CompChem-Database: compound details

CompChem-Database: details for selected entry

DB03930_p0_t1 (4228)

Formula C₆H₈NO₂

MW 126.13

InChIKey ISMYDTIBIVNRNV-VXNBFKQINA-M

Entry_Date 2023-09-01

Net_Charge -1

Number_Atoms 18

Number_Heavy_Atoms 9

Number_Rings 1

Number_Bonds 18

Rotat_Bonds 2

Unbranched_Chain 1

Chiral_Centers 2

ONatoms 3

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP -2.21

logP -0.0142

PSA 49.66

MR 37.6248

ABS 0.85

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -101.22578

PM7_Total_Energy_ev -1623.17183

PM7_Electronic_Energy_ev -7397.09726

PM7_Dipole_Debye 10.29928

PM7_Point_Group C1

PM7_HOMO_Energy_ev -4.48

PM7_LUMO_Energy_ev 4.586

PM7_COSMO_Area_square_ang 154.76

PM7_COSMO_Volue_cubic_ang 153.94

PM7_Electron_Affinity_ev -4.586

PM7_Ionization_Energy_ev 4.48

PM7_Energy_Gap_ev 9.066

PM7_Global_Hardness_ev 4.533

PM7_Global_Softness_ev 0.22060445621001545

PM7_Chemical_Potential_ev 0.053

PM7_Electronigativity_ev -0.053

PM7_Back_Donation_Energy_ev -1.13325

PM7_Electrophilicity_ev 0.0003098389587469667

OPENEYE_Name (2~{R},3~{R})-3-methyl-3,4-dihydro-2~{H}-pyrrole-2-carboxylate

SMILES C1=NC(C(C1)C)C(=O)[O-]

Canonical_SMILES C[C@@H]1CC=N[C@H]1C(=O)O

InChI 1/C6H9NO2/c1-4-2-3-7-5(4)6(8)9/h3-5H,2H2,1H3,(H,8,9)/p-1/fC6H8NO2/q-1

InChI_3D 1S/C6H9NO2/c1-4-2-3-7-5(4)6(8)9/h3-5H,2H2,1H3,(H,8,9)/t4-,5-/m1/s1

AuxInfo 1/1/N:6,3,1,5,4,2,7,8,9/E:(8,9)/F:m/E:m/rA:17cCCCCCCNO-OHHHHHHHH/rB:;s1;s2;s3s4;s5;d1s4;s2;d2;s1;s3;s3;s4;s5;s6;s6;s6;/rC:-.3065,.9518,0;1.8142,1.8173,0;;1.3133,.9518,0;1.0015,0,0;2.7127,-.3666,0;.5008,1.5426,0;1.3151,2.6838,0;2.8142,1.8162,0;-.7821,1.1061,0;.0518,-.4973,0;-.4893,-.1031,0;1.7697,.7476,0;.9488,-.4972,0;2.8174,.1223,0;3.2016,-.4713,0;2.6079,-.8555,0;

Duplicates DB03930_p0_t1;DB03930_p7_t1

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/DB03930_p0_t1.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/DB03930_p0_t1.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/DB03930_p0_t1.sdf

Formula	C₆H₈NO₂
MW	126.13
InChIKey	ISMYDTIBIVNRNV-VXNBFKQINA-M
Entry_Date	2023-09-01
Net_Charge	-1
Number_Atoms	18
Number_Heavy_Atoms	9
Number_Rings	1
Number_Bonds	18
Rotat_Bonds	2
Unbranched_Chain	1
Chiral_Centers	2
ONatoms	3
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	-2.21
logP	-0.0142
PSA	49.66
MR	37.6248
ABS	0.85
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-101.22578
PM7_Total_Energy_ev	-1623.17183
PM7_Electronic_Energy_ev	-7397.09726
PM7_Dipole_Debye	10.29928
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-4.48
PM7_LUMO_Energy_ev	4.586
PM7_COSMO_Area_square_ang	154.76
PM7_COSMO_Volue_cubic_ang	153.94
PM7_Electron_Affinity_ev	-4.586
PM7_Ionization_Energy_ev	4.48
PM7_Energy_Gap_ev	9.066
PM7_Global_Hardness_ev	4.533
PM7_Global_Softness_ev	0.22060445621001545
PM7_Chemical_Potential_ev	0.053
PM7_Electronigativity_ev	-0.053
PM7_Back_Donation_Energy_ev	-1.13325
PM7_Electrophilicity_ev	0.0003098389587469667
OPENEYE_Name	(2~{R},3~{R})-3-methyl-3,4-dihydro-2~{H}-pyrrole-2-carboxylate
SMILES	C1=NC(C(C1)C)C(=O)[O-]
Canonical_SMILES	C[C@@H]1CC=N[C@H]1C(=O)O
InChI	1/C6H9NO2/c1-4-2-3-7-5(4)6(8)9/h3-5H,2H2,1H3,(H,8,9)/p-1/fC6H8NO2/q-1
InChI_3D	1S/C6H9NO2/c1-4-2-3-7-5(4)6(8)9/h3-5H,2H2,1H3,(H,8,9)/t4-,5-/m1/s1
AuxInfo	1/1/N:6,3,1,5,4,2,7,8,9/E:(8,9)/F:m/E:m/rA:17cCCCCCCNO-OHHHHHHHH/rB:;s1;s2;s3s4;s5;d1s4;s2;d2;s1;s3;s3;s4;s5;s6;s6;s6;/rC:-.3065,.9518,0;1.8142,1.8173,0;;1.3133,.9518,0;1.0015,0,0;2.7127,-.3666,0;.5008,1.5426,0;1.3151,2.6838,0;2.8142,1.8162,0;-.7821,1.1061,0;.0518,-.4973,0;-.4893,-.1031,0;1.7697,.7476,0;.9488,-.4972,0;2.8174,.1223,0;3.2016,-.4713,0;2.6079,-.8555,0;
Duplicates	DB03930_p0_t1;DB03930_p7_t1
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/DB03930_p0_t1.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/DB03930_p0_t1.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/DB03930_p0_t1.sdf