CompChem-Database: compound details

CompChem-Database: details for selected entry

DB14841_p0 (12058)

Formula C₁₅H₁₅N

MW 209.29

InChIKey HKHCSWPSUSWGLI-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 31

Number_Heavy_Atoms 16

Number_Rings 4

Number_Bonds 34

Rotat_Bonds 1

Unbranched_Chain 0

Chiral_Centers 2

ONatoms 1

HB_Donor 1

HB_Acceptor 0

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 1

Lipinski_Violations 0

XLogP3 0

XLogP 2.71

logP 3.0295

PSA 12.03

MR 70.5137

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 75.09757

PM7_Total_Energy_ev -2229.54372

PM7_Electronic_Energy_ev -14889.43211

PM7_Dipole_Debye 1.79929

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.716

PM7_LUMO_Energy_ev -0.778

PM7_COSMO_Area_square_ang 245.62

PM7_COSMO_Volue_cubic_ang 269.66

PM7_Electron_Affinity_ev 0.778

PM7_Ionization_Energy_ev 8.716

PM7_Energy_Gap_ev 7.938

PM7_Global_Hardness_ev 3.969

PM7_Global_Softness_ev 0.25195263290501385

PM7_Chemical_Potential_ev -4.747

PM7_Electronigativity_ev 4.747

PM7_Back_Donation_Energy_ev -0.99225

PM7_Electrophilicity_ev 2.8387514487276393

OPENEYE_Name (1~{R},5~{S})-1-(2-naphthyl)-3-azabicyclo[3.1.0]hexane

SMILES c1ccc2cc(ccc2c1)C34CC3CNC4

Canonical_SMILES N1C[C@@H]2[C@](C1)(C2)c1ccc2c(c1)cccc2

InChI 1/C15H15N/c1-2-4-12-7-13(6-5-11(12)3-1)15-8-14(15)9-16-10-15/h1-7,14,16H,8-10H2

InChI_3D 1S/C15H15N/c1-2-4-12-7-13(6-5-11(12)3-1)15-8-14(15)9-16-10-15/h1-7,14,16H,8-10H2/t14-,15+/m1/s1

AuxInfo 1/0/N:1,2,3,4,5,6,7,11,12,13,8,9,10,14,15,16/rA:31cCCCCCCCCCCCCCCCNHHHHHHHHHHHHHHH/rB:d1;s1;s2;;d5;;d3s5;d4s7s8;s6d7;;;;s11s12;s10s11s13s14;s12s13;s1;s2;s3;s4;s5;s6;s7;s11;s11;s12;s12;s13;s13;s14;s16;/rC:2.8887,-5.6588,0;1.8886,-5.5533,0;3.4748,-4.8479,0;1.4746,-4.637,0;3.6579,-3.1217,0;3.2509,-2.2029,0;1.6574,-2.9133,0;3.0709,-3.9313,0;2.0706,-3.8271,0;2.2506,-2.0987,0;2.405,-.0001,0;.5879,.809,0;.5879,-.809,0;1.5389,.5,0;1.5389,-.5,0;;3.0926,-6.1153,0;1.5957,-5.9586,0;3.972,-4.9005,0;.9773,-4.5845,0;4.1551,-3.1741,0;3.545,-1.7985,0;1.16,-2.8622,0;2.7264,.3829,0;2.7264,-.3832,0;.1549,1.059,0;.7913,1.2658,0;.7913,-1.2658,0;.1549,-1.059,0;1.7423,.9568,0;-.5,0,0;

Duplicates DB14841_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014750-0000014999/DB14841_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014750-0000014999/DB14841_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014750-0000014999/DB14841_p0.sdf

Formula	C₁₅H₁₅N
MW	209.29
InChIKey	HKHCSWPSUSWGLI-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	31
Number_Heavy_Atoms	16
Number_Rings	4
Number_Bonds	34
Rotat_Bonds	1
Unbranched_Chain	0
Chiral_Centers	2
ONatoms	1
HB_Donor	1
HB_Acceptor	0
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	1
Lipinski_Violations	0
XLogP3	0
XLogP	2.71
logP	3.0295
PSA	12.03
MR	70.5137
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	75.09757
PM7_Total_Energy_ev	-2229.54372
PM7_Electronic_Energy_ev	-14889.43211
PM7_Dipole_Debye	1.79929
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.716
PM7_LUMO_Energy_ev	-0.778
PM7_COSMO_Area_square_ang	245.62
PM7_COSMO_Volue_cubic_ang	269.66
PM7_Electron_Affinity_ev	0.778
PM7_Ionization_Energy_ev	8.716
PM7_Energy_Gap_ev	7.938
PM7_Global_Hardness_ev	3.969
PM7_Global_Softness_ev	0.25195263290501385
PM7_Chemical_Potential_ev	-4.747
PM7_Electronigativity_ev	4.747
PM7_Back_Donation_Energy_ev	-0.99225
PM7_Electrophilicity_ev	2.8387514487276393
OPENEYE_Name	(1~{R},5~{S})-1-(2-naphthyl)-3-azabicyclo[3.1.0]hexane
SMILES	c1ccc2cc(ccc2c1)C34CC3CNC4
Canonical_SMILES	N1C[C@@H]2[C@](C1)(C2)c1ccc2c(c1)cccc2
InChI	1/C15H15N/c1-2-4-12-7-13(6-5-11(12)3-1)15-8-14(15)9-16-10-15/h1-7,14,16H,8-10H2
InChI_3D	1S/C15H15N/c1-2-4-12-7-13(6-5-11(12)3-1)15-8-14(15)9-16-10-15/h1-7,14,16H,8-10H2/t14-,15+/m1/s1
AuxInfo	1/0/N:1,2,3,4,5,6,7,11,12,13,8,9,10,14,15,16/rA:31cCCCCCCCCCCCCCCCNHHHHHHHHHHHHHHH/rB:d1;s1;s2;;d5;;d3s5;d4s7s8;s6d7;;;;s11s12;s10s11s13s14;s12s13;s1;s2;s3;s4;s5;s6;s7;s11;s11;s12;s12;s13;s13;s14;s16;/rC:2.8887,-5.6588,0;1.8886,-5.5533,0;3.4748,-4.8479,0;1.4746,-4.637,0;3.6579,-3.1217,0;3.2509,-2.2029,0;1.6574,-2.9133,0;3.0709,-3.9313,0;2.0706,-3.8271,0;2.2506,-2.0987,0;2.405,-.0001,0;.5879,.809,0;.5879,-.809,0;1.5389,.5,0;1.5389,-.5,0;;3.0926,-6.1153,0;1.5957,-5.9586,0;3.972,-4.9005,0;.9773,-4.5845,0;4.1551,-3.1741,0;3.545,-1.7985,0;1.16,-2.8622,0;2.7264,.3829,0;2.7264,-.3832,0;.1549,1.059,0;.7913,1.2658,0;.7913,-1.2658,0;.1549,-1.059,0;1.7423,.9568,0;-.5,0,0;
Duplicates	DB14841_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014750-0000014999/DB14841_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014750-0000014999/DB14841_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014750-0000014999/DB14841_p0.sdf