CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL100085_m2_p7 (88)

Formula C₁₁H₁₈NO₄

MW 228.27

InChIKey KTTYCCHHKLNNMY-VNXMCDCYNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 34

Number_Heavy_Atoms 16

Number_Rings 1

Number_Bonds 34

Rotat_Bonds 7

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 5

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 0.74

logP 1.2931

PSA 69.21

MR 62.6524

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -13.92469

PM7_Total_Energy_ev -2955.03831

PM7_Electronic_Energy_ev -18894.53221

PM7_Dipole_Debye 15.85214

PM7_Point_Group C1

PM7_HOMO_Energy_ev -13.164

PM7_LUMO_Energy_ev -4.269

PM7_COSMO_Area_square_ang 255.45

PM7_COSMO_Volue_cubic_ang 283.8

PM7_Electron_Affinity_ev 4.269

PM7_Ionization_Energy_ev 13.164

PM7_Energy_Gap_ev 8.895

PM7_Global_Hardness_ev 4.4475

PM7_Global_Softness_ev 0.22484541877459246

PM7_Chemical_Potential_ev -8.7165

PM7_Electronigativity_ev 8.7165

PM7_Back_Donation_Energy_ev -1.111875

PM7_Electrophilicity_ev 8.541582040472175

OPENEYE_Name butanoyloxymethyl 1,2,3,6-tetrahydropyridin-1-ium-4-carboxylate

SMILES C1=C(CC[NH2+]C1)C(=O)OCOC(=O)CCC

Canonical_SMILES CCCC(=O)OCOC(=O)C1=CC[NH2+]CC1

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/p+1/fC11H18NO4/h12H/q+1

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/p+1

AuxInfo 1/1/N:8,10,9,1,6,5,7,11,2,4,3,12,14,13,16,15/F:m/rA:34nCCCCCCCCCCCN+OOOOHHHHHHHHHHHHHHHHHH/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;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;-.3221,2.3928,0;.3221,2.3928,0;

Duplicates CHEMBL100085_m2_p7;CHEMBL1179795_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100085_m2_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100085_m2_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100085_m2_p7.sdf

Formula	C₁₁H₁₈NO₄
MW	228.27
InChIKey	KTTYCCHHKLNNMY-VNXMCDCYNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	34
Number_Heavy_Atoms	16
Number_Rings	1
Number_Bonds	34
Rotat_Bonds	7
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	5
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	0.74
logP	1.2931
PSA	69.21
MR	62.6524
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-13.92469
PM7_Total_Energy_ev	-2955.03831
PM7_Electronic_Energy_ev	-18894.53221
PM7_Dipole_Debye	15.85214
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-13.164
PM7_LUMO_Energy_ev	-4.269
PM7_COSMO_Area_square_ang	255.45
PM7_COSMO_Volue_cubic_ang	283.8
PM7_Electron_Affinity_ev	4.269
PM7_Ionization_Energy_ev	13.164
PM7_Energy_Gap_ev	8.895
PM7_Global_Hardness_ev	4.4475
PM7_Global_Softness_ev	0.22484541877459246
PM7_Chemical_Potential_ev	-8.7165
PM7_Electronigativity_ev	8.7165
PM7_Back_Donation_Energy_ev	-1.111875
PM7_Electrophilicity_ev	8.541582040472175
OPENEYE_Name	butanoyloxymethyl 1,2,3,6-tetrahydropyridin-1-ium-4-carboxylate
SMILES	C1=C(CC[NH2+]C1)C(=O)OCOC(=O)CCC
Canonical_SMILES	CCCC(=O)OCOC(=O)C1=CC[NH2+]CC1
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/p+1/fC11H18NO4/h12H/q+1
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/p+1
AuxInfo	1/1/N:8,10,9,1,6,5,7,11,2,4,3,12,14,13,16,15/F:m/rA:34nCCCCCCCCCCCN+OOOOHHHHHHHHHHHHHHHHHH/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;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;-.3221,2.3928,0;.3221,2.3928,0;
Duplicates	CHEMBL100085_m2_p7;CHEMBL1179795_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100085_m2_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100085_m2_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100085_m2_p7.sdf