CompChem-Database: compound details

CompChem-Database: details for selected entry

DB03930_p7_t0 (4229)

Formula C₆H₉NO₂

MW 127.14

InChIKey ZVJPMCWYCLEWPG-QDQILVOLNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 19

Number_Heavy_Atoms 9

Number_Rings 1

Number_Bonds 19

Rotat_Bonds 2

Unbranched_Chain 1

Chiral_Centers 2

ONatoms 3

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP -2.43

logP 0.7356

PSA 53.91

MR 37.8192

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -43.00708

PM7_Total_Energy_ev -1633.91962

PM7_Electronic_Energy_ev -7650.81658

PM7_Dipole_Debye 11.04758

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.321

PM7_LUMO_Energy_ev -0.901

PM7_COSMO_Area_square_ang 156.32

PM7_COSMO_Volue_cubic_ang 154.69

PM7_Electron_Affinity_ev 0.901

PM7_Ionization_Energy_ev 9.321

PM7_Energy_Gap_ev 8.42

PM7_Global_Hardness_ev 4.21

PM7_Global_Softness_ev 0.2375296912114014

PM7_Chemical_Potential_ev -5.111

PM7_Electronigativity_ev 5.111

PM7_Back_Donation_Energy_ev -1.0525

PM7_Electrophilicity_ev 3.1024134204275535

OPENEYE_Name (2~{R},3~{R})-3-methyl-2,3-dihydro-1~{H}-pyrrol-1-ium-2-carboxylate

SMILES C1=C[NH2+]C(C1C)C(=O)[O-]

Canonical_SMILES OC(=O)[C@@H]1[NH2+]C=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/h7H

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

AuxInfo 1/1/N:6,1,2,4,5,3,7,8,9/E:(8,9)/F:m/E:m/rA:18cCCCCCCN+OO-HHHHHHHHH/rB:d1;;s1;s3s4;s4;s2s5;d3;s3;s1;s2;s4;s5;s6;s6;s6;s7;s7;/rC:;-.3065,.9518,0;2.1899,2.4664,0;1.0015,0,0;1.3133,.9518,0;.8172,-1.7403,0;.5008,1.5426,0;3.1899,2.4653,0;1.6908,3.333,0;-.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;.1654,1.9134,0;.835,1.9145,0;

Duplicates DB03930_p7_t0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/DB03930_p7_t0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/DB03930_p7_t0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/DB03930_p7_t0.sdf

Formula	C₆H₉NO₂
MW	127.14
InChIKey	ZVJPMCWYCLEWPG-QDQILVOLNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	19
Number_Heavy_Atoms	9
Number_Rings	1
Number_Bonds	19
Rotat_Bonds	2
Unbranched_Chain	1
Chiral_Centers	2
ONatoms	3
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	-2.43
logP	0.7356
PSA	53.91
MR	37.8192
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-43.00708
PM7_Total_Energy_ev	-1633.91962
PM7_Electronic_Energy_ev	-7650.81658
PM7_Dipole_Debye	11.04758
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.321
PM7_LUMO_Energy_ev	-0.901
PM7_COSMO_Area_square_ang	156.32
PM7_COSMO_Volue_cubic_ang	154.69
PM7_Electron_Affinity_ev	0.901
PM7_Ionization_Energy_ev	9.321
PM7_Energy_Gap_ev	8.42
PM7_Global_Hardness_ev	4.21
PM7_Global_Softness_ev	0.2375296912114014
PM7_Chemical_Potential_ev	-5.111
PM7_Electronigativity_ev	5.111
PM7_Back_Donation_Energy_ev	-1.0525
PM7_Electrophilicity_ev	3.1024134204275535
OPENEYE_Name	(2~{R},3~{R})-3-methyl-2,3-dihydro-1~{H}-pyrrol-1-ium-2-carboxylate
SMILES	C1=C[NH2+]C(C1C)C(=O)[O-]
Canonical_SMILES	OC(=O)[C@@H]1[NH2+]C=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/h7H
InChI_3D	1S/C6H9NO2/c1-4-2-3-7-5(4)6(8)9/h2-5,7H,1H3,(H,8,9)/p+1/t4-,5-/m1/s1
AuxInfo	1/1/N:6,1,2,4,5,3,7,8,9/E:(8,9)/F:m/E:m/rA:18cCCCCCCN+OO-HHHHHHHHH/rB:d1;;s1;s3s4;s4;s2s5;d3;s3;s1;s2;s4;s5;s6;s6;s6;s7;s7;/rC:;-.3065,.9518,0;2.1899,2.4664,0;1.0015,0,0;1.3133,.9518,0;.8172,-1.7403,0;.5008,1.5426,0;3.1899,2.4653,0;1.6908,3.333,0;-.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;.1654,1.9134,0;.835,1.9145,0;
Duplicates	DB03930_p7_t0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/DB03930_p7_t0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/DB03930_p7_t0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/DB03930_p7_t0.sdf