CompChem-Database: compound details

CompChem-Database: details for selected entry

DB02968_p0_t1 (3251)

Formula C₁₉H₂₅N₃O₇S

MW 439.48

InChIKey USNINKBPBVKHHZ-BSJJUNIUNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 57

Number_Heavy_Atoms 30

Number_Rings 2

Number_Bonds 58

Rotat_Bonds 13

Unbranched_Chain 2

Chiral_Centers 4

ONatoms 10

HB_Donor 5

HB_Acceptor 6

OpenEye_HB_Donors 6

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 10

Lipinski_Violations 0

XLogP3 0

XLogP -4.44

logP -0.2196

PSA 199.55

MR 114.082

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -237.09338

PM7_Total_Energy_ev -5472.82247

PM7_Electronic_Energy_ev -49783.96976

PM7_Dipole_Debye 20.64338

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.781

PM7_LUMO_Energy_ev -0.952

PM7_COSMO_Area_square_ang 371.79

PM7_COSMO_Volue_cubic_ang 498.81

PM7_Electron_Affinity_ev 0.952

PM7_Ionization_Energy_ev 8.781

PM7_Energy_Gap_ev 7.829

PM7_Global_Hardness_ev 3.9145

PM7_Global_Softness_ev 0.2554604674926555

PM7_Chemical_Potential_ev -4.8665

PM7_Electronigativity_ev 4.8665

PM7_Back_Donation_Energy_ev -0.978625

PM7_Electrophilicity_ev 3.025012421765232

OPENEYE_Name (2~{R},4~{S})-2-[(1~{R})-2-[(2~{S})-2-azaniumyl-2-carboxylato-ethoxy]-2-oxo-1-[(2-phenylacetyl)amino]ethyl]-5,5-dimethyl-thiazolidin-3-ium-4-carboxylate

SMILES c1ccc(cc1)CC(=O)NC(C(=O)OCC(C(=O)[O-])[NH3+])C2[NH2+]C(C(S2)(C)C)C(=O)[O-]

Canonical_SMILES O=C(N[C@@H]([C@@H]1[NH2+][C@H](C(S1)(C)C)C(=O)O)C(=O)OC[C@@H](C(=O)O)[NH3+])Cc1ccccc1

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)/f/h20-22H

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)/p+2/t11-,13-,14-,15+/m0/s1

AuxInfo 1/1/N:14,15,1,2,3,4,5,16,17,6,18,8,19,11,12,9,7,10,13,22,20,21,26,24,27,23,25,28,29,30/E:(1,2)(4,5)(6,7)(24,25)(26,27)/F:m/E:m/rA:55cCCCCCCCCCCCCCCCCCCCNN+N+O-O-OOOOOSHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;;;s7;;s11;s13;s13;s6s8;;s9s17;s10s12;s8s19;s11s12;s18;s7;s9;d7;d8;d9;d10;s10s17;s12s13;s1;s2;s3;s4;s5;s11;s12;s14;s14;s14;s15;s15;s15;s16;s16;s17;s17;s18;s19;s20;s21;s21;s22;s22;s22;/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;.1814,-1.7406,0;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;1.0946,-2.1481,0;6.7779,1.6784,0;-.6282,-2.3276,0;.8157,3.5505,0;5.2788,2.546,0;2.6785,.3165,0;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;2.8148,2.6824,0;1.4903,-.1047,0;.9488,-.4972,0;5.8922,-.1197,0;6.393,.7458,0;6.5753,.0626,0;

Duplicates DB02968_p0_t1;DB02968_p7_t1

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/DB02968_p0_t1.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/DB02968_p0_t1.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/DB02968_p0_t1.sdf

Formula	C₁₉H₂₅N₃O₇S
MW	439.48
InChIKey	USNINKBPBVKHHZ-BSJJUNIUNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	57
Number_Heavy_Atoms	30
Number_Rings	2
Number_Bonds	58
Rotat_Bonds	13
Unbranched_Chain	2
Chiral_Centers	4
ONatoms	10
HB_Donor	5
HB_Acceptor	6
OpenEye_HB_Donors	6
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	10
Lipinski_Violations	0
XLogP3	0
XLogP	-4.44
logP	-0.2196
PSA	199.55
MR	114.082
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-237.09338
PM7_Total_Energy_ev	-5472.82247
PM7_Electronic_Energy_ev	-49783.96976
PM7_Dipole_Debye	20.64338
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.781
PM7_LUMO_Energy_ev	-0.952
PM7_COSMO_Area_square_ang	371.79
PM7_COSMO_Volue_cubic_ang	498.81
PM7_Electron_Affinity_ev	0.952
PM7_Ionization_Energy_ev	8.781
PM7_Energy_Gap_ev	7.829
PM7_Global_Hardness_ev	3.9145
PM7_Global_Softness_ev	0.2554604674926555
PM7_Chemical_Potential_ev	-4.8665
PM7_Electronigativity_ev	4.8665
PM7_Back_Donation_Energy_ev	-0.978625
PM7_Electrophilicity_ev	3.025012421765232
OPENEYE_Name	(2~{R},4~{S})-2-[(1~{R})-2-[(2~{S})-2-azaniumyl-2-carboxylato-ethoxy]-2-oxo-1-[(2-phenylacetyl)amino]ethyl]-5,5-dimethyl-thiazolidin-3-ium-4-carboxylate
SMILES	c1ccc(cc1)CC(=O)NC(C(=O)OCC(C(=O)[O-])[NH3+])C2[NH2+]C(C(S2)(C)C)C(=O)[O-]
Canonical_SMILES	O=C(N[C@@H]([C@@H]1[NH2+][C@H](C(S1)(C)C)C(=O)O)C(=O)OC[C@@H](C(=O)O)[NH3+])Cc1ccccc1
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)/f/h20-22H
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)/p+2/t11-,13-,14-,15+/m0/s1
AuxInfo	1/1/N:14,15,1,2,3,4,5,16,17,6,18,8,19,11,12,9,7,10,13,22,20,21,26,24,27,23,25,28,29,30/E:(1,2)(4,5)(6,7)(24,25)(26,27)/F:m/E:m/rA:55cCCCCCCCCCCCCCCCCCCCNN+N+O-O-OOOOOSHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;;;s7;;s11;s13;s13;s6s8;;s9s17;s10s12;s8s19;s11s12;s18;s7;s9;d7;d8;d9;d10;s10s17;s12s13;s1;s2;s3;s4;s5;s11;s12;s14;s14;s14;s15;s15;s15;s16;s16;s17;s17;s18;s19;s20;s21;s21;s22;s22;s22;/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;.1814,-1.7406,0;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;1.0946,-2.1481,0;6.7779,1.6784,0;-.6282,-2.3276,0;.8157,3.5505,0;5.2788,2.546,0;2.6785,.3165,0;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;2.8148,2.6824,0;1.4903,-.1047,0;.9488,-.4972,0;5.8922,-.1197,0;6.393,.7458,0;6.5753,.0626,0;
Duplicates	DB02968_p0_t1;DB02968_p7_t1
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/DB02968_p0_t1.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/DB02968_p0_t1.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/DB02968_p0_t1.sdf