CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI194949 (108137)

Formula C₆H₇NO₂

MW 125.13

InChIKey VONGYFFEWFJHNP-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 16

Number_Heavy_Atoms 9

Number_Rings 1

Number_Bonds 16

Rotat_Bonds 2

Unbranched_Chain 2

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 0.44

logP 0.8013

PSA 42.09

MR 32.0722

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -54.60179

PM7_Total_Energy_ev -1607.8209

PM7_Electronic_Energy_ev -7057.08416

PM7_Dipole_Debye 3.71051

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -9.591

PM7_LUMO_Energy_ev -0.109

PM7_COSMO_Area_square_ang 157.28

PM7_COSMO_Volue_cubic_ang 147.42

PM7_Electron_Affinity_ev 0.109

PM7_Ionization_Energy_ev 9.591

PM7_Energy_Gap_ev 9.482

PM7_Global_Hardness_ev 4.741

PM7_Global_Softness_ev 0.21092596498628982

PM7_Chemical_Potential_ev -4.85

PM7_Electronigativity_ev 4.85

PM7_Back_Donation_Energy_ev -1.18525

PM7_Electrophilicity_ev 2.480753005695001

OPENEYE_Name methyl 1~{H}-pyrrole-2-carboxylate

SMILES c1cc([nH]c1)C(=O)OC

Canonical_SMILES COC(=O)c1ccc[nH]1

InChI 1/C6H7NO2/c1-9-6(8)5-3-2-4-7-5/h2-4,7H,1H3

InChI_3D 1S/C6H7NO2/c1-9-6(8)5-3-2-4-7-5/h2-4,7H,1H3

AuxInfo 1/0/N:6,1,2,3,4,5,7,8,9/rA:16nCCCCCCNOOHHHHHHH/rB:s1;d1;d2;s4;;s3s4;d5;s5s6;s1;s2;s3;s6;s6;s6;s7;/rC:;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;2.2648,1.2595,0;3.4256,2.545,0;.5008,1.5426,0;3.007,.5893,0;2.4741,2.2373,0;-.2944,-.4041,0;1.2949,-.4049,0;-.7821,1.1061,0;3.2717,3.0208,0;3.5794,2.0693,0;3.9013,2.6989,0;.5,2.0426,0;

Duplicates ChEBI194949

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194949.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194949.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194949.sdf

Formula	C₆H₇NO₂
MW	125.13
InChIKey	VONGYFFEWFJHNP-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	16
Number_Heavy_Atoms	9
Number_Rings	1
Number_Bonds	16
Rotat_Bonds	2
Unbranched_Chain	2
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	0.44
logP	0.8013
PSA	42.09
MR	32.0722
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-54.60179
PM7_Total_Energy_ev	-1607.8209
PM7_Electronic_Energy_ev	-7057.08416
PM7_Dipole_Debye	3.71051
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-9.591
PM7_LUMO_Energy_ev	-0.109
PM7_COSMO_Area_square_ang	157.28
PM7_COSMO_Volue_cubic_ang	147.42
PM7_Electron_Affinity_ev	0.109
PM7_Ionization_Energy_ev	9.591
PM7_Energy_Gap_ev	9.482
PM7_Global_Hardness_ev	4.741
PM7_Global_Softness_ev	0.21092596498628982
PM7_Chemical_Potential_ev	-4.85
PM7_Electronigativity_ev	4.85
PM7_Back_Donation_Energy_ev	-1.18525
PM7_Electrophilicity_ev	2.480753005695001
OPENEYE_Name	methyl 1~{H}-pyrrole-2-carboxylate
SMILES	c1cc([nH]c1)C(=O)OC
Canonical_SMILES	COC(=O)c1ccc[nH]1
InChI	1/C6H7NO2/c1-9-6(8)5-3-2-4-7-5/h2-4,7H,1H3
InChI_3D	1S/C6H7NO2/c1-9-6(8)5-3-2-4-7-5/h2-4,7H,1H3
AuxInfo	1/0/N:6,1,2,3,4,5,7,8,9/rA:16nCCCCCCNOOHHHHHHH/rB:s1;d1;d2;s4;;s3s4;d5;s5s6;s1;s2;s3;s6;s6;s6;s7;/rC:;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;2.2648,1.2595,0;3.4256,2.545,0;.5008,1.5426,0;3.007,.5893,0;2.4741,2.2373,0;-.2944,-.4041,0;1.2949,-.4049,0;-.7821,1.1061,0;3.2717,3.0208,0;3.5794,2.0693,0;3.9013,2.6989,0;.5,2.0426,0;
Duplicates	ChEBI194949
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194949.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194949.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194949.sdf