711,0;-.0894,3.8518,0;1.4418,3.3288,0;.2588,5.6198,0;1.6691,.7431,0;1.4418,3.3288,0;.4862,3.0341,0;.5104,4.6519,0;2.0174,2.5111,0;-1.2066,4.9901,0;2.478,1.6235,0;-.5,-2.5981,0;-.25,.433,0;-1,-.866,0;1.25,-2.1651,0;1.568,4.8162,0;1.9531,4.269,0;.9738,1.4807,0;1.0942,2.0924,0;-.466,3.5228,0;-.456,4.1919,0;1.2452,3.7886,0;1.8785,3.5723,0;.3554,6.1103,0;.7586,5.6347,0;1.7731,.2541,0;1.2801,2.8557,0;-1.11,5.4807,0;-1.3033,4.4996,0;-1.6972,5.0868,0;2.9218,1.8538,0;2.0342,1.3932,0;2.7083,1.1797,0;
Duplicates	CHEMBL5196910_m1_s0_p7;CHEMBL5222356_s0_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196750-0005196999/CHEMBL5196910_m1_s0_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196750-0005196999/CHEMBL5196910_m1_s0_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196750-0005196999/CHEMBL5196910_m1_s0_p7.sdf