CompChem-Database: compound details

CompChem-Database: details for selected entry

DB03930_p0_t0 (4227)

Formula C₆H₉NO₂

MW 127.14

InChIKey ZVJPMCWYCLEWPG-FZOZFQFYNA-N

Entry_Date 2023-09-01

Net_Charge 0

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 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP -3.14

logP 0.5214

PSA 49.33

MR 36.8565

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -69.45532

PM7_Total_Energy_ev -1635.10837

PM7_Electronic_Energy_ev -7593.02301

PM7_Dipole_Debye 0.7947

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.434

PM7_LUMO_Energy_ev 0.52

PM7_COSMO_Area_square_ang 158.2

PM7_COSMO_Volue_cubic_ang 156.53

PM7_Electron_Affinity_ev -0.52

PM7_Ionization_Energy_ev 8.434

PM7_Energy_Gap_ev 8.954

PM7_Global_Hardness_ev 4.477

PM7_Global_Softness_ev 0.2233638597274961

PM7_Chemical_Potential_ev -3.957

PM7_Electronigativity_ev 3.957

PM7_Back_Donation_Energy_ev -1.11925

PM7_Electrophilicity_ev 1.7486987938351575

OPENEYE_Name (2~{R},3~{R})-3-methyl-2,3-dihydro-1~{H}-pyrrole-2-carboxylic acid

SMILES C1=CNC(C1C)C(=O)O

Canonical_SMILES OC(=O)[C@@H]1NC=C[C@H]1C

InChI 1/C6H9NO2/c1-4-2-3-7-5(4)6(8)9/h2-5,7H,1H3,(H,8,9)/f/h8H

InChI_3D 1S/C6H9NO2/c1-4-2-3-7-5(4)6(8)9/h2-5,7H,1H3,(H,8,9)/t4-,5-/m1/s1

AuxInfo 1/1/N:6,1,2,4,5,3,7,8,9/E:(8,9)/F:6,1,2,4,5,3,7,9,8/rA:18cCCCCCCNOOHHHHHHHHH/rB:d1;;s1;s3s4;s4;s2s5;d3;s3;s1;s2;s4;s5;s6;s6;s6;s7;s9;/rC:;-.3065,.9518,0;1.8142,1.8173,0;1.0015,0,0;1.3133,.9518,0;.8172,-1.7403,0;.5008,1.5426,0;2.8142,1.8162,0;1.3151,2.6838,0;-.2944,-.4041,0;-.7821,1.1061,0;1.4904,-.1047,0;1.7697,.7476,0;1.3144,-1.7929,0;.7645,-2.2375,0;.32,-1.6876,0;.5,2.0426,0;1.5656,3.1166,0;

Duplicates DB03930_p0_t0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/DB03930_p0_t0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/DB03930_p0_t0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/DB03930_p0_t0.sdf

Formula	C₆H₉NO₂
MW	127.14
InChIKey	ZVJPMCWYCLEWPG-FZOZFQFYNA-N
Entry_Date	2023-09-01
Net_Charge	0
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	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	-3.14
logP	0.5214
PSA	49.33
MR	36.8565
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-69.45532
PM7_Total_Energy_ev	-1635.10837
PM7_Electronic_Energy_ev	-7593.02301
PM7_Dipole_Debye	0.7947
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.434
PM7_LUMO_Energy_ev	0.52
PM7_COSMO_Area_square_ang	158.2
PM7_COSMO_Volue_cubic_ang	156.53
PM7_Electron_Affinity_ev	-0.52
PM7_Ionization_Energy_ev	8.434
PM7_Energy_Gap_ev	8.954
PM7_Global_Hardness_ev	4.477
PM7_Global_Softness_ev	0.2233638597274961
PM7_Chemical_Potential_ev	-3.957
PM7_Electronigativity_ev	3.957
PM7_Back_Donation_Energy_ev	-1.11925
PM7_Electrophilicity_ev	1.7486987938351575
OPENEYE_Name	(2~{R},3~{R})-3-methyl-2,3-dihydro-1~{H}-pyrrole-2-carboxylic acid
SMILES	C1=CNC(C1C)C(=O)O
Canonical_SMILES	OC(=O)[C@@H]1NC=C[C@H]1C
InChI	1/C6H9NO2/c1-4-2-3-7-5(4)6(8)9/h2-5,7H,1H3,(H,8,9)/f/h8H
InChI_3D	1S/C6H9NO2/c1-4-2-3-7-5(4)6(8)9/h2-5,7H,1H3,(H,8,9)/t4-,5-/m1/s1
AuxInfo	1/1/N:6,1,2,4,5,3,7,8,9/E:(8,9)/F:6,1,2,4,5,3,7,9,8/rA:18cCCCCCCNOOHHHHHHHHH/rB:d1;;s1;s3s4;s4;s2s5;d3;s3;s1;s2;s4;s5;s6;s6;s6;s7;s9;/rC:;-.3065,.9518,0;1.8142,1.8173,0;1.0015,0,0;1.3133,.9518,0;.8172,-1.7403,0;.5008,1.5426,0;2.8142,1.8162,0;1.3151,2.6838,0;-.2944,-.4041,0;-.7821,1.1061,0;1.4904,-.1047,0;1.7697,.7476,0;1.3144,-1.7929,0;.7645,-2.2375,0;.32,-1.6876,0;.5,2.0426,0;1.5656,3.1166,0;
Duplicates	DB03930_p0_t0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/DB03930_p0_t0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/DB03930_p0_t0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/DB03930_p0_t0.sdf