CompChem-Database: compound details

CompChem-Database: details for selected entry

DB14107_p0_t0 (11817)

Formula C₈H₁₀N₂O₃S

MW 214.24

InChIKey NVIAYEIXYQCDAN-XWKXFZRBNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 24

Number_Heavy_Atoms 14

Number_Rings 2

Number_Bonds 25

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 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP -3.83

logP 0.2256

PSA 108.93

MR 54.9492

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -68.15601

PM7_Total_Energy_ev -2551.61035

PM7_Electronic_Energy_ev -14655.12908

PM7_Dipole_Debye 3.68399

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.179

PM7_LUMO_Energy_ev -0.842

PM7_COSMO_Area_square_ang 213.73

PM7_COSMO_Volue_cubic_ang 231.02

PM7_Electron_Affinity_ev 0.842

PM7_Ionization_Energy_ev 9.179

PM7_Energy_Gap_ev 8.337

PM7_Global_Hardness_ev 4.1685

PM7_Global_Softness_ev 0.23989444644356483

PM7_Chemical_Potential_ev -5.0105

PM7_Electronigativity_ev 5.0105

PM7_Back_Donation_Energy_ev -1.042125

PM7_Electrophilicity_ev 3.0112882631642077

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

SMILES C1(=C(CSC2N1C(=O)C2N)C)C(=O)O

Canonical_SMILES O=C1[C@@H](N)[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/h12H

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)/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:8,5,2,6,1,3,7,4,10,9,11,13,12,14/rA:24cCCCCCCCCNNOOOSHHHHHHHHHH/rB:d1;;s1;s2;s3;s6;s2;s1s3s7;s6;d3;d4;s4;s5s7;s5;s5;s6;s7;s8;s8;s8;s10;s10;s13;/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;-3.9929,1.4388,0;-3.9929,.5728,0;-.0087,-2.5011,0;

Duplicates DB14107_p0_t0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014000-0000014249/DB14107_p0_t0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014000-0000014249/DB14107_p0_t0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014000-0000014249/DB14107_p0_t0.sdf

Formula	C₈H₁₀N₂O₃S
MW	214.24
InChIKey	NVIAYEIXYQCDAN-XWKXFZRBNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	24
Number_Heavy_Atoms	14
Number_Rings	2
Number_Bonds	25
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	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	-3.83
logP	0.2256
PSA	108.93
MR	54.9492
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-68.15601
PM7_Total_Energy_ev	-2551.61035
PM7_Electronic_Energy_ev	-14655.12908
PM7_Dipole_Debye	3.68399
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.179
PM7_LUMO_Energy_ev	-0.842
PM7_COSMO_Area_square_ang	213.73
PM7_COSMO_Volue_cubic_ang	231.02
PM7_Electron_Affinity_ev	0.842
PM7_Ionization_Energy_ev	9.179
PM7_Energy_Gap_ev	8.337
PM7_Global_Hardness_ev	4.1685
PM7_Global_Softness_ev	0.23989444644356483
PM7_Chemical_Potential_ev	-5.0105
PM7_Electronigativity_ev	5.0105
PM7_Back_Donation_Energy_ev	-1.042125
PM7_Electrophilicity_ev	3.0112882631642077
OPENEYE_Name	(6~{R},7~{R})-7-amino-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
SMILES	C1(=C(CSC2N1C(=O)C2N)C)C(=O)O
Canonical_SMILES	O=C1[C@@H](N)[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/h12H
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)/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:8,5,2,6,1,3,7,4,10,9,11,13,12,14/rA:24cCCCCCCCCNNOOOSHHHHHHHHHH/rB:d1;;s1;s2;s3;s6;s2;s1s3s7;s6;d3;d4;s4;s5s7;s5;s5;s6;s7;s8;s8;s8;s10;s10;s13;/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;-3.9929,1.4388,0;-3.9929,.5728,0;-.0087,-2.5011,0;
Duplicates	DB14107_p0_t0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014000-0000014249/DB14107_p0_t0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014000-0000014249/DB14107_p0_t0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014000-0000014249/DB14107_p0_t0.sdf