CompChem-Database: compound details

CompChem-Database: details for selected entry

DB02247_p0_t0 (2506)

Formula C₁₄H₁₆N₂O₅S₂

MW 356.41

InChIKey JRYZEMHNDUZNMI-SQDGHYOPNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 39

Number_Heavy_Atoms 23

Number_Rings 2

Number_Bonds 40

Rotat_Bonds 9

Unbranched_Chain 1

Chiral_Centers 2

ONatoms 7

HB_Donor 4

HB_Acceptor 5

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP -4.81

logP 1.6008

PSA 169.27

MR 90.813

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -165.51805

PM7_Total_Energy_ev -4138.18064

PM7_Electronic_Energy_ev -30413.26241

PM7_Dipole_Debye 2.20581

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.698

PM7_LUMO_Energy_ev -0.782

PM7_COSMO_Area_square_ang 326.31

PM7_COSMO_Volue_cubic_ang 398.29

PM7_Electron_Affinity_ev 0.782

PM7_Ionization_Energy_ev 8.698

PM7_Energy_Gap_ev 7.916

PM7_Global_Hardness_ev 3.958

PM7_Global_Softness_ev 0.25265285497726125

PM7_Chemical_Potential_ev -4.74

PM7_Electronigativity_ev 4.74

PM7_Back_Donation_Energy_ev -0.9895

PM7_Electrophilicity_ev 2.8382516422435575

OPENEYE_Name (2~{S})-2-[(~{R})-carboxy-[[2-(2-thienyl)acetyl]amino]methyl]-5-methyl-3,6-dihydro-2~{H}-1,3-thiazine-4-carboxylic acid

SMILES c1cc(sc1)CC(=O)NC(C(=O)O)C2NC(=C(CS2)C)C(=O)O

Canonical_SMILES O=C(N[C@@H]([C@@H]1SCC(=C(N1)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)/f/h15,18,20H

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)/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:12,1,2,3,13,10,6,4,8,5,14,11,7,9,16,15,18,20,17,21,19,22,23/rA:39cCCCCCCCCCCCCCCNNOOOOOSSHHHHHHHHHHHHHHHH/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;s20;s21;/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;2.1676,-.2506,0;3.1785,3.6705,0;1.7335,-2.4975,0;4.5161,2.7685,0;

Duplicates DB02247_p0_t0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/DB02247_p0_t0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/DB02247_p0_t0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/DB02247_p0_t0.sdf

Formula	C₁₄H₁₆N₂O₅S₂
MW	356.41
InChIKey	JRYZEMHNDUZNMI-SQDGHYOPNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	39
Number_Heavy_Atoms	23
Number_Rings	2
Number_Bonds	40
Rotat_Bonds	9
Unbranched_Chain	1
Chiral_Centers	2
ONatoms	7
HB_Donor	4
HB_Acceptor	5
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	-4.81
logP	1.6008
PSA	169.27
MR	90.813
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-165.51805
PM7_Total_Energy_ev	-4138.18064
PM7_Electronic_Energy_ev	-30413.26241
PM7_Dipole_Debye	2.20581
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.698
PM7_LUMO_Energy_ev	-0.782
PM7_COSMO_Area_square_ang	326.31
PM7_COSMO_Volue_cubic_ang	398.29
PM7_Electron_Affinity_ev	0.782
PM7_Ionization_Energy_ev	8.698
PM7_Energy_Gap_ev	7.916
PM7_Global_Hardness_ev	3.958
PM7_Global_Softness_ev	0.25265285497726125
PM7_Chemical_Potential_ev	-4.74
PM7_Electronigativity_ev	4.74
PM7_Back_Donation_Energy_ev	-0.9895
PM7_Electrophilicity_ev	2.8382516422435575
OPENEYE_Name	(2~{S})-2-[(~{R})-carboxy-[[2-(2-thienyl)acetyl]amino]methyl]-5-methyl-3,6-dihydro-2~{H}-1,3-thiazine-4-carboxylic acid
SMILES	c1cc(sc1)CC(=O)NC(C(=O)O)C2NC(=C(CS2)C)C(=O)O
Canonical_SMILES	O=C(N[C@@H]([C@@H]1SCC(=C(N1)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)/f/h15,18,20H
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)/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:12,1,2,3,13,10,6,4,8,5,14,11,7,9,16,15,18,20,17,21,19,22,23/rA:39cCCCCCCCCCCCCCCNNOOOOOSSHHHHHHHHHHHHHHHH/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;s20;s21;/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;2.1676,-.2506,0;3.1785,3.6705,0;1.7335,-2.4975,0;4.5161,2.7685,0;
Duplicates	DB02247_p0_t0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/DB02247_p0_t0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/DB02247_p0_t0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/DB02247_p0_t0.sdf