CompChem-Database: compound details

CompChem-Database: details for selected entry

DB02968_p0_t0 (3250)

Formula C₁₉H₂₃N₃O₇S

MW 437.47

InChIKey USNINKBPBVKHHZ-IVWOEFSQNA-L

Entry_Date 2023-09-01

Net_Charge -2

Number_Atoms 55

Number_Heavy_Atoms 30

Number_Rings 2

Number_Bonds 56

Rotat_Bonds 13

Unbranched_Chain 2

Chiral_Centers 4

ONatoms 10

HB_Donor 5

HB_Acceptor 6

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 8

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 10

Lipinski_Violations 0

XLogP3 0

XLogP -4.04

logP 1.4327

PSA 196.84

MR 114.117

ABS 0.11

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -290.29643

PM7_Total_Energy_ev -5448.77541

PM7_Electronic_Energy_ev -45945.00334

PM7_Dipole_Debye 27.20338

PM7_Point_Group C1

PM7_HOMO_Energy_ev -2.825

PM7_LUMO_Energy_ev 4.356

PM7_COSMO_Area_square_ang 399.82

PM7_COSMO_Volue_cubic_ang 503.29

PM7_Electron_Affinity_ev -4.356

PM7_Ionization_Energy_ev 2.825

PM7_Energy_Gap_ev 7.181

PM7_Global_Hardness_ev 3.5905

PM7_Global_Softness_ev 0.27851274195794457

PM7_Chemical_Potential_ev 0.7655

PM7_Electronigativity_ev -0.7655

PM7_Back_Donation_Energy_ev -0.897625

PM7_Electrophilicity_ev 0.08160287564406071

OPENEYE_Name (2~{S})-2-amino-3-[(2~{R})-2-[(2~{R},4~{S})-4-carboxy-5,5-dimethyl-thiazolidin-2-yl]-2-[(~{Z})-(1-oxido-2-phenyl-ethylidene)amino]acetyl]oxy-propanoate

SMILES c1ccc(cc1)CC(=NC(C(=O)OCC(C(=O)[O-])N)C2NC(C(S2)(C)C)C(=O)O)[O-]

Canonical_SMILES O=C([C@H]([C@@H]1N[C@H](C(S1)(C)C)C(=O)O)/N=C(/Cc1ccccc1)O)OC[C@@H](C(=O)O)N

InChI 1/C19H25N3O7S/c1-19(2)14(17(26)27)22-15(30-19)13(18(28)29-9-11(20)16(24)25)21-12(23)8-10-6-4-3-5-7-10/h3-7,11,13-15,22H,8-9,20H2,1-2H3,(H,21,23)(H,24,25)(H,26,27)/p-2/fC19H23N3O7S/h26H/q-2

InChI_3D 1S/C19H25N3O7S/c1-19(2)14(17(26)27)22-15(30-19)13(18(28)29-9-11(20)16(24)25)21-12(23)8-10-6-4-3-5-7-10/h3-7,11,13-15,22H,8-9,20H2,1-2H3,(H,21,23)(H,24,25)(H,26,27)/t11-,13-,14-,15+/m0/s1

AuxInfo 1/1/N:14,15,1,2,3,4,5,16,17,6,18,8,19,11,12,9,7,10,13,22,20,21,23,24,26,25,28,27,29,30/E:(1,2)(4,5)(6,7)(24,25)(26,27)/F:14,15,1,2,3,4,5,16,17,6,18,8,19,11,12,9,7,10,13,22,20,21,23,24,26,28,25,27,29,30/E:(1,2)(4,5)(6,7)(24,25)/rA:53cCCCCCCCCCCCCCCCCCCCNNNO-O-OOOOOSHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;;;s7;;s11;s13;s13;s6s8;;s9s17;s10s12;w8s19;s11s12;s18;s8;s9;d7;d9;d10;s7;s10s17;s12s13;s1;s2;s3;s4;s5;s11;s12;s14;s14;s14;s15;s15;s15;s16;s16;s17;s17;s18;s19;s21;s22;s22;s28;/rC:3.8244,7.0206,0;4.3261,6.1555,0;2.8244,7.0245,0;3.8226,5.2854,0;2.3209,6.1544,0;2.8175,5.2805,0;.1036,-.9946,0;1.8157,3.5495,0;5.7779,1.6795,0;2.6795,1.3165,0;;1.3131,.9519,0;-.3065,.9519,0;-1.9057,.2411,0;-.8077,1.8172,0;2.3166,4.415,0;4.4115,1.3148,0;5.2771,.8139,0;1.814,1.8174,0;2.3148,2.6829,0;1.0014,0,0;6.1426,.3131,0;.8157,3.5505,0;5.2788,2.546,0;-.7059,-1.5817,0;6.7779,1.6784,0;2.6785,.3165,0;1.0168,-1.4022,0;3.546,1.8157,0;.5007,1.5426,0;4.0749,7.4533,0;4.8261,6.1557,0;2.5755,7.4581,0;4.0734,4.8529,0;1.8209,6.1564,0;-.4893,-.1031,0;1.7695,.7478,0;-1.7026,-.2158,0;-2.1087,.698,0;-2.3626,.038,0;-1.2404,1.5666,0;-.375,2.0678,0;-1.0583,2.2499,0;2.7494,4.1646,0;1.8838,4.6654,0;4.1611,.882,0;4.662,1.7476,0;5.0266,.3812,0;1.3812,2.0679,0;1.2948,-.4048,0;6.5759,.5626,0;6.1421,-.1869,0;1.0687,-1.8995,0;

Duplicates DB02968_p0_t0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/DB02968_p0_t0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/DB02968_p0_t0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/DB02968_p0_t0.sdf

Formula	C₁₉H₂₃N₃O₇S
MW	437.47
InChIKey	USNINKBPBVKHHZ-IVWOEFSQNA-L
Entry_Date	2023-09-01
Net_Charge	-2
Number_Atoms	55
Number_Heavy_Atoms	30
Number_Rings	2
Number_Bonds	56
Rotat_Bonds	13
Unbranched_Chain	2
Chiral_Centers	4
ONatoms	10
HB_Donor	5
HB_Acceptor	6
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	8
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	10
Lipinski_Violations	0
XLogP3	0
XLogP	-4.04
logP	1.4327
PSA	196.84
MR	114.117
ABS	0.11
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-290.29643
PM7_Total_Energy_ev	-5448.77541
PM7_Electronic_Energy_ev	-45945.00334
PM7_Dipole_Debye	27.20338
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-2.825
PM7_LUMO_Energy_ev	4.356
PM7_COSMO_Area_square_ang	399.82
PM7_COSMO_Volue_cubic_ang	503.29
PM7_Electron_Affinity_ev	-4.356
PM7_Ionization_Energy_ev	2.825
PM7_Energy_Gap_ev	7.181
PM7_Global_Hardness_ev	3.5905
PM7_Global_Softness_ev	0.27851274195794457
PM7_Chemical_Potential_ev	0.7655
PM7_Electronigativity_ev	-0.7655
PM7_Back_Donation_Energy_ev	-0.897625
PM7_Electrophilicity_ev	0.08160287564406071
OPENEYE_Name	(2~{S})-2-amino-3-[(2~{R})-2-[(2~{R},4~{S})-4-carboxy-5,5-dimethyl-thiazolidin-2-yl]-2-[(~{Z})-(1-oxido-2-phenyl-ethylidene)amino]acetyl]oxy-propanoate
SMILES	c1ccc(cc1)CC(=NC(C(=O)OCC(C(=O)[O-])N)C2NC(C(S2)(C)C)C(=O)O)[O-]
Canonical_SMILES	O=C([C@H]([C@@H]1N[C@H](C(S1)(C)C)C(=O)O)/N=C(/Cc1ccccc1)O)OC[C@@H](C(=O)O)N
InChI	1/C19H25N3O7S/c1-19(2)14(17(26)27)22-15(30-19)13(18(28)29-9-11(20)16(24)25)21-12(23)8-10-6-4-3-5-7-10/h3-7,11,13-15,22H,8-9,20H2,1-2H3,(H,21,23)(H,24,25)(H,26,27)/p-2/fC19H23N3O7S/h26H/q-2
InChI_3D	1S/C19H25N3O7S/c1-19(2)14(17(26)27)22-15(30-19)13(18(28)29-9-11(20)16(24)25)21-12(23)8-10-6-4-3-5-7-10/h3-7,11,13-15,22H,8-9,20H2,1-2H3,(H,21,23)(H,24,25)(H,26,27)/t11-,13-,14-,15+/m0/s1
AuxInfo	1/1/N:14,15,1,2,3,4,5,16,17,6,18,8,19,11,12,9,7,10,13,22,20,21,23,24,26,25,28,27,29,30/E:(1,2)(4,5)(6,7)(24,25)(26,27)/F:14,15,1,2,3,4,5,16,17,6,18,8,19,11,12,9,7,10,13,22,20,21,23,24,26,28,25,27,29,30/E:(1,2)(4,5)(6,7)(24,25)/rA:53cCCCCCCCCCCCCCCCCCCCNNNO-O-OOOOOSHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;;;s7;;s11;s13;s13;s6s8;;s9s17;s10s12;w8s19;s11s12;s18;s8;s9;d7;d9;d10;s7;s10s17;s12s13;s1;s2;s3;s4;s5;s11;s12;s14;s14;s14;s15;s15;s15;s16;s16;s17;s17;s18;s19;s21;s22;s22;s28;/rC:3.8244,7.0206,0;4.3261,6.1555,0;2.8244,7.0245,0;3.8226,5.2854,0;2.3209,6.1544,0;2.8175,5.2805,0;.1036,-.9946,0;1.8157,3.5495,0;5.7779,1.6795,0;2.6795,1.3165,0;;1.3131,.9519,0;-.3065,.9519,0;-1.9057,.2411,0;-.8077,1.8172,0;2.3166,4.415,0;4.4115,1.3148,0;5.2771,.8139,0;1.814,1.8174,0;2.3148,2.6829,0;1.0014,0,0;6.1426,.3131,0;.8157,3.5505,0;5.2788,2.546,0;-.7059,-1.5817,0;6.7779,1.6784,0;2.6785,.3165,0;1.0168,-1.4022,0;3.546,1.8157,0;.5007,1.5426,0;4.0749,7.4533,0;4.8261,6.1557,0;2.5755,7.4581,0;4.0734,4.8529,0;1.8209,6.1564,0;-.4893,-.1031,0;1.7695,.7478,0;-1.7026,-.2158,0;-2.1087,.698,0;-2.3626,.038,0;-1.2404,1.5666,0;-.375,2.0678,0;-1.0583,2.2499,0;2.7494,4.1646,0;1.8838,4.6654,0;4.1611,.882,0;4.662,1.7476,0;5.0266,.3812,0;1.3812,2.0679,0;1.2948,-.4048,0;6.5759,.5626,0;6.1421,-.1869,0;1.0687,-1.8995,0;
Duplicates	DB02968_p0_t0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/DB02968_p0_t0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/DB02968_p0_t0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/DB02968_p0_t0.sdf