CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI194778 (107961)

Formula C₉H₁₃NO₂

MW 167.21

InChIKey IZSBSZYFPYIJDI-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 1.37

logP 1.8082

PSA 42.09

MR 46.8112

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -81.78921

PM7_Total_Energy_ev -2058.20372

PM7_Electronic_Energy_ev -11218.27863

PM7_Dipole_Debye 3.91065

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -9.033

PM7_LUMO_Energy_ev 0.172

PM7_COSMO_Area_square_ang 213.55

PM7_COSMO_Volue_cubic_ang 212.35

PM7_Electron_Affinity_ev -0.172

PM7_Ionization_Energy_ev 9.033

PM7_Energy_Gap_ev 9.205

PM7_Global_Hardness_ev 4.6025

PM7_Global_Softness_ev 0.21727322107550245

PM7_Chemical_Potential_ev -4.4305

PM7_Electronigativity_ev 4.4305

PM7_Back_Donation_Energy_ev -1.150625

PM7_Electrophilicity_ev 2.1324639054861487

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

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

Canonical_SMILES CCOC(=O)c1[nH]c(cc1C)C

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

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

AuxInfo 1/0/N:8,6,7,9,1,2,4,3,5,10,11,12/rA:25nCCCCCCCCCNOOHHHHHHHHHHHHH/rB:s1;d2;d1;s3;s2;s4;;s8;s3s4;d5;s5s9;s1;s6;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s10;/rC:;1.0015,0,0;1.3133,.9518,0;-.3065,.9518,0;2.2648,1.2595,0;1.5883,-.8097,0;-1.9711,1.4919,0;4.377,2.8527,0;3.4256,2.545,0;.5008,1.5426,0;3.007,.5893,0;2.4741,2.2373,0;-.2944,-.4041,0;1.9932,-.5163,0;1.1834,-1.1031,0;1.8817,-1.2146,0;-2.1254,1.0163,0;-2.4467,1.6462,0;-1.8168,1.9675,0;4.5309,2.377,0;4.2232,3.3285,0;4.8528,3.0065,0;3.5794,2.0693,0;3.2717,3.0208,0;.5,2.0426,0;

Duplicates ChEBI194778

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194778.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194778.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194778.sdf

Formula	C₉H₁₃NO₂
MW	167.21
InChIKey	IZSBSZYFPYIJDI-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	1.37
logP	1.8082
PSA	42.09
MR	46.8112
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-81.78921
PM7_Total_Energy_ev	-2058.20372
PM7_Electronic_Energy_ev	-11218.27863
PM7_Dipole_Debye	3.91065
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-9.033
PM7_LUMO_Energy_ev	0.172
PM7_COSMO_Area_square_ang	213.55
PM7_COSMO_Volue_cubic_ang	212.35
PM7_Electron_Affinity_ev	-0.172
PM7_Ionization_Energy_ev	9.033
PM7_Energy_Gap_ev	9.205
PM7_Global_Hardness_ev	4.6025
PM7_Global_Softness_ev	0.21727322107550245
PM7_Chemical_Potential_ev	-4.4305
PM7_Electronigativity_ev	4.4305
PM7_Back_Donation_Energy_ev	-1.150625
PM7_Electrophilicity_ev	2.1324639054861487
OPENEYE_Name	ethyl 3,5-dimethyl-1~{H}-pyrrole-2-carboxylate
SMILES	c1c(c([nH]c1C)C(=O)OCC)C
Canonical_SMILES	CCOC(=O)c1[nH]c(cc1C)C
InChI	1/C9H13NO2/c1-4-12-9(11)8-6(2)5-7(3)10-8/h5,10H,4H2,1-3H3
InChI_3D	1S/C9H13NO2/c1-4-12-9(11)8-6(2)5-7(3)10-8/h5,10H,4H2,1-3H3
AuxInfo	1/0/N:8,6,7,9,1,2,4,3,5,10,11,12/rA:25nCCCCCCCCCNOOHHHHHHHHHHHHH/rB:s1;d2;d1;s3;s2;s4;;s8;s3s4;d5;s5s9;s1;s6;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s10;/rC:;1.0015,0,0;1.3133,.9518,0;-.3065,.9518,0;2.2648,1.2595,0;1.5883,-.8097,0;-1.9711,1.4919,0;4.377,2.8527,0;3.4256,2.545,0;.5008,1.5426,0;3.007,.5893,0;2.4741,2.2373,0;-.2944,-.4041,0;1.9932,-.5163,0;1.1834,-1.1031,0;1.8817,-1.2146,0;-2.1254,1.0163,0;-2.4467,1.6462,0;-1.8168,1.9675,0;4.5309,2.377,0;4.2232,3.3285,0;4.8528,3.0065,0;3.5794,2.0693,0;3.2717,3.0208,0;.5,2.0426,0;
Duplicates	ChEBI194778
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194778.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194778.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194778.sdf