CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5187677_s0_p7 (2529602)

Formula C₁₆H₁₉FN

MW 244.33

InChIKey IXSYMZJDFHHWMM-VPIMCWLZNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 37

Number_Heavy_Atoms 18

Number_Rings 5

Number_Bonds 41

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 2.63

logP 2.5341

PSA 27.64

MR 70.2061

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 246.92209

PM7_Total_Energy_ev -2861.91946

PM7_Electronic_Energy_ev -21310.99188

PM7_Dipole_Debye 15.04748

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.93

PM7_LUMO_Energy_ev -3.548

PM7_COSMO_Area_square_ang 248.1

PM7_COSMO_Volue_cubic_ang 293.55

PM7_Electron_Affinity_ev 3.548

PM7_Ionization_Energy_ev 11.93

PM7_Energy_Gap_ev 8.382

PM7_Global_Hardness_ev 4.191

PM7_Global_Softness_ev 0.23860653781913624

PM7_Chemical_Potential_ev -7.739

PM7_Electronigativity_ev 7.739

PM7_Back_Donation_Energy_ev -1.04775

PM7_Electrophilicity_ev 7.145325817227392

OPENEYE_Name [(1~{S},3~{S},10~{R},12~{S},14~{R})-12-fluoro-1-pentacyclo[10.3.1.0^{3,14}.0^{4,9}.0^{10,14}]hexadeca-4,6,8-trienyl]ammonium

SMILES c1ccc2c(c1)C3CC4(CC35C2CC(C5)(C4)F)[NH3+]

Canonical_SMILES F[C@]12C[C@@H]3[C@@]4(C2)C[C@@](C1)([NH3+])C[C@@H]4c1c3cccc1

InChI 1/C16H18FN/c17-14-5-12-10-3-1-2-4-11(10)13-6-15(18,7-14)9-16(12,13)8-14/h1-4,12-13H,5-9,18H2/p+1/fC16H19FN/h18H/q+1

InChI_3D 1S/C16H18FN/c17-14-5-12-10-3-1-2-4-11(10)13-6-15(18,7-14)9-16(12,13)8-14/h1-4,12-13H,5-9,18H2/p+1/t12-,13+,14+,15+,16+/m0/s1

AuxInfo 1/1/N:2,1,4,3,8,7,11,10,9,6,5,13,12,16,15,14,18,17/F:m/rA:37cCCCCCCCCCCCCCCCCN+FHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;;;;s5s7;s6s8;s9s10s12s13;s7s9s11;s8s10s11;s15;s16;s1;s2;s3;s4;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s13;s17;s17;s17;/rC:;-.5,-.866,0;1,0,0;0,-1.7321,0;1.5,-.866,0;1,-1.7321,0;3.1905,-.3721,0;5.4771,.9028,0;4.6037,.4158,0;4.291,2.0034,0;5.9963,2.5858,0;2.4781,-1.0739,0;4.6037,.4158,0;3.8707,1.096,0;4.1834,-.4915,0;5.2839,1.884,0;3.645,-1.3343,0;4.9607,2.8303,0;-.25,.433,0;-1,-.866,0;1.25,.433,0;-.25,-2.1651,0;2.7692,-.103,0;3.3592,.0986,0;5.9549,1.0502,0;5.6736,.443,0;4.9036,.8159,0;5.033,.1594,0;3.8179,2.165,0;4.4023,2.4908,0;6.4694,2.7474,0;6.2591,2.1604,0;2.1066,-1.4085,0;4.1132,.3192,0;3.2237,-1.0651,0;4.0664,-1.6034,0;3.3758,-1.7556,0;

Duplicates CHEMBL5187677_s0_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187500-0005187749/CHEMBL5187677_s0_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187500-0005187749/CHEMBL5187677_s0_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187500-0005187749/CHEMBL5187677_s0_p7.sdf

Formula	C₁₆H₁₉FN
MW	244.33
InChIKey	IXSYMZJDFHHWMM-VPIMCWLZNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	37
Number_Heavy_Atoms	18
Number_Rings	5
Number_Bonds	41
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	2.63
logP	2.5341
PSA	27.64
MR	70.2061
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	246.92209
PM7_Total_Energy_ev	-2861.91946
PM7_Electronic_Energy_ev	-21310.99188
PM7_Dipole_Debye	15.04748
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.93
PM7_LUMO_Energy_ev	-3.548
PM7_COSMO_Area_square_ang	248.1
PM7_COSMO_Volue_cubic_ang	293.55
PM7_Electron_Affinity_ev	3.548
PM7_Ionization_Energy_ev	11.93
PM7_Energy_Gap_ev	8.382
PM7_Global_Hardness_ev	4.191
PM7_Global_Softness_ev	0.23860653781913624
PM7_Chemical_Potential_ev	-7.739
PM7_Electronigativity_ev	7.739
PM7_Back_Donation_Energy_ev	-1.04775
PM7_Electrophilicity_ev	7.145325817227392
OPENEYE_Name	[(1~{S},3~{S},10~{R},12~{S},14~{R})-12-fluoro-1-pentacyclo[10.3.1.0^{3,14}.0^{4,9}.0^{10,14}]hexadeca-4,6,8-trienyl]ammonium
SMILES	c1ccc2c(c1)C3CC4(CC35C2CC(C5)(C4)F)[NH3+]
Canonical_SMILES	F[C@]12C[C@@H]3[C@@]4(C2)C[C@@](C1)([NH3+])C[C@@H]4c1c3cccc1
InChI	1/C16H18FN/c17-14-5-12-10-3-1-2-4-11(10)13-6-15(18,7-14)9-16(12,13)8-14/h1-4,12-13H,5-9,18H2/p+1/fC16H19FN/h18H/q+1
InChI_3D	1S/C16H18FN/c17-14-5-12-10-3-1-2-4-11(10)13-6-15(18,7-14)9-16(12,13)8-14/h1-4,12-13H,5-9,18H2/p+1/t12-,13+,14+,15+,16+/m0/s1
AuxInfo	1/1/N:2,1,4,3,8,7,11,10,9,6,5,13,12,16,15,14,18,17/F:m/rA:37cCCCCCCCCCCCCCCCCN+FHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;;;;s5s7;s6s8;s9s10s12s13;s7s9s11;s8s10s11;s15;s16;s1;s2;s3;s4;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s13;s17;s17;s17;/rC:;-.5,-.866,0;1,0,0;0,-1.7321,0;1.5,-.866,0;1,-1.7321,0;3.1905,-.3721,0;5.4771,.9028,0;4.6037,.4158,0;4.291,2.0034,0;5.9963,2.5858,0;2.4781,-1.0739,0;4.6037,.4158,0;3.8707,1.096,0;4.1834,-.4915,0;5.2839,1.884,0;3.645,-1.3343,0;4.9607,2.8303,0;-.25,.433,0;-1,-.866,0;1.25,.433,0;-.25,-2.1651,0;2.7692,-.103,0;3.3592,.0986,0;5.9549,1.0502,0;5.6736,.443,0;4.9036,.8159,0;5.033,.1594,0;3.8179,2.165,0;4.4023,2.4908,0;6.4694,2.7474,0;6.2591,2.1604,0;2.1066,-1.4085,0;4.1132,.3192,0;3.2237,-1.0651,0;4.0664,-1.6034,0;3.3758,-1.7556,0;
Duplicates	CHEMBL5187677_s0_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187500-0005187749/CHEMBL5187677_s0_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187500-0005187749/CHEMBL5187677_s0_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187500-0005187749/CHEMBL5187677_s0_p7.sdf