CompChem-Database: compound details

CompChem-Database: details for selected entry

DB03746_p0 (4031)

Formula C₇H₁₀NO₄

MW 172.16

InChIKey WPZSUTUAATWRPU-SZDSDBRNNA-M

Entry_Date 2023-09-01

Net_Charge -1

Number_Atoms 23

Number_Heavy_Atoms 12

Number_Rings 1

Number_Bonds 23

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 3

ONatoms 5

HB_Donor 4

HB_Acceptor 4

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP -2.07

logP -0.8495

PSA 103.78

MR 39.9778

ABS 0.56

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -197.34671

PM7_Total_Energy_ev -2364.00233

PM7_Electronic_Energy_ev -12200.65939

PM7_Dipole_Debye 10.0526

PM7_Point_Group C1

PM7_HOMO_Energy_ev -4.983

PM7_LUMO_Energy_ev 4.26

PM7_COSMO_Area_square_ang 185.76

PM7_COSMO_Volue_cubic_ang 195.18

PM7_Electron_Affinity_ev -4.26

PM7_Ionization_Energy_ev 4.983

PM7_Energy_Gap_ev 9.243

PM7_Global_Hardness_ev 4.6215

PM7_Global_Softness_ev 0.21637996321540626

PM7_Chemical_Potential_ev -0.3615

PM7_Electronigativity_ev 0.3615

PM7_Back_Donation_Energy_ev -1.155375

PM7_Electrophilicity_ev 0.014138510223953262

OPENEYE_Name (3~{S},4~{R},5~{R})-3-amino-4,5-dihydroxy-cyclohexene-1-carboxylate

SMILES C1=C(CC(C(C1N)O)O)C(=O)[O-]

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

InChI 1/C7H11NO4/c8-4-1-3(7(11)12)2-5(9)6(4)10/h1,4-6,9-10H,2,8H2,(H,11,12)/p-1/fC7H10NO4/q-1

InChI_3D 1S/C7H11NO4/c8-4-1-3(7(11)12)2-5(9)6(4)10/h1,4-6,9-10H,2,8H2,(H,11,12)/t4-,5+,6+/m0/s1

AuxInfo 1/1/N:1,4,2,5,6,7,3,8,11,12,9,10/E:(11,12)/F:m/E:m/rA:22cCCCCCCCNO-OOOHHHHHHHHHH/rB:d1;s2;s2;s1;s4;s5s6;s5;s3;d3;s6;s7;s1;s4;s4;s5;s6;s7;s8;s8;s11;s12;/rC:-.8675,.4975,0;;0,-1,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;-2.5903,1.1954,0;.866,-1.5,0;-.866,-1.5,0;1.4725,3.1448,0;-1.1275,3.3488,0;-1.3001,.2469,0;1.36,.5838,0;1.0376,.0273,0;-1.0404,1.9719,0;1.3597,1.4149,0;.3221,2.3928,0;-2.9125,1.5778,0;-2.7604,.7252,0;1.9652,3.2297,0;-.9574,3.8189,0;

Duplicates DB03746_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/DB03746_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/DB03746_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/DB03746_p0.sdf

Formula	C₇H₁₀NO₄
MW	172.16
InChIKey	WPZSUTUAATWRPU-SZDSDBRNNA-M
Entry_Date	2023-09-01
Net_Charge	-1
Number_Atoms	23
Number_Heavy_Atoms	12
Number_Rings	1
Number_Bonds	23
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	3
ONatoms	5
HB_Donor	4
HB_Acceptor	4
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	-2.07
logP	-0.8495
PSA	103.78
MR	39.9778
ABS	0.56
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-197.34671
PM7_Total_Energy_ev	-2364.00233
PM7_Electronic_Energy_ev	-12200.65939
PM7_Dipole_Debye	10.0526
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-4.983
PM7_LUMO_Energy_ev	4.26
PM7_COSMO_Area_square_ang	185.76
PM7_COSMO_Volue_cubic_ang	195.18
PM7_Electron_Affinity_ev	-4.26
PM7_Ionization_Energy_ev	4.983
PM7_Energy_Gap_ev	9.243
PM7_Global_Hardness_ev	4.6215
PM7_Global_Softness_ev	0.21637996321540626
PM7_Chemical_Potential_ev	-0.3615
PM7_Electronigativity_ev	0.3615
PM7_Back_Donation_Energy_ev	-1.155375
PM7_Electrophilicity_ev	0.014138510223953262
OPENEYE_Name	(3~{S},4~{R},5~{R})-3-amino-4,5-dihydroxy-cyclohexene-1-carboxylate
SMILES	C1=C(CC(C(C1N)O)O)C(=O)[O-]
Canonical_SMILES	O[C@H]1[C@H](O)CC(=C[C@@H]1N)C(=O)O
InChI	1/C7H11NO4/c8-4-1-3(7(11)12)2-5(9)6(4)10/h1,4-6,9-10H,2,8H2,(H,11,12)/p-1/fC7H10NO4/q-1
InChI_3D	1S/C7H11NO4/c8-4-1-3(7(11)12)2-5(9)6(4)10/h1,4-6,9-10H,2,8H2,(H,11,12)/t4-,5+,6+/m0/s1
AuxInfo	1/1/N:1,4,2,5,6,7,3,8,11,12,9,10/E:(11,12)/F:m/E:m/rA:22cCCCCCCCNO-OOOHHHHHHHHHH/rB:d1;s2;s2;s1;s4;s5s6;s5;s3;d3;s6;s7;s1;s4;s4;s5;s6;s7;s8;s8;s11;s12;/rC:-.8675,.4975,0;;0,-1,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;-2.5903,1.1954,0;.866,-1.5,0;-.866,-1.5,0;1.4725,3.1448,0;-1.1275,3.3488,0;-1.3001,.2469,0;1.36,.5838,0;1.0376,.0273,0;-1.0404,1.9719,0;1.3597,1.4149,0;.3221,2.3928,0;-2.9125,1.5778,0;-2.7604,.7252,0;1.9652,3.2297,0;-.9574,3.8189,0;
Duplicates	DB03746_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/DB03746_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/DB03746_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/DB03746_p0.sdf