CompChem-Database: compound details

CompChem-Database: details for selected entry

DB07306 (6722)

Formula C₁₃H₁₈ClN₃O₂

MW 283.76

InChIKey YQEYLCGMINXDBN-WYUMXYHSNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 37

Number_Heavy_Atoms 19

Number_Rings 2

Number_Bonds 38

Rotat_Bonds 5

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 5

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 2.09

logP 2.7787

PSA 54.46

MR 78.5727

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -72.88375

PM7_Total_Energy_ev -3256.36621

PM7_Electronic_Energy_ev -22033.76367

PM7_Dipole_Debye 2.47309

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.133

PM7_LUMO_Energy_ev -0.477

PM7_COSMO_Area_square_ang 306.9

PM7_COSMO_Volue_cubic_ang 330.96

PM7_Electron_Affinity_ev 0.477

PM7_Ionization_Energy_ev 9.133

PM7_Energy_Gap_ev 8.656

PM7_Global_Hardness_ev 4.328

PM7_Global_Softness_ev 0.23105360443622922

PM7_Chemical_Potential_ev -4.805

PM7_Electronigativity_ev 4.805

PM7_Back_Donation_Energy_ev -1.082

PM7_Electrophilicity_ev 2.6672856977818853

OPENEYE_Name ethyl 4-[(4-chloro-2-pyridyl)amino]piperidine-1-carboxylate

SMILES c1cnc(cc1Cl)NC2CCN(CC2)C(=O)OCC

Canonical_SMILES CCOC(=O)N1CCC(CC1)Nc1nccc(c1)Cl

InChI 1/C13H18ClN3O2/c1-2-19-13(18)17-7-4-11(5-8-17)16-12-9-10(14)3-6-15-12/h3,6,9,11H,2,4-5,7-8H2,1H3,(H,15,16)/f/h16H

InChI_3D 1S/C13H18ClN3O2/c1-2-19-13(18)17-7-4-11(5-8-17)16-12-9-10(14)3-6-15-12/h3,6,9,11H,2,4-5,7-8H2,1H3,(H,15,16)

AuxInfo 1/1/N:12,13,1,7,8,3,9,10,2,4,11,5,6,19,14,16,15,17,18/E:(4,5)(7,8)/F:m/E:m/rA:37nCCCCCCCCCCCCCNNNOOClHHHHHHHHHHHHHHHHHH/rB:;d1;s1d2;s2;;;;s7;s8;s7s8;;s12;s3d5;s6s9s10;s5s11;d6;s6s13;s4;s1;s2;s3;s7;s7;s8;s8;s9;s9;s10;s10;s11;s12;s12;s12;s13;s13;s16;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;;.8675,1.5027,0;6.2146,1.6318,0;3.8855,.3502,0;3.5909,2.06,0;4.8761,.5209,0;4.5815,2.2307,0;3.248,1.1207,0;8.8254,1.2028,0;7.8399,1.033,0;0,2.0104,0;5.2292,1.462,0;1.735,2.0001,0;6.5603,2.5702,0;6.8544,.8632,0;0,-1,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;3.4511,.1028,0;4.0542,-.1204,0;3.5924,2.56,0;3.0987,2.1479,0;4.8732,.0209,0;5.3678,.4302,0;5.0146,2.4807,0;4.4114,2.7009,0;2.9247,.7392,0;8.9103,.7101,0;8.7405,1.6956,0;9.3181,1.2877,0;7.755,1.5258,0;7.9248,.5403,0;1.7365,2.5001,0;

Duplicates DB07306

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/DB07306.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/DB07306.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/DB07306.sdf

Formula	C₁₃H₁₈ClN₃O₂
MW	283.76
InChIKey	YQEYLCGMINXDBN-WYUMXYHSNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	37
Number_Heavy_Atoms	19
Number_Rings	2
Number_Bonds	38
Rotat_Bonds	5
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	5
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	2.09
logP	2.7787
PSA	54.46
MR	78.5727
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-72.88375
PM7_Total_Energy_ev	-3256.36621
PM7_Electronic_Energy_ev	-22033.76367
PM7_Dipole_Debye	2.47309
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.133
PM7_LUMO_Energy_ev	-0.477
PM7_COSMO_Area_square_ang	306.9
PM7_COSMO_Volue_cubic_ang	330.96
PM7_Electron_Affinity_ev	0.477
PM7_Ionization_Energy_ev	9.133
PM7_Energy_Gap_ev	8.656
PM7_Global_Hardness_ev	4.328
PM7_Global_Softness_ev	0.23105360443622922
PM7_Chemical_Potential_ev	-4.805
PM7_Electronigativity_ev	4.805
PM7_Back_Donation_Energy_ev	-1.082
PM7_Electrophilicity_ev	2.6672856977818853
OPENEYE_Name	ethyl 4-[(4-chloro-2-pyridyl)amino]piperidine-1-carboxylate
SMILES	c1cnc(cc1Cl)NC2CCN(CC2)C(=O)OCC
Canonical_SMILES	CCOC(=O)N1CCC(CC1)Nc1nccc(c1)Cl
InChI	1/C13H18ClN3O2/c1-2-19-13(18)17-7-4-11(5-8-17)16-12-9-10(14)3-6-15-12/h3,6,9,11H,2,4-5,7-8H2,1H3,(H,15,16)/f/h16H
InChI_3D	1S/C13H18ClN3O2/c1-2-19-13(18)17-7-4-11(5-8-17)16-12-9-10(14)3-6-15-12/h3,6,9,11H,2,4-5,7-8H2,1H3,(H,15,16)
AuxInfo	1/1/N:12,13,1,7,8,3,9,10,2,4,11,5,6,19,14,16,15,17,18/E:(4,5)(7,8)/F:m/E:m/rA:37nCCCCCCCCCCCCCNNNOOClHHHHHHHHHHHHHHHHHH/rB:;d1;s1d2;s2;;;;s7;s8;s7s8;;s12;s3d5;s6s9s10;s5s11;d6;s6s13;s4;s1;s2;s3;s7;s7;s8;s8;s9;s9;s10;s10;s11;s12;s12;s12;s13;s13;s16;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;;.8675,1.5027,0;6.2146,1.6318,0;3.8855,.3502,0;3.5909,2.06,0;4.8761,.5209,0;4.5815,2.2307,0;3.248,1.1207,0;8.8254,1.2028,0;7.8399,1.033,0;0,2.0104,0;5.2292,1.462,0;1.735,2.0001,0;6.5603,2.5702,0;6.8544,.8632,0;0,-1,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;3.4511,.1028,0;4.0542,-.1204,0;3.5924,2.56,0;3.0987,2.1479,0;4.8732,.0209,0;5.3678,.4302,0;5.0146,2.4807,0;4.4114,2.7009,0;2.9247,.7392,0;8.9103,.7101,0;8.7405,1.6956,0;9.3181,1.2877,0;7.755,1.5258,0;7.9248,.5403,0;1.7365,2.5001,0;
Duplicates	DB07306
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/DB07306.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/DB07306.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/DB07306.sdf