CompChem-Database: compound details

CompChem-Database: details for selected entry

DB12911 (10677)

Formula C₁₂H₁₇NO₃

MW 223.27

InChIKey IZJRISIINLJVBU-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 33

Number_Heavy_Atoms 16

Number_Rings 1

Number_Bonds 33

Rotat_Bonds 8

Unbranched_Chain 8

Chiral_Centers 0

ONatoms 4

HB_Donor 0

HB_Acceptor 2

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 1.87

logP 2.0551

PSA 48.42

MR 60.6365

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -103.63853

PM7_Total_Energy_ev -2775.24615

PM7_Electronic_Energy_ev -16552.0799

PM7_Dipole_Debye 1.65476

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.025

PM7_LUMO_Energy_ev -0.856

PM7_COSMO_Area_square_ang 279.36

PM7_COSMO_Volue_cubic_ang 282.91

PM7_Electron_Affinity_ev 0.856

PM7_Ionization_Energy_ev 10.025

PM7_Energy_Gap_ev 9.169

PM7_Global_Hardness_ev 4.5845

PM7_Global_Softness_ev 0.2181262951248773

PM7_Chemical_Potential_ev -5.4405

PM7_Electronigativity_ev 5.4405

PM7_Back_Donation_Energy_ev -1.146125

PM7_Electrophilicity_ev 3.228164494492311

OPENEYE_Name 2-butoxyethyl pyridine-3-carboxylate

SMILES c1cc(cnc1)C(=O)OCCOCCCC

Canonical_SMILES CCCCOCCOC(=O)c1cccnc1

InChI 1/C12H17NO3/c1-2-3-7-15-8-9-16-12(14)11-5-4-6-13-10-11/h4-6,10H,2-3,7-9H2,1H3

InChI_3D 1S/C12H17NO3/c1-2-3-7-15-8-9-16-12(14)11-5-4-6-13-10-11/h4-6,10H,2-3,7-9H2,1H3

AuxInfo 1/0/N:7,8,9,1,2,3,10,12,11,4,5,6,13,14,16,15/rA:33nCCCCCCCCCCCCNOOOHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2d4;s5;;s7;s8;s9;;s11;d3s4;d6;s6s11;s10s12;s1;s2;s3;s4;s7;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;/rC:-.8675,.4975,0;;-.8675,1.5027,0;.8675,1.5027,0;.8675,.4975,0;2.3818,-.3797,0;3.2587,7.119,0;3.2572,6.119,0;3.2558,5.119,0;3.2543,4.119,0;3.25,1.119,0;3.2514,2.119,0;0,2.0104,0;2.3803,-1.3797,0;3.2485,.119,0;3.2529,3.119,0;-1.3001,.2469,0;0,-.5,0;-1.3012,1.7514,0;1.3012,1.7514,0;3.7587,7.1183,0;2.7587,7.1198,0;3.2594,7.619,0;2.7572,6.1198,0;3.7572,6.1183,0;2.7558,5.1198,0;3.7558,5.1183,0;2.7543,4.1198,0;3.7543,4.1183,0;2.75,1.1198,0;3.75,1.1183,0;3.7514,2.1183,0;2.7514,2.1198,0;

Duplicates DB12911

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012750-0000012999/DB12911.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012750-0000012999/DB12911.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012750-0000012999/DB12911.sdf

Formula	C₁₂H₁₇NO₃
MW	223.27
InChIKey	IZJRISIINLJVBU-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	33
Number_Heavy_Atoms	16
Number_Rings	1
Number_Bonds	33
Rotat_Bonds	8
Unbranched_Chain	8
Chiral_Centers	0
ONatoms	4
HB_Donor	0
HB_Acceptor	2
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	1.87
logP	2.0551
PSA	48.42
MR	60.6365
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-103.63853
PM7_Total_Energy_ev	-2775.24615
PM7_Electronic_Energy_ev	-16552.0799
PM7_Dipole_Debye	1.65476
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.025
PM7_LUMO_Energy_ev	-0.856
PM7_COSMO_Area_square_ang	279.36
PM7_COSMO_Volue_cubic_ang	282.91
PM7_Electron_Affinity_ev	0.856
PM7_Ionization_Energy_ev	10.025
PM7_Energy_Gap_ev	9.169
PM7_Global_Hardness_ev	4.5845
PM7_Global_Softness_ev	0.2181262951248773
PM7_Chemical_Potential_ev	-5.4405
PM7_Electronigativity_ev	5.4405
PM7_Back_Donation_Energy_ev	-1.146125
PM7_Electrophilicity_ev	3.228164494492311
OPENEYE_Name	2-butoxyethyl pyridine-3-carboxylate
SMILES	c1cc(cnc1)C(=O)OCCOCCCC
Canonical_SMILES	CCCCOCCOC(=O)c1cccnc1
InChI	1/C12H17NO3/c1-2-3-7-15-8-9-16-12(14)11-5-4-6-13-10-11/h4-6,10H,2-3,7-9H2,1H3
InChI_3D	1S/C12H17NO3/c1-2-3-7-15-8-9-16-12(14)11-5-4-6-13-10-11/h4-6,10H,2-3,7-9H2,1H3
AuxInfo	1/0/N:7,8,9,1,2,3,10,12,11,4,5,6,13,14,16,15/rA:33nCCCCCCCCCCCCNOOOHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2d4;s5;;s7;s8;s9;;s11;d3s4;d6;s6s11;s10s12;s1;s2;s3;s4;s7;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;/rC:-.8675,.4975,0;;-.8675,1.5027,0;.8675,1.5027,0;.8675,.4975,0;2.3818,-.3797,0;3.2587,7.119,0;3.2572,6.119,0;3.2558,5.119,0;3.2543,4.119,0;3.25,1.119,0;3.2514,2.119,0;0,2.0104,0;2.3803,-1.3797,0;3.2485,.119,0;3.2529,3.119,0;-1.3001,.2469,0;0,-.5,0;-1.3012,1.7514,0;1.3012,1.7514,0;3.7587,7.1183,0;2.7587,7.1198,0;3.2594,7.619,0;2.7572,6.1198,0;3.7572,6.1183,0;2.7558,5.1198,0;3.7558,5.1183,0;2.7543,4.1198,0;3.7543,4.1183,0;2.75,1.1198,0;3.75,1.1183,0;3.7514,2.1183,0;2.7514,2.1198,0;
Duplicates	DB12911
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012750-0000012999/DB12911.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012750-0000012999/DB12911.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012750-0000012999/DB12911.sdf