CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI3365 (1204)

Formula C₁₁H₁₃NO₃

MW 207.23

InChIKey MJGLQDXKEOEIFB-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 28

Number_Heavy_Atoms 15

Number_Rings 2

Number_Bonds 29

Rotat_Bonds 3

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 4

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 0.03

logP 0.8887

PSA 59.42

MR 54.1103

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -101.84084

PM7_Total_Energy_ev -2598.72478

PM7_Electronic_Energy_ev -15578.27446

PM7_Dipole_Debye 2.34704

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.106

PM7_LUMO_Energy_ev -0.772

PM7_COSMO_Area_square_ang 230.41

PM7_COSMO_Volue_cubic_ang 244.21

PM7_Electron_Affinity_ev 0.772

PM7_Ionization_Energy_ev 10.106

PM7_Energy_Gap_ev 9.334

PM7_Global_Hardness_ev 4.667

PM7_Global_Softness_ev 0.2142704092564817

PM7_Chemical_Potential_ev -5.439

PM7_Electronigativity_ev 5.439

PM7_Back_Donation_Energy_ev -1.16675

PM7_Electrophilicity_ev 3.1693508677951576

OPENEYE_Name methyl (6~{S},7~{R})-6-hydroxy-7-methyl-6,7-dihydro-5~{H}-cyclopenta[c]pyridine-4-carboxylate

SMILES c1c(c2c(cn1)C(C(C2)O)C)C(=O)OC

Canonical_SMILES COC(=O)c1cncc2c1C[C@@H]([C@@H]2C)O

InChI 1/C11H13NO3/c1-6-8-4-12-5-9(11(14)15-2)7(8)3-10(6)13/h4-6,10,13H,3H2,1-2H3

InChI_3D 1S/C11H13NO3/c1-6-8-4-12-5-9(11(14)15-2)7(8)3-10(6)13/h4-6,10,13H,3H2,1-2H3/t6-,10+/m1/s1

AuxInfo 1/0/N:10,11,7,2,1,8,5,4,3,9,6,12,14,13,15/rA:28cCCCCCCCCCCCNOOOHHHHHHHHHHHHH/rB:;d1;s2;s3d4;s3;s5;s4;s7s8;s8;;s1d2;d6;s9;s6s11;s1;s2;s7;s7;s8;s9;s10;s10;s10;s11;s11;s11;s14;/rC:-3.2942,-.4813,0;-2.4205,1.0255,0;-2.4307,-.9857,0;-1.5515,.5155,0;-1.5581,-.4948,0;-2.4388,-1.9857,0;-.5993,-.8135,0;-.5885,.8212,0;;-.9891,1.7374,0;-1.585,-3.4926,0;-3.2892,.5243,0;-3.3089,-2.4786,0;1.3081,1.1624,0;-1.5769,-2.4927,0;-3.7285,-.7291,0;-2.4186,1.5255,0;-.168,-1.0664,0;-.8057,-1.2689,0;-.1538,1.0683,0;.3694,-.337,0;-1.4472,1.5371,0;-.531,1.9378,0;-1.1894,2.1956,0;-1.085,-3.4967,0;-2.085,-3.4886,0;-1.589,-3.9926,0;1.7826,1.0048,0;

Duplicates ChEBI3365

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/ChEBI3365.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/ChEBI3365.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/ChEBI3365.sdf

Formula	C₁₁H₁₃NO₃
MW	207.23
InChIKey	MJGLQDXKEOEIFB-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	28
Number_Heavy_Atoms	15
Number_Rings	2
Number_Bonds	29
Rotat_Bonds	3
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	4
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	0.03
logP	0.8887
PSA	59.42
MR	54.1103
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-101.84084
PM7_Total_Energy_ev	-2598.72478
PM7_Electronic_Energy_ev	-15578.27446
PM7_Dipole_Debye	2.34704
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.106
PM7_LUMO_Energy_ev	-0.772
PM7_COSMO_Area_square_ang	230.41
PM7_COSMO_Volue_cubic_ang	244.21
PM7_Electron_Affinity_ev	0.772
PM7_Ionization_Energy_ev	10.106
PM7_Energy_Gap_ev	9.334
PM7_Global_Hardness_ev	4.667
PM7_Global_Softness_ev	0.2142704092564817
PM7_Chemical_Potential_ev	-5.439
PM7_Electronigativity_ev	5.439
PM7_Back_Donation_Energy_ev	-1.16675
PM7_Electrophilicity_ev	3.1693508677951576
OPENEYE_Name	methyl (6~{S},7~{R})-6-hydroxy-7-methyl-6,7-dihydro-5~{H}-cyclopenta[c]pyridine-4-carboxylate
SMILES	c1c(c2c(cn1)C(C(C2)O)C)C(=O)OC
Canonical_SMILES	COC(=O)c1cncc2c1C[C@@H]([C@@H]2C)O
InChI	1/C11H13NO3/c1-6-8-4-12-5-9(11(14)15-2)7(8)3-10(6)13/h4-6,10,13H,3H2,1-2H3
InChI_3D	1S/C11H13NO3/c1-6-8-4-12-5-9(11(14)15-2)7(8)3-10(6)13/h4-6,10,13H,3H2,1-2H3/t6-,10+/m1/s1
AuxInfo	1/0/N:10,11,7,2,1,8,5,4,3,9,6,12,14,13,15/rA:28cCCCCCCCCCCCNOOOHHHHHHHHHHHHH/rB:;d1;s2;s3d4;s3;s5;s4;s7s8;s8;;s1d2;d6;s9;s6s11;s1;s2;s7;s7;s8;s9;s10;s10;s10;s11;s11;s11;s14;/rC:-3.2942,-.4813,0;-2.4205,1.0255,0;-2.4307,-.9857,0;-1.5515,.5155,0;-1.5581,-.4948,0;-2.4388,-1.9857,0;-.5993,-.8135,0;-.5885,.8212,0;;-.9891,1.7374,0;-1.585,-3.4926,0;-3.2892,.5243,0;-3.3089,-2.4786,0;1.3081,1.1624,0;-1.5769,-2.4927,0;-3.7285,-.7291,0;-2.4186,1.5255,0;-.168,-1.0664,0;-.8057,-1.2689,0;-.1538,1.0683,0;.3694,-.337,0;-1.4472,1.5371,0;-.531,1.9378,0;-1.1894,2.1956,0;-1.085,-3.4967,0;-2.085,-3.4886,0;-1.589,-3.9926,0;1.7826,1.0048,0;
Duplicates	ChEBI3365
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/ChEBI3365.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/ChEBI3365.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/ChEBI3365.sdf