CompChem-Database: compound details

CompChem-Database: details for selected entry

DB00895_m1_s0_p7 (1033)

Formula C₂₂H₃₂N₄O₆S

MW 480.58

InChIKey WJEDAXQWYZLHII-YKMMICOTNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 67

Number_Heavy_Atoms 33

Number_Rings 2

Number_Bonds 68

Rotat_Bonds 16

Unbranched_Chain 5

Chiral_Centers 4

ONatoms 10

HB_Donor 6

HB_Acceptor 6

OpenEye_HB_Donors 7

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 10

Lipinski_Violations 0

XLogP3 0

XLogP -3.41

logP 0.9146

PSA 202.35

MR 130.22

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -221.8325

PM7_Total_Energy_ev -5827.58929

PM7_Electronic_Energy_ev -56762.55474

PM7_Dipole_Debye 21.87037

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.791

PM7_LUMO_Energy_ev -1.231

PM7_COSMO_Area_square_ang 426.44

PM7_COSMO_Volue_cubic_ang 578.36

PM7_Electron_Affinity_ev 1.231

PM7_Ionization_Energy_ev 8.791

PM7_Energy_Gap_ev 7.56

PM7_Global_Hardness_ev 3.78

PM7_Global_Softness_ev 0.26455026455026454

PM7_Chemical_Potential_ev -5.011

PM7_Electronigativity_ev 5.011

PM7_Back_Donation_Energy_ev -0.945

PM7_Electrophilicity_ev 3.3214445767195766

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

SMILES c1ccc(cc1)CC(=O)NC(C(=O)NCCCCC(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)NCCCC[C@H](C(=O)O)[NH3+])Cc1ccccc1

InChI 1/C22H32N4O6S/c1-22(2)17(21(31)32)26-19(33-22)16(25-15(27)12-13-8-4-3-5-9-13)18(28)24-11-7-6-10-14(23)20(29)30/h3-5,8-9,14,16-17,19,26H,6-7,10-12,23H2,1-2H3,(H,24,28)(H,25,27)(H,29,30)(H,31,32)/f/h23-26H

InChI_3D 1S/C22H32N4O6S/c1-22(2)17(21(31)32)26-19(33-22)16(25-15(27)12-13-8-4-3-5-9-13)18(28)24-11-7-6-10-14(23)20(29)30/h3-5,8-9,14,16-17,19,26H,6-7,10-12,23H2,1-2H3,(H,24,28)(H,25,27)(H,29,30)(H,31,32)/p+2/t14-,16-,17+,19-/m1/s1

AuxInfo 1/1/N:14,15,1,2,3,17,18,4,5,19,20,16,6,22,8,21,11,9,12,10,7,13,24,25,26,23,28,29,30,32,27,31,33/E:(1,2)(4,5)(8,9)(29,30)(31,32)/F:m/E:m/rA:65cCCCCCCCCCCCCCCCCCCCCCCN+N+NNOOOOO-O-SHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;;;s7;;s11;s13;s13;s6s8;;s17;s17;s18;s9s12;s10s19;s11s12;s22;s9s20;s8s21;d7;d8;d9;d10;s7;s10;s12s13;s1;s2;s3;s4;s5;s11;s12;s14;s14;s14;s15;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s22;s23;s24;s24;s25;s26;s23;s24;/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;2.6795,1.3165,0;8.3745,.1768,0;;1.3131,.9519,0;-.3065,.9519,0;-1.9057,.2411,0;-.8077,1.8172,0;2.3166,4.415,0;6.1426,.3131,0;5.2771,.8139,0;7.0081,-.1878,0;4.4115,1.3148,0;1.814,1.8174,0;7.8736,-.6887,0;1.0014,0,0;8.7392,-1.1896,0;3.546,1.8157,0;2.3148,2.6829,0;-.6282,-2.3276,0;.8157,3.5505,0;2.6785,.3165,0;7.8754,1.0434,0;1.0946,-2.1481,0;9.3745,.1758,0;.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;5.8922,-.1197,0;6.393,.7458,0;5.0266,.3812,0;5.5275,1.2467,0;6.7577,-.6206,0;7.2585,.2449,0;4.1611,.882,0;4.662,1.7476,0;1.3812,2.0679,0;7.6232,-1.1214,0;1.4903,-.1047,0;8.4887,-1.6223,0;8.9896,-.7568,0;3.5465,2.3157,0;2.8148,2.6824,0;.9488,-.4972,0;9.1719,-1.44,0;

Duplicates DB00895_m1_s0_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/DB00895_m1_s0_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/DB00895_m1_s0_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/DB00895_m1_s0_p7.sdf

Formula	C₂₂H₃₂N₄O₆S
MW	480.58
InChIKey	WJEDAXQWYZLHII-YKMMICOTNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	67
Number_Heavy_Atoms	33
Number_Rings	2
Number_Bonds	68
Rotat_Bonds	16
Unbranched_Chain	5
Chiral_Centers	4
ONatoms	10
HB_Donor	6
HB_Acceptor	6
OpenEye_HB_Donors	7
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	10
Lipinski_Violations	0
XLogP3	0
XLogP	-3.41
logP	0.9146
PSA	202.35
MR	130.22
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-221.8325
PM7_Total_Energy_ev	-5827.58929
PM7_Electronic_Energy_ev	-56762.55474
PM7_Dipole_Debye	21.87037
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.791
PM7_LUMO_Energy_ev	-1.231
PM7_COSMO_Area_square_ang	426.44
PM7_COSMO_Volue_cubic_ang	578.36
PM7_Electron_Affinity_ev	1.231
PM7_Ionization_Energy_ev	8.791
PM7_Energy_Gap_ev	7.56
PM7_Global_Hardness_ev	3.78
PM7_Global_Softness_ev	0.26455026455026454
PM7_Chemical_Potential_ev	-5.011
PM7_Electronigativity_ev	5.011
PM7_Back_Donation_Energy_ev	-0.945
PM7_Electrophilicity_ev	3.3214445767195766
OPENEYE_Name	(2~{R},4~{S})-2-[(1~{R})-2-[[(5~{R})-5-azaniumyl-5-carboxylato-pentyl]amino]-2-oxo-1-[(2-phenylacetyl)amino]ethyl]-5,5-dimethyl-thiazolidin-3-ium-4-carboxylate
SMILES	c1ccc(cc1)CC(=O)NC(C(=O)NCCCCC(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)NCCCC[C@H](C(=O)O)[NH3+])Cc1ccccc1
InChI	1/C22H32N4O6S/c1-22(2)17(21(31)32)26-19(33-22)16(25-15(27)12-13-8-4-3-5-9-13)18(28)24-11-7-6-10-14(23)20(29)30/h3-5,8-9,14,16-17,19,26H,6-7,10-12,23H2,1-2H3,(H,24,28)(H,25,27)(H,29,30)(H,31,32)/f/h23-26H
InChI_3D	1S/C22H32N4O6S/c1-22(2)17(21(31)32)26-19(33-22)16(25-15(27)12-13-8-4-3-5-9-13)18(28)24-11-7-6-10-14(23)20(29)30/h3-5,8-9,14,16-17,19,26H,6-7,10-12,23H2,1-2H3,(H,24,28)(H,25,27)(H,29,30)(H,31,32)/p+2/t14-,16-,17+,19-/m1/s1
AuxInfo	1/1/N:14,15,1,2,3,17,18,4,5,19,20,16,6,22,8,21,11,9,12,10,7,13,24,25,26,23,28,29,30,32,27,31,33/E:(1,2)(4,5)(8,9)(29,30)(31,32)/F:m/E:m/rA:65cCCCCCCCCCCCCCCCCCCCCCCN+N+NNOOOOO-O-SHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;;;s7;;s11;s13;s13;s6s8;;s17;s17;s18;s9s12;s10s19;s11s12;s22;s9s20;s8s21;d7;d8;d9;d10;s7;s10;s12s13;s1;s2;s3;s4;s5;s11;s12;s14;s14;s14;s15;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s22;s23;s24;s24;s25;s26;s23;s24;/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;2.6795,1.3165,0;8.3745,.1768,0;;1.3131,.9519,0;-.3065,.9519,0;-1.9057,.2411,0;-.8077,1.8172,0;2.3166,4.415,0;6.1426,.3131,0;5.2771,.8139,0;7.0081,-.1878,0;4.4115,1.3148,0;1.814,1.8174,0;7.8736,-.6887,0;1.0014,0,0;8.7392,-1.1896,0;3.546,1.8157,0;2.3148,2.6829,0;-.6282,-2.3276,0;.8157,3.5505,0;2.6785,.3165,0;7.8754,1.0434,0;1.0946,-2.1481,0;9.3745,.1758,0;.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;5.8922,-.1197,0;6.393,.7458,0;5.0266,.3812,0;5.5275,1.2467,0;6.7577,-.6206,0;7.2585,.2449,0;4.1611,.882,0;4.662,1.7476,0;1.3812,2.0679,0;7.6232,-1.1214,0;1.4903,-.1047,0;8.4887,-1.6223,0;8.9896,-.7568,0;3.5465,2.3157,0;2.8148,2.6824,0;.9488,-.4972,0;9.1719,-1.44,0;
Duplicates	DB00895_m1_s0_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/DB00895_m1_s0_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/DB00895_m1_s0_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/DB00895_m1_s0_p7.sdf