CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL109869_s0_p7 (10638)

Formula C₁₇H₁₈FN₂

MW 269.34

InChIKey HXXFZJUEWKJOGB-UTUXOZKBNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 38

Number_Heavy_Atoms 20

Number_Rings 4

Number_Bonds 41

Rotat_Bonds 0

Unbranched_Chain 1

Chiral_Centers 2

ONatoms 2

HB_Donor 1

HB_Acceptor 0

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 2.91

logP 3.9524

PSA 40.16

MR 81.0721

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 135.22424

PM7_Total_Energy_ev -3163.06402

PM7_Electronic_Energy_ev -23199.5821

PM7_Dipole_Debye 3.06368

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.301

PM7_LUMO_Energy_ev -4.91

PM7_COSMO_Area_square_ang 279.16

PM7_COSMO_Volue_cubic_ang 315.03

PM7_Electron_Affinity_ev 4.91

PM7_Ionization_Energy_ev 12.301

PM7_Energy_Gap_ev 7.391

PM7_Global_Hardness_ev 3.6955

PM7_Global_Softness_ev 0.2705993776214315

PM7_Chemical_Potential_ev -8.6055

PM7_Electronigativity_ev 8.6055

PM7_Back_Donation_Energy_ev -0.923875

PM7_Electrophilicity_ev 10.019568427817616

OPENEYE_Name (1~{R},13~{R})-5-fluoro-15-methyl-10-azoniatetracyclo[11.3.1.0^{2,11}.0^{4,9}]heptadeca-2,4(9),5,7,10,14-hexaen-3-amine

SMILES c1cc2c(c(c3c([nH+]2)CC4C=C(CC3C4)C)N)c(c1)F

Canonical_SMILES CC1=C[C@@H]2C[C@H](C1)c1c(C2)[nH+]c2c(c1N)c(F)ccc2

InChI 1/C17H17FN2/c1-9-5-10-7-11(6-9)15-14(8-10)20-13-4-2-3-12(18)16(13)17(15)19/h2-5,10-11H,6-8H2,1H3,(H2,19,20)/p+1/fC17H18FN2/h20H,19H2/q+1

InChI_3D 1S/C17H17FN2/c1-9-5-10-7-11(6-9)15-14(8-10)20-13-4-2-3-12(18)16(13)17(15)19/h2-5,10-11H,6-8H2,1H3,(H2,19,20)/p+1/t10-,11+/m1/s1

AuxInfo 1/1/N:17,1,3,2,10,13,14,12,11,16,15,8,6,9,5,4,7,20,19,18/F:m/rA:38cCCCCCCCCCCCCCCCCCN+NFHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;s2d4;s4d5;d3s4;s5;;d10;s9;s11;;s5s13s14;s10s12s14;s11;s6d9;s7;s8;s1;s2;s3;s10;s12;s12;s13;s13;s14;s14;s15;s16;s17;s17;s17;s19;s19;s18;/rC:;.5057,.8804,0;.5124,-.8776,0;2.0287,.0079,0;3.5434,.8938,0;1.5162,.8854,0;3.0463,.0116,0;1.5307,-.8746,0;3.0308,1.7704,0;5.5667,2.6422,0;6.0798,1.7577,0;3.5359,2.6518,0;5.5667,.8788,0;5.0616,1.7653,0;4.5668,.8942,0;4.5564,2.6518,0;7.0798,1.7563,0;2.0209,1.7647,0;3.5524,-.8509,0;2.0362,-1.7374,0;-.5,-.0018,0;.2542,1.3125,0;.2641,-1.3116,0;5.8183,3.0743,0;3.0657,2.8218,0;3.6222,3.1443,0;6.0351,.7039,0;5.474,.3875,0;5.4451,2.0861,0;5.4455,1.445,0;4.563,.3942,0;4.5588,3.1518,0;7.0805,2.2563,0;7.0791,1.2563,0;7.5798,1.7556,0;4.0524,-.8474,0;3.3055,-1.2856,0;1.7691,2.1967,0;

Duplicates CHEMBL109869_s0_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109750-0000109999/CHEMBL109869_s0_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109750-0000109999/CHEMBL109869_s0_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109750-0000109999/CHEMBL109869_s0_p7.sdf

Formula	C₁₇H₁₈FN₂
MW	269.34
InChIKey	HXXFZJUEWKJOGB-UTUXOZKBNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	38
Number_Heavy_Atoms	20
Number_Rings	4
Number_Bonds	41
Rotat_Bonds	0
Unbranched_Chain	1
Chiral_Centers	2
ONatoms	2
HB_Donor	1
HB_Acceptor	0
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	2.91
logP	3.9524
PSA	40.16
MR	81.0721
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	135.22424
PM7_Total_Energy_ev	-3163.06402
PM7_Electronic_Energy_ev	-23199.5821
PM7_Dipole_Debye	3.06368
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.301
PM7_LUMO_Energy_ev	-4.91
PM7_COSMO_Area_square_ang	279.16
PM7_COSMO_Volue_cubic_ang	315.03
PM7_Electron_Affinity_ev	4.91
PM7_Ionization_Energy_ev	12.301
PM7_Energy_Gap_ev	7.391
PM7_Global_Hardness_ev	3.6955
PM7_Global_Softness_ev	0.2705993776214315
PM7_Chemical_Potential_ev	-8.6055
PM7_Electronigativity_ev	8.6055
PM7_Back_Donation_Energy_ev	-0.923875
PM7_Electrophilicity_ev	10.019568427817616
OPENEYE_Name	(1~{R},13~{R})-5-fluoro-15-methyl-10-azoniatetracyclo[11.3.1.0^{2,11}.0^{4,9}]heptadeca-2,4(9),5,7,10,14-hexaen-3-amine
SMILES	c1cc2c(c(c3c([nH+]2)CC4C=C(CC3C4)C)N)c(c1)F
Canonical_SMILES	CC1=C[C@@H]2C[C@H](C1)c1c(C2)[nH+]c2c(c1N)c(F)ccc2
InChI	1/C17H17FN2/c1-9-5-10-7-11(6-9)15-14(8-10)20-13-4-2-3-12(18)16(13)17(15)19/h2-5,10-11H,6-8H2,1H3,(H2,19,20)/p+1/fC17H18FN2/h20H,19H2/q+1
InChI_3D	1S/C17H17FN2/c1-9-5-10-7-11(6-9)15-14(8-10)20-13-4-2-3-12(18)16(13)17(15)19/h2-5,10-11H,6-8H2,1H3,(H2,19,20)/p+1/t10-,11+/m1/s1
AuxInfo	1/1/N:17,1,3,2,10,13,14,12,11,16,15,8,6,9,5,4,7,20,19,18/F:m/rA:38cCCCCCCCCCCCCCCCCCN+NFHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;s2d4;s4d5;d3s4;s5;;d10;s9;s11;;s5s13s14;s10s12s14;s11;s6d9;s7;s8;s1;s2;s3;s10;s12;s12;s13;s13;s14;s14;s15;s16;s17;s17;s17;s19;s19;s18;/rC:;.5057,.8804,0;.5124,-.8776,0;2.0287,.0079,0;3.5434,.8938,0;1.5162,.8854,0;3.0463,.0116,0;1.5307,-.8746,0;3.0308,1.7704,0;5.5667,2.6422,0;6.0798,1.7577,0;3.5359,2.6518,0;5.5667,.8788,0;5.0616,1.7653,0;4.5668,.8942,0;4.5564,2.6518,0;7.0798,1.7563,0;2.0209,1.7647,0;3.5524,-.8509,0;2.0362,-1.7374,0;-.5,-.0018,0;.2542,1.3125,0;.2641,-1.3116,0;5.8183,3.0743,0;3.0657,2.8218,0;3.6222,3.1443,0;6.0351,.7039,0;5.474,.3875,0;5.4451,2.0861,0;5.4455,1.445,0;4.563,.3942,0;4.5588,3.1518,0;7.0805,2.2563,0;7.0791,1.2563,0;7.5798,1.7556,0;4.0524,-.8474,0;3.3055,-1.2856,0;1.7691,2.1967,0;
Duplicates	CHEMBL109869_s0_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109750-0000109999/CHEMBL109869_s0_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109750-0000109999/CHEMBL109869_s0_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109750-0000109999/CHEMBL109869_s0_p7.sdf