CompChem-Database: compound details

CompChem-Database: details for selected entry

DB02247_p7_t0 (2507)

Formula C₁₄H₁₅N₂O₅S₂

MW 355.4

InChIKey JRYZEMHNDUZNMI-JTFSCUMYNA-M

Entry_Date 2023-09-01

Net_Charge -1

Number_Atoms 40

Number_Heavy_Atoms 23

Number_Rings 2

Number_Bonds 41

Rotat_Bonds 9

Unbranched_Chain 1

Chiral_Centers 2

ONatoms 7

HB_Donor 4

HB_Acceptor 5

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP -3.73

logP 1.815

PSA 173.85

MR 91.7757

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -197.19137

PM7_Total_Energy_ev -4126.17975

PM7_Electronic_Energy_ev -29857.72146

PM7_Dipole_Debye 19.51296

PM7_Point_Group C1

PM7_HOMO_Energy_ev -6.184

PM7_LUMO_Energy_ev 1.279

PM7_COSMO_Area_square_ang 324.54

PM7_COSMO_Volue_cubic_ang 392.08

PM7_Electron_Affinity_ev -1.279

PM7_Ionization_Energy_ev 6.184

PM7_Energy_Gap_ev 7.463

PM7_Global_Hardness_ev 3.7315

PM7_Global_Softness_ev 0.26798874447273213

PM7_Chemical_Potential_ev -2.4525

PM7_Electronigativity_ev 2.4525

PM7_Back_Donation_Energy_ev -0.932875

PM7_Electrophilicity_ev 0.8059434878735093

OPENEYE_Name (2~{S})-2-[(~{R})-carboxylato-[[2-(2-thienyl)acetyl]amino]methyl]-5-methyl-3,6-dihydro-2~{H}-1,3-thiazin-3-ium-4-carboxylate

SMILES c1cc(sc1)CC(=O)NC(C(=O)[O-])C2[NH2+]C(=C(CS2)C)C(=O)[O-]

Canonical_SMILES O=C(N[C@@H]([C@@H]1SCC(=C([NH2+]1)C(=O)O)C)C(=O)O)Cc1cccs1

InChI 1/C14H16N2O5S2/c1-7-6-23-12(16-10(7)13(18)19)11(14(20)21)15-9(17)5-8-3-2-4-22-8/h2-4,11-12,16H,5-6H2,1H3,(H,15,17)(H,18,19)(H,20,21)/p-1/fC14H15N2O5S2/h15-16H/q-1

InChI_3D 1S/C14H16N2O5S2/c1-7-6-23-12(16-10(7)13(18)19)11(14(20)21)15-9(17)5-8-3-2-4-22-8/h2-4,11-12,16H,5-6H2,1H3,(H,15,17)(H,18,19)(H,20,21)/p+1/t11-,12-/m0/s1

AuxInfo 1/1/N:12,1,2,3,13,10,6,4,8,5,14,11,7,9,16,15,18,17,20,19,21,22,23/E:(18,19)(20,21)/F:m/E:m/rA:38cCCCCCCCCCCCCCCN+NOOOO-O-SSHHHHHHHHHHHHHHH/rB:s1;d1;d2;;d5;s5;;;s6;;s6;s4s8;s9s11;s5s11;s8s14;d7;d8;d9;s7;s9;s3s4;s10s11;s1;s2;s3;s10;s10;s11;s12;s12;s12;s13;s13;s14;s15;s16;s15;/rC:2.8,7.8516,0;2.1814,7.064,0;3.7379,7.5048,0;2.7374,6.2309,0;.8675,-.4975,0;;.8675,-1.4975,0;2.0459,4.3542,0;3.2783,2.3016,0;0,1.0052,0;1.735,1.0052,0;-.8653,-.5013,0;2.3917,5.2925,0;2.34,2.6473,0;1.735,0,0;2.6857,3.5856,0;.0015,-1.9975,0;1.0605,4.1844,0;3.4481,1.3161,0;1.7335,-1.9975,0;4.0469,2.9413,0;3.7039,6.505,0;.8675,1.5129,0;2.664,8.3328,0;1.6818,7.0833,0;4.153,7.7835,0;-.4922,.9174,0;-.1729,1.4744,0;2.2272,.9174,0;-.6147,-.9339,0;-1.1159,-.0686,0;-1.2979,-.7519,0;2.8608,5.1197,0;1.9225,5.4654,0;1.8708,2.8202,0;2.2275,.0863,0;3.1785,3.6705,0;1.9051,-.4702,0;

Duplicates DB02247_p7_t0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/DB02247_p7_t0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/DB02247_p7_t0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/DB02247_p7_t0.sdf

Formula	C₁₄H₁₅N₂O₅S₂
MW	355.4
InChIKey	JRYZEMHNDUZNMI-JTFSCUMYNA-M
Entry_Date	2023-09-01
Net_Charge	-1
Number_Atoms	40
Number_Heavy_Atoms	23
Number_Rings	2
Number_Bonds	41
Rotat_Bonds	9
Unbranched_Chain	1
Chiral_Centers	2
ONatoms	7
HB_Donor	4
HB_Acceptor	5
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	-3.73
logP	1.815
PSA	173.85
MR	91.7757
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-197.19137
PM7_Total_Energy_ev	-4126.17975
PM7_Electronic_Energy_ev	-29857.72146
PM7_Dipole_Debye	19.51296
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-6.184
PM7_LUMO_Energy_ev	1.279
PM7_COSMO_Area_square_ang	324.54
PM7_COSMO_Volue_cubic_ang	392.08
PM7_Electron_Affinity_ev	-1.279
PM7_Ionization_Energy_ev	6.184
PM7_Energy_Gap_ev	7.463
PM7_Global_Hardness_ev	3.7315
PM7_Global_Softness_ev	0.26798874447273213
PM7_Chemical_Potential_ev	-2.4525
PM7_Electronigativity_ev	2.4525
PM7_Back_Donation_Energy_ev	-0.932875
PM7_Electrophilicity_ev	0.8059434878735093
OPENEYE_Name	(2~{S})-2-[(~{R})-carboxylato-[[2-(2-thienyl)acetyl]amino]methyl]-5-methyl-3,6-dihydro-2~{H}-1,3-thiazin-3-ium-4-carboxylate
SMILES	c1cc(sc1)CC(=O)NC(C(=O)[O-])C2[NH2+]C(=C(CS2)C)C(=O)[O-]
Canonical_SMILES	O=C(N[C@@H]([C@@H]1SCC(=C([NH2+]1)C(=O)O)C)C(=O)O)Cc1cccs1
InChI	1/C14H16N2O5S2/c1-7-6-23-12(16-10(7)13(18)19)11(14(20)21)15-9(17)5-8-3-2-4-22-8/h2-4,11-12,16H,5-6H2,1H3,(H,15,17)(H,18,19)(H,20,21)/p-1/fC14H15N2O5S2/h15-16H/q-1
InChI_3D	1S/C14H16N2O5S2/c1-7-6-23-12(16-10(7)13(18)19)11(14(20)21)15-9(17)5-8-3-2-4-22-8/h2-4,11-12,16H,5-6H2,1H3,(H,15,17)(H,18,19)(H,20,21)/p+1/t11-,12-/m0/s1
AuxInfo	1/1/N:12,1,2,3,13,10,6,4,8,5,14,11,7,9,16,15,18,17,20,19,21,22,23/E:(18,19)(20,21)/F:m/E:m/rA:38cCCCCCCCCCCCCCCN+NOOOO-O-SSHHHHHHHHHHHHHHH/rB:s1;d1;d2;;d5;s5;;;s6;;s6;s4s8;s9s11;s5s11;s8s14;d7;d8;d9;s7;s9;s3s4;s10s11;s1;s2;s3;s10;s10;s11;s12;s12;s12;s13;s13;s14;s15;s16;s15;/rC:2.8,7.8516,0;2.1814,7.064,0;3.7379,7.5048,0;2.7374,6.2309,0;.8675,-.4975,0;;.8675,-1.4975,0;2.0459,4.3542,0;3.2783,2.3016,0;0,1.0052,0;1.735,1.0052,0;-.8653,-.5013,0;2.3917,5.2925,0;2.34,2.6473,0;1.735,0,0;2.6857,3.5856,0;.0015,-1.9975,0;1.0605,4.1844,0;3.4481,1.3161,0;1.7335,-1.9975,0;4.0469,2.9413,0;3.7039,6.505,0;.8675,1.5129,0;2.664,8.3328,0;1.6818,7.0833,0;4.153,7.7835,0;-.4922,.9174,0;-.1729,1.4744,0;2.2272,.9174,0;-.6147,-.9339,0;-1.1159,-.0686,0;-1.2979,-.7519,0;2.8608,5.1197,0;1.9225,5.4654,0;1.8708,2.8202,0;2.2275,.0863,0;3.1785,3.6705,0;1.9051,-.4702,0;
Duplicates	DB02247_p7_t0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/DB02247_p7_t0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/DB02247_p7_t0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/DB02247_p7_t0.sdf