CompChem-Database: compound details

CompChem-Database: details for selected entry

DB08988_s0_p0 (8618)

Formula C₁₆H₂₃NO₂

MW 261.36

InChIKey WGJHHMKQBWSQIY-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 42

Number_Heavy_Atoms 19

Number_Rings 2

Number_Bonds 43

Rotat_Bonds 4

Unbranched_Chain 3

Chiral_Centers 1

ONatoms 3

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 3.22

logP 2.5411

PSA 29.54

MR 80.536

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -69.38832

PM7_Total_Energy_ev -3052.415

PM7_Electronic_Energy_ev -23251.25733

PM7_Dipole_Debye 2.53564

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.652

PM7_LUMO_Energy_ev 0.166

PM7_COSMO_Area_square_ang 295.25

PM7_COSMO_Volue_cubic_ang 340.42

PM7_Electron_Affinity_ev -0.166

PM7_Ionization_Energy_ev 8.652

PM7_Energy_Gap_ev 8.818

PM7_Global_Hardness_ev 4.409

PM7_Global_Softness_ev 0.22680880018144703

PM7_Chemical_Potential_ev -4.243

PM7_Electronigativity_ev 4.243

PM7_Back_Donation_Energy_ev -1.10225

PM7_Electrophilicity_ev 2.0416249716489

OPENEYE_Name ethyl (1~{S},4~{S})-1-methyl-4-phenyl-azepane-4-carboxylate

SMILES c1ccc(cc1)C2(CCCN(CC2)C)C(=O)OCC

Canonical_SMILES CCOC(=O)[C@]1(CCCN(CC1)C)c1ccccc1

InChI 1/C16H23NO2/c1-3-19-15(18)16(14-8-5-4-6-9-14)10-7-12-17(2)13-11-16/h4-6,8-9H,3,7,10-13H2,1-2H3

InChI_3D 1S/C16H23NO2/c1-3-19-15(18)16(14-8-5-4-6-9-14)10-7-12-17(2)13-11-16/h4-6,8-9H,3,7,10-13H2,1-2H3/t16-/m0/s1

AuxInfo 1/0/N:14,15,16,1,2,3,8,4,5,9,10,11,12,6,7,13,17,18,19/E:(5,6)(8,9)/rA:42cCCCCCCCCCCCCCCCCNOOHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;s8;;s8;s10;s6s7s9s10;;;s14;s11s12s15;d7;s7s16;s1;s2;s3;s4;s5;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s14;s14;s14;s15;s15;s15;s16;s16;/rC:4.3751,-1.6771,0;3.5441,-2.2335,0;4.3146,-.6789,0;2.6434,-1.7871,0;3.4139,-.2325,0;2.5738,-.7843,0;.6006,-1.7096,0;-.6197,.7929,0;;1.6419,.7688,0;-.3849,1.7722,0;1.4246,1.748,0;1.0058,-.0072,0;-.8207,-3.9412,0;.5335,3.1939,0;-.5892,-2.9684,0;.5218,2.194,0;1.3273,-2.3966,0;-.3576,-1.9955,0;4.8231,-1.8992,0;3.5765,-2.7324,0;4.7312,-.4026,0;2.228,-2.0653,0;3.3837,.2665,0;-.9354,.4052,0;-1.0679,1.0146,0;.1073,-.4883,0;-.4524,-.2129,0;2.0942,.9819,0;1.9493,.3745,0;-.8849,1.7781,0;-.49,2.261,0;1.5401,2.2345,0;1.9246,1.7443,0;-1.3071,-3.8254,0;-.3343,-4.057,0;-.9365,-4.4276,0;.0335,3.1998,0;.5394,3.6939,0;1.0335,3.1881,0;-.1028,-3.0841,0;-1.0756,-2.8526,0;

Duplicates DB08988_s0_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/DB08988_s0_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/DB08988_s0_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/DB08988_s0_p0.sdf

Formula	C₁₆H₂₃NO₂
MW	261.36
InChIKey	WGJHHMKQBWSQIY-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	42
Number_Heavy_Atoms	19
Number_Rings	2
Number_Bonds	43
Rotat_Bonds	4
Unbranched_Chain	3
Chiral_Centers	1
ONatoms	3
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	3.22
logP	2.5411
PSA	29.54
MR	80.536
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-69.38832
PM7_Total_Energy_ev	-3052.415
PM7_Electronic_Energy_ev	-23251.25733
PM7_Dipole_Debye	2.53564
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.652
PM7_LUMO_Energy_ev	0.166
PM7_COSMO_Area_square_ang	295.25
PM7_COSMO_Volue_cubic_ang	340.42
PM7_Electron_Affinity_ev	-0.166
PM7_Ionization_Energy_ev	8.652
PM7_Energy_Gap_ev	8.818
PM7_Global_Hardness_ev	4.409
PM7_Global_Softness_ev	0.22680880018144703
PM7_Chemical_Potential_ev	-4.243
PM7_Electronigativity_ev	4.243
PM7_Back_Donation_Energy_ev	-1.10225
PM7_Electrophilicity_ev	2.0416249716489
OPENEYE_Name	ethyl (1~{S},4~{S})-1-methyl-4-phenyl-azepane-4-carboxylate
SMILES	c1ccc(cc1)C2(CCCN(CC2)C)C(=O)OCC
Canonical_SMILES	CCOC(=O)[C@]1(CCCN(CC1)C)c1ccccc1
InChI	1/C16H23NO2/c1-3-19-15(18)16(14-8-5-4-6-9-14)10-7-12-17(2)13-11-16/h4-6,8-9H,3,7,10-13H2,1-2H3
InChI_3D	1S/C16H23NO2/c1-3-19-15(18)16(14-8-5-4-6-9-14)10-7-12-17(2)13-11-16/h4-6,8-9H,3,7,10-13H2,1-2H3/t16-/m0/s1
AuxInfo	1/0/N:14,15,16,1,2,3,8,4,5,9,10,11,12,6,7,13,17,18,19/E:(5,6)(8,9)/rA:42cCCCCCCCCCCCCCCCCNOOHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;s8;;s8;s10;s6s7s9s10;;;s14;s11s12s15;d7;s7s16;s1;s2;s3;s4;s5;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s14;s14;s14;s15;s15;s15;s16;s16;/rC:4.3751,-1.6771,0;3.5441,-2.2335,0;4.3146,-.6789,0;2.6434,-1.7871,0;3.4139,-.2325,0;2.5738,-.7843,0;.6006,-1.7096,0;-.6197,.7929,0;;1.6419,.7688,0;-.3849,1.7722,0;1.4246,1.748,0;1.0058,-.0072,0;-.8207,-3.9412,0;.5335,3.1939,0;-.5892,-2.9684,0;.5218,2.194,0;1.3273,-2.3966,0;-.3576,-1.9955,0;4.8231,-1.8992,0;3.5765,-2.7324,0;4.7312,-.4026,0;2.228,-2.0653,0;3.3837,.2665,0;-.9354,.4052,0;-1.0679,1.0146,0;.1073,-.4883,0;-.4524,-.2129,0;2.0942,.9819,0;1.9493,.3745,0;-.8849,1.7781,0;-.49,2.261,0;1.5401,2.2345,0;1.9246,1.7443,0;-1.3071,-3.8254,0;-.3343,-4.057,0;-.9365,-4.4276,0;.0335,3.1998,0;.5394,3.6939,0;1.0335,3.1881,0;-.1028,-3.0841,0;-1.0756,-2.8526,0;
Duplicates	DB08988_s0_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/DB08988_s0_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/DB08988_s0_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/DB08988_s0_p0.sdf