CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI194785 (107968)

Formula C₉H₁₃NO₂

MW 167.21

InChIKey NOCOMGOGAJYTPH-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 25

Number_Heavy_Atoms 12

Number_Rings 1

Number_Bonds 25

Rotat_Bonds 3

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 3

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 1.71

logP 1.8082

PSA 42.09

MR 46.8112

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -82.92803

PM7_Total_Energy_ev -2058.25726

PM7_Electronic_Energy_ev -11147.79704

PM7_Dipole_Debye 3.752

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -8.848

PM7_LUMO_Energy_ev 0.495

PM7_COSMO_Area_square_ang 214.28

PM7_COSMO_Volue_cubic_ang 212.66

PM7_Electron_Affinity_ev -0.495

PM7_Ionization_Energy_ev 8.848

PM7_Energy_Gap_ev 9.343

PM7_Global_Hardness_ev 4.6715

PM7_Global_Softness_ev 0.21406400513753612

PM7_Chemical_Potential_ev -4.1765

PM7_Electronigativity_ev 4.1765

PM7_Back_Donation_Energy_ev -1.167875

PM7_Electrophilicity_ev 1.8669755164294124

OPENEYE_Name ethyl 2,5-dimethyl-1~{H}-pyrrole-3-carboxylate

SMILES c1c(c([nH]c1C)C)C(=O)OCC

Canonical_SMILES CCOC(=O)c1cc([nH]c1C)C

InChI 1/C9H13NO2/c1-4-12-9(11)8-5-6(2)10-7(8)3/h5,10H,4H2,1-3H3

InChI_3D 1S/C9H13NO2/c1-4-12-9(11)8-5-6(2)10-7(8)3/h5,10H,4H2,1-3H3

AuxInfo 1/0/N:8,6,7,9,1,3,4,2,5,10,11,12/rA:25nCCCCCCCCCNOOHHHHHHHHHHHHH/rB:s1;d1;d2;s2;s3;s4;;s8;s3s4;d5;s5s9;s1;s6;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s10;/rC:;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;1.5883,-.8097,0;-1.2577,1.2604,0;2.2648,1.2595,0;3.7566,-2.3258,0;3.1698,-1.5161,0;.5008,1.5426,0;1.1805,-1.7228,0;2.583,-.7064,0;-.2944,-.4041,0;-1.412,.7848,0;-1.1034,1.736,0;-1.7333,1.4147,0;2.4186,.7837,0;2.1109,1.7352,0;2.7405,1.4133,0;3.3517,-2.6193,0;4.1614,-2.0324,0;4.05,-2.7307,0;2.7649,-1.8095,0;3.5746,-1.2227,0;.5,2.0426,0;

Duplicates ChEBI194785

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194785.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194785.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194785.sdf

Formula	C₉H₁₃NO₂
MW	167.21
InChIKey	NOCOMGOGAJYTPH-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	25
Number_Heavy_Atoms	12
Number_Rings	1
Number_Bonds	25
Rotat_Bonds	3
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	3
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	1.71
logP	1.8082
PSA	42.09
MR	46.8112
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-82.92803
PM7_Total_Energy_ev	-2058.25726
PM7_Electronic_Energy_ev	-11147.79704
PM7_Dipole_Debye	3.752
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-8.848
PM7_LUMO_Energy_ev	0.495
PM7_COSMO_Area_square_ang	214.28
PM7_COSMO_Volue_cubic_ang	212.66
PM7_Electron_Affinity_ev	-0.495
PM7_Ionization_Energy_ev	8.848
PM7_Energy_Gap_ev	9.343
PM7_Global_Hardness_ev	4.6715
PM7_Global_Softness_ev	0.21406400513753612
PM7_Chemical_Potential_ev	-4.1765
PM7_Electronigativity_ev	4.1765
PM7_Back_Donation_Energy_ev	-1.167875
PM7_Electrophilicity_ev	1.8669755164294124
OPENEYE_Name	ethyl 2,5-dimethyl-1~{H}-pyrrole-3-carboxylate
SMILES	c1c(c([nH]c1C)C)C(=O)OCC
Canonical_SMILES	CCOC(=O)c1cc([nH]c1C)C
InChI	1/C9H13NO2/c1-4-12-9(11)8-5-6(2)10-7(8)3/h5,10H,4H2,1-3H3
InChI_3D	1S/C9H13NO2/c1-4-12-9(11)8-5-6(2)10-7(8)3/h5,10H,4H2,1-3H3
AuxInfo	1/0/N:8,6,7,9,1,3,4,2,5,10,11,12/rA:25nCCCCCCCCCNOOHHHHHHHHHHHHH/rB:s1;d1;d2;s2;s3;s4;;s8;s3s4;d5;s5s9;s1;s6;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s10;/rC:;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;1.5883,-.8097,0;-1.2577,1.2604,0;2.2648,1.2595,0;3.7566,-2.3258,0;3.1698,-1.5161,0;.5008,1.5426,0;1.1805,-1.7228,0;2.583,-.7064,0;-.2944,-.4041,0;-1.412,.7848,0;-1.1034,1.736,0;-1.7333,1.4147,0;2.4186,.7837,0;2.1109,1.7352,0;2.7405,1.4133,0;3.3517,-2.6193,0;4.1614,-2.0324,0;4.05,-2.7307,0;2.7649,-1.8095,0;3.5746,-1.2227,0;.5,2.0426,0;
Duplicates	ChEBI194785
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194785.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194785.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194785.sdf