CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI8826 (3949)

Formula C₁₁H₁₃NO₃

MW 207.23

InChIKey SEQJFRYHSZPDOC-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 0.43

logP 1.4088

PSA 59.42

MR 54.1103

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -103.35101

PM7_Total_Energy_ev -2598.73162

PM7_Electronic_Energy_ev -15726.23074

PM7_Dipole_Debye 1.94818

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.186

PM7_LUMO_Energy_ev -0.945

PM7_COSMO_Area_square_ang 227.84

PM7_COSMO_Volue_cubic_ang 241.93

PM7_Electron_Affinity_ev 0.945

PM7_Ionization_Energy_ev 10.186

PM7_Energy_Gap_ev 9.241

PM7_Global_Hardness_ev 4.6205

PM7_Global_Softness_ev 0.21642679363705228

PM7_Chemical_Potential_ev -5.5655

PM7_Electronigativity_ev 5.5655

PM7_Back_Donation_Energy_ev -1.155125

PM7_Electrophilicity_ev 3.351887268693864

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

SMILES c1c(c2c(cn1)C(CC2O)C)C(=O)OC

Canonical_SMILES COC(=O)c1cncc2c1[C@H](O)C[C@H]2C

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

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

AuxInfo 1/0/N:10,11,7,2,1,8,4,3,9,5,6,12,14,13,15/rA:28cCCCCCCCCCCCNOOOHHHHHHHHHHHHH/rB:;d1;s2;s3d4;s3;;s4s7;s5s7;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;;-.5885,.8212,0;-.5993,-.8135,0;-1.2896,2.4246,0;-3.317,-3.4786,0;-3.2892,.5243,0;-1.5769,-2.4927,0;.9104,-1.6986,0;-3.3089,-2.4786,0;-3.7285,-.7291,0;-2.4186,1.5255,0;.3738,.3321,0;.3694,-.337,0;-.1538,1.0683,0;-.8057,-1.2689,0;-1.7477,2.2243,0;-.8315,2.6249,0;-1.4899,2.8828,0;-3.817,-3.4745,0;-2.817,-3.4826,0;-3.321,-3.9786,0;.9071,-2.1986,0;

Duplicates ChEBI8826

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/ChEBI8826.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/ChEBI8826.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/ChEBI8826.sdf

Formula	C₁₁H₁₃NO₃
MW	207.23
InChIKey	SEQJFRYHSZPDOC-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	0.43
logP	1.4088
PSA	59.42
MR	54.1103
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-103.35101
PM7_Total_Energy_ev	-2598.73162
PM7_Electronic_Energy_ev	-15726.23074
PM7_Dipole_Debye	1.94818
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.186
PM7_LUMO_Energy_ev	-0.945
PM7_COSMO_Area_square_ang	227.84
PM7_COSMO_Volue_cubic_ang	241.93
PM7_Electron_Affinity_ev	0.945
PM7_Ionization_Energy_ev	10.186
PM7_Energy_Gap_ev	9.241
PM7_Global_Hardness_ev	4.6205
PM7_Global_Softness_ev	0.21642679363705228
PM7_Chemical_Potential_ev	-5.5655
PM7_Electronigativity_ev	5.5655
PM7_Back_Donation_Energy_ev	-1.155125
PM7_Electrophilicity_ev	3.351887268693864
OPENEYE_Name	methyl (5~{R},7~{R})-5-hydroxy-7-methyl-6,7-dihydro-5~{H}-cyclopenta[c]pyridine-4-carboxylate
SMILES	c1c(c2c(cn1)C(CC2O)C)C(=O)OC
Canonical_SMILES	COC(=O)c1cncc2c1[C@H](O)C[C@H]2C
InChI	1/C11H13NO3/c1-6-3-9(13)10-7(6)4-12-5-8(10)11(14)15-2/h4-6,9,13H,3H2,1-2H3
InChI_3D	1S/C11H13NO3/c1-6-3-9(13)10-7(6)4-12-5-8(10)11(14)15-2/h4-6,9,13H,3H2,1-2H3/t6-,9-/m1/s1
AuxInfo	1/0/N:10,11,7,2,1,8,4,3,9,5,6,12,14,13,15/rA:28cCCCCCCCCCCCNOOOHHHHHHHHHHHHH/rB:;d1;s2;s3d4;s3;;s4s7;s5s7;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;;-.5885,.8212,0;-.5993,-.8135,0;-1.2896,2.4246,0;-3.317,-3.4786,0;-3.2892,.5243,0;-1.5769,-2.4927,0;.9104,-1.6986,0;-3.3089,-2.4786,0;-3.7285,-.7291,0;-2.4186,1.5255,0;.3738,.3321,0;.3694,-.337,0;-.1538,1.0683,0;-.8057,-1.2689,0;-1.7477,2.2243,0;-.8315,2.6249,0;-1.4899,2.8828,0;-3.817,-3.4745,0;-2.817,-3.4826,0;-3.321,-3.9786,0;.9071,-2.1986,0;
Duplicates	ChEBI8826
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/ChEBI8826.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/ChEBI8826.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/ChEBI8826.sdf