CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5187677_s0_p0 (2529601)

Formula C₁₆H₁₈FN

MW 243.32

InChIKey IXSYMZJDFHHWMM-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 36

Number_Heavy_Atoms 18

Number_Rings 5

Number_Bonds 40

Rotat_Bonds 0

Unbranched_Chain 1

Chiral_Centers 5

ONatoms 1

HB_Donor 1

HB_Acceptor 0

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 1

Lipinski_Violations 0

XLogP3 0

XLogP 2.63

logP 3.9512

PSA 26.02

MR 68.9484

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 97.93494

PM7_Total_Energy_ev -2855.06092

PM7_Electronic_Energy_ev -20956.07358

PM7_Dipole_Debye 0.78673

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.211

PM7_LUMO_Energy_ev 0.121

PM7_COSMO_Area_square_ang 247.04

PM7_COSMO_Volue_cubic_ang 292.33

PM7_Electron_Affinity_ev -0.121

PM7_Ionization_Energy_ev 9.211

PM7_Energy_Gap_ev 9.332

PM7_Global_Hardness_ev 4.666

PM7_Global_Softness_ev 0.2143163309044149

PM7_Chemical_Potential_ev -4.545

PM7_Electronigativity_ev 4.545

PM7_Back_Donation_Energy_ev -1.1665

PM7_Electrophilicity_ev 2.213568902700386

OPENEYE_Name (1~{S},3~{S},10~{R},12~{S},14~{R})-12-fluoropentacyclo[10.3.1.0^{3,14}.0^{4,9}.0^{10,14}]hexadeca-4,6,8-trien-1-amine

SMILES c1ccc2c(c1)C3CC4(CC35C2CC(C5)(C4)F)N

Canonical_SMILES N[C@]12C[C@H]3[C@@]4(C2)C[C@@](C1)(F)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

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/t12-,13+,14+,15+,16+/m0/s1

AuxInfo 1/0/N:2,1,4,3,8,7,11,10,9,6,5,13,12,16,15,14,18,17/rA:36cCCCCCCCCCCCCCCCCNFHHHHHHHHHHHHHHHHHH/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;/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;3.8753,-1.778,0;3.1455,-1.3118,0;

Duplicates CHEMBL5187677_s0_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187500-0005187749/CHEMBL5187677_s0_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187500-0005187749/CHEMBL5187677_s0_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187500-0005187749/CHEMBL5187677_s0_p0.sdf

Formula	C₁₆H₁₈FN
MW	243.32
InChIKey	IXSYMZJDFHHWMM-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	36
Number_Heavy_Atoms	18
Number_Rings	5
Number_Bonds	40
Rotat_Bonds	0
Unbranched_Chain	1
Chiral_Centers	5
ONatoms	1
HB_Donor	1
HB_Acceptor	0
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	1
Lipinski_Violations	0
XLogP3	0
XLogP	2.63
logP	3.9512
PSA	26.02
MR	68.9484
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	97.93494
PM7_Total_Energy_ev	-2855.06092
PM7_Electronic_Energy_ev	-20956.07358
PM7_Dipole_Debye	0.78673
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.211
PM7_LUMO_Energy_ev	0.121
PM7_COSMO_Area_square_ang	247.04
PM7_COSMO_Volue_cubic_ang	292.33
PM7_Electron_Affinity_ev	-0.121
PM7_Ionization_Energy_ev	9.211
PM7_Energy_Gap_ev	9.332
PM7_Global_Hardness_ev	4.666
PM7_Global_Softness_ev	0.2143163309044149
PM7_Chemical_Potential_ev	-4.545
PM7_Electronigativity_ev	4.545
PM7_Back_Donation_Energy_ev	-1.1665
PM7_Electrophilicity_ev	2.213568902700386
OPENEYE_Name	(1~{S},3~{S},10~{R},12~{S},14~{R})-12-fluoropentacyclo[10.3.1.0^{3,14}.0^{4,9}.0^{10,14}]hexadeca-4,6,8-trien-1-amine
SMILES	c1ccc2c(c1)C3CC4(CC35C2CC(C5)(C4)F)N
Canonical_SMILES	N[C@]12C[C@H]3[C@@]4(C2)C[C@@](C1)(F)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
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/t12-,13+,14+,15+,16+/m0/s1
AuxInfo	1/0/N:2,1,4,3,8,7,11,10,9,6,5,13,12,16,15,14,18,17/rA:36cCCCCCCCCCCCCCCCCNFHHHHHHHHHHHHHHHHHH/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;/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;3.8753,-1.778,0;3.1455,-1.3118,0;
Duplicates	CHEMBL5187677_s0_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187500-0005187749/CHEMBL5187677_s0_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187500-0005187749/CHEMBL5187677_s0_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187500-0005187749/CHEMBL5187677_s0_p0.sdf