CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5196128_m2_s0_p7 (2538883)

Formula C₁₇H₂₁FN

MW 258.36

InChIKey VKAHKSRFJUKJOC-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 262.49965

PM7_Total_Energy_ev -3010.96404

PM7_Electronic_Energy_ev -23162.52022

PM7_Dipole_Debye 16.14885

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.03

PM7_LUMO_Energy_ev -3.379

PM7_COSMO_Area_square_ang 267.14

PM7_COSMO_Volue_cubic_ang 317.06

PM7_Electron_Affinity_ev 3.379

PM7_Ionization_Energy_ev 12.03

PM7_Energy_Gap_ev 8.651

PM7_Global_Hardness_ev 4.3255

PM7_Global_Softness_ev 0.2311871459946827

PM7_Chemical_Potential_ev -7.7045

PM7_Electronigativity_ev 7.7045

PM7_Back_Donation_Energy_ev -1.081375

PM7_Electrophilicity_ev 6.861555918390938

OPENEYE_Name [(1~{R},3~{R},10~{R},12~{R},14~{S})-8-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 c1cc2c(c(c1)F)C3CC4(CC35C2CC(C5)(C4)[NH3+])C

Canonical_SMILES Fc1cccc2c1[C@@H]1C[C@@]3(C[C@@]41[C@H]2C[C@](C4)(C3)[NH3+])C

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

InChI_3D 1S/C17H20FN/c1-15-5-12-14-10(3-2-4-13(14)18)11-6-16(19,7-15)9-17(11,12)8-15/h2-4,11-12H,5-9,19H2,1H3/p+1/t11-,12-,15-,16+,17-/m0/s1

AuxInfo 1/1/N:17,1,2,3,7,8,11,9,10,4,12,13,6,5,15,16,14,19,18/F:m/rA:40cCCCCCCCCCCCCCCCCCN+FHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d4;d3s5;;;;;;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;1,0,0;0,1.7321,0;1,1.7321,0;1.5,.866,0;2.273,2.9491,0;4.5204,4.2919,0;3.662,3.779,0;4.8805,2.7145,0;6.2375,3.9,0;3.662,3.779,0;1.309,2.6831,0;3.8845,2.8041,0;2.666,3.8687,0;5.2735,3.634,0;1.667,3.8238,0;6.4249,2.3161,0;2.5,.866,0;-.25,-.433,0;-1,.866,0;1.25,-.433,0;2.7649,2.8599,0;2.2954,2.4496,0;4.2205,4.692,0;4.887,4.632,0;3.6545,4.279,0;4.1584,3.8387,0;5.3583,2.5671,0;4.7838,2.2239,0;6.0005,4.3403,0;6.614,4.229,0;3.333,3.4025,0;.8335,2.5286,0;1.6894,3.3243,0;1.6446,4.3233,0;1.1675,3.8014,0;6.0484,1.9871,0;6.8014,2.6451,0;6.7539,1.9396,0;

Duplicates CHEMBL5196128_m2_s0_p7;CHEMBL5222470_s0_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196000-0005196249/CHEMBL5196128_m2_s0_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196000-0005196249/CHEMBL5196128_m2_s0_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196000-0005196249/CHEMBL5196128_m2_s0_p7.sdf

Formula	C₁₇H₂₁FN
MW	258.36
InChIKey	VKAHKSRFJUKJOC-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	262.49965
PM7_Total_Energy_ev	-3010.96404
PM7_Electronic_Energy_ev	-23162.52022
PM7_Dipole_Debye	16.14885
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.03
PM7_LUMO_Energy_ev	-3.379
PM7_COSMO_Area_square_ang	267.14
PM7_COSMO_Volue_cubic_ang	317.06
PM7_Electron_Affinity_ev	3.379
PM7_Ionization_Energy_ev	12.03
PM7_Energy_Gap_ev	8.651
PM7_Global_Hardness_ev	4.3255
PM7_Global_Softness_ev	0.2311871459946827
PM7_Chemical_Potential_ev	-7.7045
PM7_Electronigativity_ev	7.7045
PM7_Back_Donation_Energy_ev	-1.081375
PM7_Electrophilicity_ev	6.861555918390938
OPENEYE_Name	[(1~{R},3~{R},10~{R},12~{R},14~{S})-8-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	c1cc2c(c(c1)F)C3CC4(CC35C2CC(C5)(C4)[NH3+])C
Canonical_SMILES	Fc1cccc2c1[C@@H]1C[C@@]3(C[C@@]41[C@H]2C[C@](C4)(C3)[NH3+])C
InChI	1/C17H20FN/c1-15-5-12-14-10(3-2-4-13(14)18)11-6-16(19,7-15)9-17(11,12)8-15/h2-4,11-12H,5-9,19H2,1H3/p+1/fC17H21FN/h19H/q+1
InChI_3D	1S/C17H20FN/c1-15-5-12-14-10(3-2-4-13(14)18)11-6-16(19,7-15)9-17(11,12)8-15/h2-4,11-12H,5-9,19H2,1H3/p+1/t11-,12-,15-,16+,17-/m0/s1
AuxInfo	1/1/N:17,1,2,3,7,8,11,9,10,4,12,13,6,5,15,16,14,19,18/F:m/rA:40cCCCCCCCCCCCCCCCCCN+FHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d4;d3s5;;;;;;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;1,0,0;0,1.7321,0;1,1.7321,0;1.5,.866,0;2.273,2.9491,0;4.5204,4.2919,0;3.662,3.779,0;4.8805,2.7145,0;6.2375,3.9,0;3.662,3.779,0;1.309,2.6831,0;3.8845,2.8041,0;2.666,3.8687,0;5.2735,3.634,0;1.667,3.8238,0;6.4249,2.3161,0;2.5,.866,0;-.25,-.433,0;-1,.866,0;1.25,-.433,0;2.7649,2.8599,0;2.2954,2.4496,0;4.2205,4.692,0;4.887,4.632,0;3.6545,4.279,0;4.1584,3.8387,0;5.3583,2.5671,0;4.7838,2.2239,0;6.0005,4.3403,0;6.614,4.229,0;3.333,3.4025,0;.8335,2.5286,0;1.6894,3.3243,0;1.6446,4.3233,0;1.1675,3.8014,0;6.0484,1.9871,0;6.8014,2.6451,0;6.7539,1.9396,0;
Duplicates	CHEMBL5196128_m2_s0_p7;CHEMBL5222470_s0_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196000-0005196249/CHEMBL5196128_m2_s0_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196000-0005196249/CHEMBL5196128_m2_s0_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196000-0005196249/CHEMBL5196128_m2_s0_p7.sdf