CompChem-Database: compound details

CompChem-Database: details for selected entry

DB14107_p7_t0 (11818)

Formula C₈H₁₀N₂O₃S

MW 214.24

InChIKey NVIAYEIXYQCDAN-BGGKNDAXNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 25

Number_Heavy_Atoms 14

Number_Rings 2

Number_Bonds 26

Rotat_Bonds 2

Unbranched_Chain 1

Chiral_Centers 2

ONatoms 5

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP -3.12

logP -1.1915

PSA 110.55

MR 56.2069

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -33.11974

PM7_Total_Energy_ev -2549.92444

PM7_Electronic_Energy_ev -15047.6259

PM7_Dipole_Debye 11.32095

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.964

PM7_LUMO_Energy_ev -1.36

PM7_COSMO_Area_square_ang 204.68

PM7_COSMO_Volue_cubic_ang 228.08

PM7_Electron_Affinity_ev 1.36

PM7_Ionization_Energy_ev 8.964

PM7_Energy_Gap_ev 7.604

PM7_Global_Hardness_ev 3.802

PM7_Global_Softness_ev 0.2630194634402946

PM7_Chemical_Potential_ev -5.162

PM7_Electronigativity_ev 5.162

PM7_Back_Donation_Energy_ev -0.9505

PM7_Electrophilicity_ev 3.5042403997895843

OPENEYE_Name (6~{R},7~{R})-7-azaniumyl-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

SMILES C1(=C(CSC2N1C(=O)C2[NH3+])C)C(=O)[O-]

Canonical_SMILES O=C1[C@@H]([NH3+])[C@@H]2N1C(=C(CS2)C)C(=O)O

InChI 1/C8H10N2O3S/c1-3-2-14-7-4(9)6(11)10(7)5(3)8(12)13/h4,7H,2,9H2,1H3,(H,12,13)/f/h9H

InChI_3D 1S/C8H10N2O3S/c1-3-2-14-7-4(9)6(11)10(7)5(3)8(12)13/h4,7H,2,9H2,1H3,(H,12,13)/p+1/t4-,7-/m1/s1

AuxInfo 1/1/N:8,5,2,6,1,3,7,4,10,9,11,12,13,14/E:(12,13)/F:m/E:m/rA:24cCCCCCCCCNN+OOO-SHHHHHHHHHH/rB:d1;;s1;s2;s3;s6;s2;s1s3s7;s6;d3;d4;s4;s5s7;s5;s5;s6;s7;s8;s8;s8;s10;s10;s10;/rC:-.8716,-.4998,0;;-2.7429,.0003,0;-.8731,-1.4998,0;.0001,1.0055,0;-2.7429,1.0058,0;-1.7374,1.0058,0;.8653,-.5013,0;-1.7375,.0003,0;-3.7429,1.0058,0;-3.45,-.7068,0;-1.7399,-1.9985,0;-.0079,-2.0011,0;-.8713,1.5112,0;.1718,1.4751,0;.4924,.9183,0;-2.7429,1.5058,0;-1.8679,1.4885,0;1.1159,-.0687,0;1.2979,-.752,0;.6146,-.9339,0;-3.7429,1.5058,0;-3.7429,.5058,0;-4.2429,1.0058,0;

Duplicates DB14107_p7_t0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014000-0000014249/DB14107_p7_t0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014000-0000014249/DB14107_p7_t0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014000-0000014249/DB14107_p7_t0.sdf

Formula	C₈H₁₀N₂O₃S
MW	214.24
InChIKey	NVIAYEIXYQCDAN-BGGKNDAXNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	25
Number_Heavy_Atoms	14
Number_Rings	2
Number_Bonds	26
Rotat_Bonds	2
Unbranched_Chain	1
Chiral_Centers	2
ONatoms	5
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	-3.12
logP	-1.1915
PSA	110.55
MR	56.2069
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-33.11974
PM7_Total_Energy_ev	-2549.92444
PM7_Electronic_Energy_ev	-15047.6259
PM7_Dipole_Debye	11.32095
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.964
PM7_LUMO_Energy_ev	-1.36
PM7_COSMO_Area_square_ang	204.68
PM7_COSMO_Volue_cubic_ang	228.08
PM7_Electron_Affinity_ev	1.36
PM7_Ionization_Energy_ev	8.964
PM7_Energy_Gap_ev	7.604
PM7_Global_Hardness_ev	3.802
PM7_Global_Softness_ev	0.2630194634402946
PM7_Chemical_Potential_ev	-5.162
PM7_Electronigativity_ev	5.162
PM7_Back_Donation_Energy_ev	-0.9505
PM7_Electrophilicity_ev	3.5042403997895843
OPENEYE_Name	(6~{R},7~{R})-7-azaniumyl-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
SMILES	C1(=C(CSC2N1C(=O)C2[NH3+])C)C(=O)[O-]
Canonical_SMILES	O=C1[C@@H]([NH3+])[C@@H]2N1C(=C(CS2)C)C(=O)O
InChI	1/C8H10N2O3S/c1-3-2-14-7-4(9)6(11)10(7)5(3)8(12)13/h4,7H,2,9H2,1H3,(H,12,13)/f/h9H
InChI_3D	1S/C8H10N2O3S/c1-3-2-14-7-4(9)6(11)10(7)5(3)8(12)13/h4,7H,2,9H2,1H3,(H,12,13)/p+1/t4-,7-/m1/s1
AuxInfo	1/1/N:8,5,2,6,1,3,7,4,10,9,11,12,13,14/E:(12,13)/F:m/E:m/rA:24cCCCCCCCCNN+OOO-SHHHHHHHHHH/rB:d1;;s1;s2;s3;s6;s2;s1s3s7;s6;d3;d4;s4;s5s7;s5;s5;s6;s7;s8;s8;s8;s10;s10;s10;/rC:-.8716,-.4998,0;;-2.7429,.0003,0;-.8731,-1.4998,0;.0001,1.0055,0;-2.7429,1.0058,0;-1.7374,1.0058,0;.8653,-.5013,0;-1.7375,.0003,0;-3.7429,1.0058,0;-3.45,-.7068,0;-1.7399,-1.9985,0;-.0079,-2.0011,0;-.8713,1.5112,0;.1718,1.4751,0;.4924,.9183,0;-2.7429,1.5058,0;-1.8679,1.4885,0;1.1159,-.0687,0;1.2979,-.752,0;.6146,-.9339,0;-3.7429,1.5058,0;-3.7429,.5058,0;-4.2429,1.0058,0;
Duplicates	DB14107_p7_t0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014000-0000014249/DB14107_p7_t0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014000-0000014249/DB14107_p7_t0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014000-0000014249/DB14107_p7_t0.sdf