CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL100085_m2_p0 (87)

Formula C₁₁H₁₇NO₄

MW 227.26

InChIKey KTTYCCHHKLNNMY-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 7

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 5

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 0.74

logP 1.0789

PSA 64.63

MR 61.6897

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -161.64022

PM7_Total_Energy_ev -2948.12522

PM7_Electronic_Energy_ev -18383.65629

PM7_Dipole_Debye 1.97296

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.296

PM7_LUMO_Energy_ev -0.152

PM7_COSMO_Area_square_ang 256.74

PM7_COSMO_Volue_cubic_ang 280.44

PM7_Electron_Affinity_ev 0.152

PM7_Ionization_Energy_ev 9.296

PM7_Energy_Gap_ev 9.144

PM7_Global_Hardness_ev 4.572

PM7_Global_Softness_ev 0.21872265966754156

PM7_Chemical_Potential_ev -4.724

PM7_Electronigativity_ev 4.724

PM7_Back_Donation_Energy_ev -1.143

PM7_Electrophilicity_ev 2.4405266841644795

OPENEYE_Name butanoyloxymethyl 1,2,3,6-tetrahydropyridine-4-carboxylate

SMILES C1=C(CCNC1)C(=O)OCOC(=O)CCC

Canonical_SMILES CCCC(=O)OCOC(=O)C1=CCNCC1

InChI 1/C11H17NO4/c1-2-3-10(13)15-8-16-11(14)9-4-6-12-7-5-9/h4,12H,2-3,5-8H2,1H3

InChI_3D 1S/C11H17NO4/c1-2-3-10(13)15-8-16-11(14)9-4-6-12-7-5-9/h4,12H,2-3,5-8H2,1H3

AuxInfo 1/0/N:8,10,9,1,6,5,7,11,2,4,3,12,14,13,16,15/rA:33nCCCCCCCCCCCNOOOOHHHHHHHHHHHHHHHHH/rB:d1;s2;;s1;s2;s6;;s4;s8s9;;s5s7;d3;d4;s3s11;s4s11;s1;s5;s5;s6;s6;s7;s7;s8;s8;s8;s9;s9;s10;s10;s11;s11;s12;/rC:-.8675,.4975,0;;0,-1,0;1.7321,-4,0;-.8675,1.5027,0;.8675,.4975,0;.8675,1.5027,0;1.7321,-7,0;1.7321,-5,0;1.7321,-6,0;.866,-2.5,0;0,2.0104,0;-.866,-1.5,0;2.5981,-3.5,0;.866,-1.5,0;.866,-3.5,0;-1.3001,.2469,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.36,.5838,0;1.0376,.0273,0;1.0404,1.9719,0;1.3597,1.4149,0;1.2321,-7,0;2.2321,-7,0;1.7321,-7.5,0;1.2321,-5,0;2.2321,-5,0;2.2321,-6,0;1.2321,-6,0;1.366,-2.5,0;.366,-2.5,0;0,2.5104,0;

Duplicates CHEMBL100085_m2_p0;CHEMBL1179795_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100085_m2_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100085_m2_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100085_m2_p0.sdf

Formula	C₁₁H₁₇NO₄
MW	227.26
InChIKey	KTTYCCHHKLNNMY-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	7
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	5
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	0.74
logP	1.0789
PSA	64.63
MR	61.6897
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-161.64022
PM7_Total_Energy_ev	-2948.12522
PM7_Electronic_Energy_ev	-18383.65629
PM7_Dipole_Debye	1.97296
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.296
PM7_LUMO_Energy_ev	-0.152
PM7_COSMO_Area_square_ang	256.74
PM7_COSMO_Volue_cubic_ang	280.44
PM7_Electron_Affinity_ev	0.152
PM7_Ionization_Energy_ev	9.296
PM7_Energy_Gap_ev	9.144
PM7_Global_Hardness_ev	4.572
PM7_Global_Softness_ev	0.21872265966754156
PM7_Chemical_Potential_ev	-4.724
PM7_Electronigativity_ev	4.724
PM7_Back_Donation_Energy_ev	-1.143
PM7_Electrophilicity_ev	2.4405266841644795
OPENEYE_Name	butanoyloxymethyl 1,2,3,6-tetrahydropyridine-4-carboxylate
SMILES	C1=C(CCNC1)C(=O)OCOC(=O)CCC
Canonical_SMILES	CCCC(=O)OCOC(=O)C1=CCNCC1
InChI	1/C11H17NO4/c1-2-3-10(13)15-8-16-11(14)9-4-6-12-7-5-9/h4,12H,2-3,5-8H2,1H3
InChI_3D	1S/C11H17NO4/c1-2-3-10(13)15-8-16-11(14)9-4-6-12-7-5-9/h4,12H,2-3,5-8H2,1H3
AuxInfo	1/0/N:8,10,9,1,6,5,7,11,2,4,3,12,14,13,16,15/rA:33nCCCCCCCCCCCNOOOOHHHHHHHHHHHHHHHHH/rB:d1;s2;;s1;s2;s6;;s4;s8s9;;s5s7;d3;d4;s3s11;s4s11;s1;s5;s5;s6;s6;s7;s7;s8;s8;s8;s9;s9;s10;s10;s11;s11;s12;/rC:-.8675,.4975,0;;0,-1,0;1.7321,-4,0;-.8675,1.5027,0;.8675,.4975,0;.8675,1.5027,0;1.7321,-7,0;1.7321,-5,0;1.7321,-6,0;.866,-2.5,0;0,2.0104,0;-.866,-1.5,0;2.5981,-3.5,0;.866,-1.5,0;.866,-3.5,0;-1.3001,.2469,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.36,.5838,0;1.0376,.0273,0;1.0404,1.9719,0;1.3597,1.4149,0;1.2321,-7,0;2.2321,-7,0;1.7321,-7.5,0;1.2321,-5,0;2.2321,-5,0;2.2321,-6,0;1.2321,-6,0;1.366,-2.5,0;.366,-2.5,0;0,2.5104,0;
Duplicates	CHEMBL100085_m2_p0;CHEMBL1179795_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100085_m2_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100085_m2_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100085_m2_p0.sdf