CompChem-Database: compound details

CompChem-Database: details for selected entry

DB08385 (7982)

Formula C₁₆H₁₈N₂O₂

MW 270.33

InChIKey QUAGUFNCKDDJFZ-LILDFLRNNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 38

Number_Heavy_Atoms 20

Number_Rings 3

Number_Bonds 40

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 4

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 1.98

logP 3.1052

PSA 53.43

MR 82.4088

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -49.32216

PM7_Total_Energy_ev -3171.55807

PM7_Electronic_Energy_ev -22044.28204

PM7_Dipole_Debye 2.6763

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.249

PM7_LUMO_Energy_ev -1.149

PM7_COSMO_Area_square_ang 297.04

PM7_COSMO_Volue_cubic_ang 330.36

PM7_Electron_Affinity_ev 1.149

PM7_Ionization_Energy_ev 9.249

PM7_Energy_Gap_ev 8.1

PM7_Global_Hardness_ev 4.05

PM7_Global_Softness_ev 0.24691358024691357

PM7_Chemical_Potential_ev -5.199

PM7_Electronigativity_ev 5.199

PM7_Back_Donation_Energy_ev -1.0125

PM7_Electrophilicity_ev 3.336987777777778

OPENEYE_Name 4-(3-quinolylmethyl)piperidine-1-carboxylic acid

SMILES c1ccc2c(c1)cc(cn2)CC3CCN(CC3)C(=O)O

Canonical_SMILES OC(=O)N1CCC(CC1)Cc1cnc2c(c1)cccc2

InChI 1/C16H18N2O2/c19-16(20)18-7-5-12(6-8-18)9-13-10-14-3-1-2-4-15(14)17-11-13/h1-4,10-12H,5-9H2,(H,19,20)/f/h19H

InChI_3D 1S/C16H18N2O2/c19-16(20)18-7-5-12(6-8-18)9-13-10-14-3-1-2-4-15(14)17-11-13/h1-4,10-12H,5-9H2,(H,19,20)

AuxInfo 1/1/N:1,2,3,4,11,12,13,14,16,5,6,15,8,7,9,10,17,18,19,20/E:(5,6)(7,8)(19,20)/F:1,2,3,4,11,12,13,14,16,5,6,15,8,7,9,10,17,18,20,19/E:(5,6)(7,8)/rA:38nCCCCCCCCCCCCCCCCNNOOHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;;d3s5;d5s6;d4s7;;;;s11;s12;s11s12;s8s15;d6s9;s10s13s14;d10;s10;s1;s2;s3;s4;s5;s6;s11;s11;s12;s12;s13;s13;s14;s14;s15;s16;s16;s20;/rC:;0,1.0089,0;.8707,-.4993,0;.8707,1.5185,0;2.6039,-.5053,0;3.4848,1.0014,0;1.7371,0,0;3.4805,-.0073,0;1.7414,1.0089,0;6.8708,-4.2292,0;6.8388,-1.571,0;5.2057,-2.1568,0;7.1783,-2.5172,0;5.5452,-3.103,0;5.8543,-1.3956,0;4.3437,-.5122,0;2.6125,1.5125,0;6.5331,-3.288,0;6.2244,-4.9923,0;7.8548,-4.4075,0;-.4326,-.2506,0;-.4338,1.2576,0;.8712,-.9993,0;.8707,2.0185,0;2.6011,-1.0053,0;3.9191,1.2491,0;6.8402,-1.071,0;7.3316,-1.486,0;4.7713,-2.4044,0;4.8869,-1.7717,0;7.6119,-2.2683,0;7.4994,-2.9004,0;5.5409,-3.603,0;5.0522,-3.1866,0;6.0271,-.9264,0;4.5961,-.0805,0;4.0913,-.9438,0;8.0236,-4.8781,0;

Duplicates DB08385

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/DB08385.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/DB08385.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/DB08385.sdf

Formula	C₁₆H₁₈N₂O₂
MW	270.33
InChIKey	QUAGUFNCKDDJFZ-LILDFLRNNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	38
Number_Heavy_Atoms	20
Number_Rings	3
Number_Bonds	40
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	4
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	1.98
logP	3.1052
PSA	53.43
MR	82.4088
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-49.32216
PM7_Total_Energy_ev	-3171.55807
PM7_Electronic_Energy_ev	-22044.28204
PM7_Dipole_Debye	2.6763
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.249
PM7_LUMO_Energy_ev	-1.149
PM7_COSMO_Area_square_ang	297.04
PM7_COSMO_Volue_cubic_ang	330.36
PM7_Electron_Affinity_ev	1.149
PM7_Ionization_Energy_ev	9.249
PM7_Energy_Gap_ev	8.1
PM7_Global_Hardness_ev	4.05
PM7_Global_Softness_ev	0.24691358024691357
PM7_Chemical_Potential_ev	-5.199
PM7_Electronigativity_ev	5.199
PM7_Back_Donation_Energy_ev	-1.0125
PM7_Electrophilicity_ev	3.336987777777778
OPENEYE_Name	4-(3-quinolylmethyl)piperidine-1-carboxylic acid
SMILES	c1ccc2c(c1)cc(cn2)CC3CCN(CC3)C(=O)O
Canonical_SMILES	OC(=O)N1CCC(CC1)Cc1cnc2c(c1)cccc2
InChI	1/C16H18N2O2/c19-16(20)18-7-5-12(6-8-18)9-13-10-14-3-1-2-4-15(14)17-11-13/h1-4,10-12H,5-9H2,(H,19,20)/f/h19H
InChI_3D	1S/C16H18N2O2/c19-16(20)18-7-5-12(6-8-18)9-13-10-14-3-1-2-4-15(14)17-11-13/h1-4,10-12H,5-9H2,(H,19,20)
AuxInfo	1/1/N:1,2,3,4,11,12,13,14,16,5,6,15,8,7,9,10,17,18,19,20/E:(5,6)(7,8)(19,20)/F:1,2,3,4,11,12,13,14,16,5,6,15,8,7,9,10,17,18,20,19/E:(5,6)(7,8)/rA:38nCCCCCCCCCCCCCCCCNNOOHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;;d3s5;d5s6;d4s7;;;;s11;s12;s11s12;s8s15;d6s9;s10s13s14;d10;s10;s1;s2;s3;s4;s5;s6;s11;s11;s12;s12;s13;s13;s14;s14;s15;s16;s16;s20;/rC:;0,1.0089,0;.8707,-.4993,0;.8707,1.5185,0;2.6039,-.5053,0;3.4848,1.0014,0;1.7371,0,0;3.4805,-.0073,0;1.7414,1.0089,0;6.8708,-4.2292,0;6.8388,-1.571,0;5.2057,-2.1568,0;7.1783,-2.5172,0;5.5452,-3.103,0;5.8543,-1.3956,0;4.3437,-.5122,0;2.6125,1.5125,0;6.5331,-3.288,0;6.2244,-4.9923,0;7.8548,-4.4075,0;-.4326,-.2506,0;-.4338,1.2576,0;.8712,-.9993,0;.8707,2.0185,0;2.6011,-1.0053,0;3.9191,1.2491,0;6.8402,-1.071,0;7.3316,-1.486,0;4.7713,-2.4044,0;4.8869,-1.7717,0;7.6119,-2.2683,0;7.4994,-2.9004,0;5.5409,-3.603,0;5.0522,-3.1866,0;6.0271,-.9264,0;4.5961,-.0805,0;4.0913,-.9438,0;8.0236,-4.8781,0;
Duplicates	DB08385
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/DB08385.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/DB08385.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/DB08385.sdf