CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL102677_p0 (2813)

Formula C₁₆H₁₈N₂

MW 238.33

InChIKey ISCXUFJVQXEICF-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 36

Number_Heavy_Atoms 18

Number_Rings 4

Number_Bonds 39

Rotat_Bonds 2

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 2

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 3.27

logP 3.2995

PSA 16.13

MR 78.134

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 65.49565

PM7_Total_Energy_ev -2579.57416

PM7_Electronic_Energy_ev -18683.62295

PM7_Dipole_Debye 0.66441

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.01

PM7_LUMO_Energy_ev -0.917

PM7_COSMO_Area_square_ang 270.61

PM7_COSMO_Volue_cubic_ang 302.68

PM7_Electron_Affinity_ev 0.917

PM7_Ionization_Energy_ev 9.01

PM7_Energy_Gap_ev 8.093

PM7_Global_Hardness_ev 4.0465

PM7_Global_Softness_ev 0.24712714691708884

PM7_Chemical_Potential_ev -4.9635

PM7_Electronigativity_ev 4.9635

PM7_Back_Donation_Energy_ev -1.011625

PM7_Electrophilicity_ev 3.044153249721982

OPENEYE_Name 2-(7-azabicyclo[2.2.1]heptan-7-ylmethyl)quinoline

SMILES c1ccc2c(c1)ccc(n2)CN3C4CCC3CC4

Canonical_SMILES c1ccc2c(c1)nc(cc2)CN1[C@@H]2CC[C@H]1CC2

InChI 1/C16H18N2/c1-2-4-16-12(3-1)5-6-13(17-16)11-18-14-7-8-15(18)10-9-14/h1-6,14-15H,7-11H2

InChI_3D 1S/C16H18N2/c1-2-4-16-12(3-1)5-6-13(17-16)11-18-14-7-8-15(18)10-9-14/h1-6,14-15H,7-11H2/t14-,15+

AuxInfo 1/0/N:1,2,3,5,4,6,10,11,12,13,16,7,9,14,15,8,17,18/E:(7,8,9,10)(14,15)/rA:36nCCCCCCCCCCCCCCCCNNHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d4;d3s4;d5s7;s6;;s10;;s12;s10s12;s11s13;s9;s8d9;s14s15s16;s1;s2;s3;s4;s5;s6;s10;s10;s11;s11;s12;s12;s13;s13;s14;s15;s16;s16;/rC:;0,1.0089,0;.8707,-.4993,0;2.6039,-.5053,0;.8707,1.5185,0;3.4805,-.0073,0;1.7371,0,0;1.7414,1.0089,0;3.4848,1.0014,0;5.2382,2.5759,0;5.7418,1.6912,0;6.7654,3.4451,0;7.2689,2.5604,0;5.7397,3.4411,0;6.7597,1.6789,0;4.3535,1.4968,0;2.6125,1.5125,0;5.8737,2.3637,0;-.4326,-.2506,0;-.4338,1.2576,0;.8712,-.9993,0;2.6011,-1.0053,0;.8707,2.0185,0;3.9121,-.2597,0;4.8537,2.2563,0;4.8562,2.8985,0;5.8236,1.1979,0;5.2705,1.524,0;6.6782,3.9375,0;7.2357,3.6148,0;7.6533,2.8802,0;7.6512,2.2382,0;5.4892,3.8738,0;7.007,1.2444,0;4.1058,1.9311,0;4.6012,1.0624,0;

Duplicates CHEMBL102677_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102500-0000102749/CHEMBL102677_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102500-0000102749/CHEMBL102677_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102500-0000102749/CHEMBL102677_p0.sdf

Formula	C₁₆H₁₈N₂
MW	238.33
InChIKey	ISCXUFJVQXEICF-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	36
Number_Heavy_Atoms	18
Number_Rings	4
Number_Bonds	39
Rotat_Bonds	2
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	2
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	3.27
logP	3.2995
PSA	16.13
MR	78.134
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	65.49565
PM7_Total_Energy_ev	-2579.57416
PM7_Electronic_Energy_ev	-18683.62295
PM7_Dipole_Debye	0.66441
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.01
PM7_LUMO_Energy_ev	-0.917
PM7_COSMO_Area_square_ang	270.61
PM7_COSMO_Volue_cubic_ang	302.68
PM7_Electron_Affinity_ev	0.917
PM7_Ionization_Energy_ev	9.01
PM7_Energy_Gap_ev	8.093
PM7_Global_Hardness_ev	4.0465
PM7_Global_Softness_ev	0.24712714691708884
PM7_Chemical_Potential_ev	-4.9635
PM7_Electronigativity_ev	4.9635
PM7_Back_Donation_Energy_ev	-1.011625
PM7_Electrophilicity_ev	3.044153249721982
OPENEYE_Name	2-(7-azabicyclo[2.2.1]heptan-7-ylmethyl)quinoline
SMILES	c1ccc2c(c1)ccc(n2)CN3C4CCC3CC4
Canonical_SMILES	c1ccc2c(c1)nc(cc2)CN1[C@@H]2CC[C@H]1CC2
InChI	1/C16H18N2/c1-2-4-16-12(3-1)5-6-13(17-16)11-18-14-7-8-15(18)10-9-14/h1-6,14-15H,7-11H2
InChI_3D	1S/C16H18N2/c1-2-4-16-12(3-1)5-6-13(17-16)11-18-14-7-8-15(18)10-9-14/h1-6,14-15H,7-11H2/t14-,15+
AuxInfo	1/0/N:1,2,3,5,4,6,10,11,12,13,16,7,9,14,15,8,17,18/E:(7,8,9,10)(14,15)/rA:36nCCCCCCCCCCCCCCCCNNHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d4;d3s4;d5s7;s6;;s10;;s12;s10s12;s11s13;s9;s8d9;s14s15s16;s1;s2;s3;s4;s5;s6;s10;s10;s11;s11;s12;s12;s13;s13;s14;s15;s16;s16;/rC:;0,1.0089,0;.8707,-.4993,0;2.6039,-.5053,0;.8707,1.5185,0;3.4805,-.0073,0;1.7371,0,0;1.7414,1.0089,0;3.4848,1.0014,0;5.2382,2.5759,0;5.7418,1.6912,0;6.7654,3.4451,0;7.2689,2.5604,0;5.7397,3.4411,0;6.7597,1.6789,0;4.3535,1.4968,0;2.6125,1.5125,0;5.8737,2.3637,0;-.4326,-.2506,0;-.4338,1.2576,0;.8712,-.9993,0;2.6011,-1.0053,0;.8707,2.0185,0;3.9121,-.2597,0;4.8537,2.2563,0;4.8562,2.8985,0;5.8236,1.1979,0;5.2705,1.524,0;6.6782,3.9375,0;7.2357,3.6148,0;7.6533,2.8802,0;7.6512,2.2382,0;5.4892,3.8738,0;7.007,1.2444,0;4.1058,1.9311,0;4.6012,1.0624,0;
Duplicates	CHEMBL102677_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102500-0000102749/CHEMBL102677_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102500-0000102749/CHEMBL102677_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102500-0000102749/CHEMBL102677_p0.sdf