CompChem-Database: compound details

CompChem-Database: details for selected entry

DB02967 (3249)

Formula C₆H₇NO₂

MW 125.13

InChIKey HDFGOPSGAURCEO-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 16

Number_Heavy_Atoms 9

Number_Rings 1

Number_Bonds 16

Rotat_Bonds 1

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 3

HB_Donor 0

HB_Acceptor 2

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 0.18

logP -0.1308

PSA 37.38

MR 35.579

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -47.90119

PM7_Total_Energy_ev -1607.52911

PM7_Electronic_Energy_ev -7181.44293

PM7_Dipole_Debye 0.47893

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -10.627

PM7_LUMO_Energy_ev -1.6

PM7_COSMO_Area_square_ang 153.61

PM7_COSMO_Volue_cubic_ang 148.93

PM7_Electron_Affinity_ev 1.6

PM7_Ionization_Energy_ev 10.627

PM7_Energy_Gap_ev 9.027

PM7_Global_Hardness_ev 4.5135

PM7_Global_Softness_ev 0.2215575495735017

PM7_Chemical_Potential_ev -6.1135

PM7_Electronigativity_ev 6.1135

PM7_Back_Donation_Energy_ev -1.128375

PM7_Electrophilicity_ev 4.1403436634540824

OPENEYE_Name 1-ethylpyrrole-2,5-dione

SMILES C1=CC(=O)N(C1=O)CC

Canonical_SMILES CCN1C(=O)C=CC1=O

InChI 1/C6H7NO2/c1-2-7-5(8)3-4-6(7)9/h3-4H,2H2,1H3

InChI_3D 1S/C6H7NO2/c1-2-7-5(8)3-4-6(7)9/h3-4H,2H2,1H3

AuxInfo 1/0/N:5,6,1,2,3,4,7,8,9/E:(3,4)(5,6)(8,9)/rA:16nCCCCCCNOOHHHHHHH/rB:d1;s1;s2;;s5;s3s4s6;d3;d4;s1;s2;s5;s5;s5;s6;s6;/rC:;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;.4977,3.5426,0;.4993,2.5426,0;.5008,1.5426,0;-1.2577,1.2604,0;2.2648,1.2595,0;-.2944,-.4041,0;1.2949,-.4049,0;-.0023,3.5418,0;.9977,3.5434,0;.497,4.0426,0;.9993,2.5434,0;-.0007,2.5418,0;

Duplicates DB02967

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/DB02967.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/DB02967.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/DB02967.sdf

Formula	C₆H₇NO₂
MW	125.13
InChIKey	HDFGOPSGAURCEO-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	16
Number_Heavy_Atoms	9
Number_Rings	1
Number_Bonds	16
Rotat_Bonds	1
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	3
HB_Donor	0
HB_Acceptor	2
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	0.18
logP	-0.1308
PSA	37.38
MR	35.579
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-47.90119
PM7_Total_Energy_ev	-1607.52911
PM7_Electronic_Energy_ev	-7181.44293
PM7_Dipole_Debye	0.47893
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-10.627
PM7_LUMO_Energy_ev	-1.6
PM7_COSMO_Area_square_ang	153.61
PM7_COSMO_Volue_cubic_ang	148.93
PM7_Electron_Affinity_ev	1.6
PM7_Ionization_Energy_ev	10.627
PM7_Energy_Gap_ev	9.027
PM7_Global_Hardness_ev	4.5135
PM7_Global_Softness_ev	0.2215575495735017
PM7_Chemical_Potential_ev	-6.1135
PM7_Electronigativity_ev	6.1135
PM7_Back_Donation_Energy_ev	-1.128375
PM7_Electrophilicity_ev	4.1403436634540824
OPENEYE_Name	1-ethylpyrrole-2,5-dione
SMILES	C1=CC(=O)N(C1=O)CC
Canonical_SMILES	CCN1C(=O)C=CC1=O
InChI	1/C6H7NO2/c1-2-7-5(8)3-4-6(7)9/h3-4H,2H2,1H3
InChI_3D	1S/C6H7NO2/c1-2-7-5(8)3-4-6(7)9/h3-4H,2H2,1H3
AuxInfo	1/0/N:5,6,1,2,3,4,7,8,9/E:(3,4)(5,6)(8,9)/rA:16nCCCCCCNOOHHHHHHH/rB:d1;s1;s2;;s5;s3s4s6;d3;d4;s1;s2;s5;s5;s5;s6;s6;/rC:;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;.4977,3.5426,0;.4993,2.5426,0;.5008,1.5426,0;-1.2577,1.2604,0;2.2648,1.2595,0;-.2944,-.4041,0;1.2949,-.4049,0;-.0023,3.5418,0;.9977,3.5434,0;.497,4.0426,0;.9993,2.5434,0;-.0007,2.5418,0;
Duplicates	DB02967
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/DB02967.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/DB02967.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/DB02967.sdf