CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI185490_s0_p7 (100120)

Formula C₂₅H₃₂N₃O₁₀S

MW 566.6

InChIKey WPORXGJRUGXCEW-PLPSKTFXNA-M

Entry_Date 2023-11-01

Net_Charge -1

Number_Atoms 73

Number_Heavy_Atoms 39

Number_Rings 2

Number_Bonds 74

Rotat_Bonds 20

Unbranched_Chain 2

Chiral_Centers 3

ONatoms 13

HB_Donor 6

HB_Acceptor 8

OpenEye_HB_Donors 6

OpenEye_HB_Acceptors 8

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 13

Lipinski_Violations 2

XLogP3 0

XLogP -2.76

logP 0.1595

PSA 245.41

MR 143.543

ABS 0.17

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -437.058

PM7_Total_Energy_ev -7193.75897

PM7_Electronic_Energy_ev -71515.2279

PM7_Dipole_Debye 22.09045

PM7_Point_Group C1

PM7_HOMO_Energy_ev -5.733

PM7_LUMO_Energy_ev 0.456

PM7_COSMO_Area_square_ang 482.12

PM7_COSMO_Volue_cubic_ang 662.8

PM7_Electron_Affinity_ev -0.456

PM7_Ionization_Energy_ev 5.733

PM7_Energy_Gap_ev 6.189

PM7_Global_Hardness_ev 3.0945

PM7_Global_Softness_ev 0.3231539828728389

PM7_Chemical_Potential_ev -2.6385

PM7_Electronigativity_ev 2.6385

PM7_Back_Donation_Energy_ev -0.773625

PM7_Electrophilicity_ev 1.1248476732913233

OPENEYE_Name (2~{R})-2-azaniumyl-5-[[(1~{S})-2-(carboxylatomethylamino)-1-[[(2~{S})-2-hydroxy-3-(7-methoxy-2-oxo-chromen-8-yl)-1,1-dimethyl-propyl]sulfanylmethyl]-2-oxo-ethyl]amino]-5-oxo-pentanoate

SMILES c1cc(c(c2c1ccc(=O)o2)CC(C(C)(C)SCC(C(=O)NCC(=O)[O-])NC(=O)CCC(C(=O)[O-])[NH3+])O)OC

Canonical_SMILES COc1ccc2c(c1C[C@@H](C(SC[C@H](C(=O)NCC(=O)O)NC(=O)CC[C@H](C(=O)O)[NH3+])(C)C)O)oc(=O)cc2

InChI 1/C25H33N3O10S/c1-25(2,18(29)10-14-17(37-3)7-4-13-5-9-21(33)38-22(13)14)39-12-16(23(34)27-11-20(31)32)28-19(30)8-6-15(26)24(35)36/h4-5,7,9,15-16,18,29H,6,8,10-12,26H2,1-3H3,(H,27,34)(H,28,30)(H,31,32)(H,35,36)/p-1/fC25H32N3O10S/h26-28H/q-1

InChI_3D 1S/C25H33N3O10S/c1-25(2,18(29)10-14-17(37-3)7-4-13-5-9-21(33)38-22(13)14)39-12-16(23(34)27-11-20(31)32)28-19(30)8-6-15(26)24(35)36/h4-5,7,9,15-16,18,29H,6,8,10-12,26H2,1-3H3,(H,27,34)(H,28,30)(H,31,32)(H,35,36)/p+1/t15-,16-,18+/m1/s1

AuxInfo 1/1/N:14,15,16,1,7,20,2,18,8,17,19,21,3,4,23,22,6,24,10,12,9,5,11,13,25,26,27,28,37,30,32,35,29,31,33,36,38,34,39/E:(1,2)(31,32)(35,36)/F:m/E:m/rA:71cCCCCCCCCCCCCCCCCCCCCCCCCCN+NNOOOOOOO-O-OOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;d3s4;s2d4;s3;d7;s8;;;;;;;;s4;s10;s12;s18;;s11s21;s13s20;s17;s14s15s24;s23;s11s19;s10s22;d9;d10;d11;d12;d13;s5s9;s12;s13;s24;s6s16;s21s25;s1;s2;s7;s8;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s23;s24;s26;s26;s27;s28;s37;s26;/rC:.868,-.4978,0;;1.736,-.0012,0;.868,1.5138,0;1.7374,1.0057,0;0,1.0057,0;2.6026,-.5032,0;3.4761,-.0036,0;3.4774,1.0034,0;4.3669,4.649,0;2.8662,6.5145,0;1.9993,9.0142,0;7.3672,3.6501,0;-.1331,4.5134,0;.8666,5.5138,0;-1.732,1.0005,0;.8676,2.5138,0;5.3669,4.6494,0;1.9997,8.0142,0;6.3669,4.6497,0;2.8669,4.5145,0;2.8666,5.5145,0;7.3669,4.6501,0;.8673,3.5138,0;.8669,4.5138,0;8.3669,4.6504,0;2,7.0142,0;3.8666,5.5149,0;4.3446,1.5014,0;3.8672,3.7828,0;3.7321,7.0148,0;2.8652,9.5145,0;6.5014,3.1498,0;2.6052,1.5109,0;1.1331,9.5139,0;8.2334,3.1504,0;1.8673,3.5142,0;-.8675,1.5031,0;1.8669,4.5142,0;.8677,-.9978,0;-.4327,-.2506,0;2.6012,-1.0032,0;3.9084,-.2548,0;-.1329,4.0134,0;-.1332,5.0134,0;-.6331,4.5133,0;.3666,5.5136,0;1.3666,5.514,0;.8664,6.0138,0;-1.4807,.5682,0;-1.9833,1.4328,0;-2.1643,.7492,0;1.3676,2.514,0;.3676,2.5136,0;5.3667,5.1494,0;5.3671,4.1494,0;2.4997,8.0144,0;1.4997,8.014,0;6.3667,5.1497,0;6.3671,4.1497,0;2.8671,4.0145,0;3.3669,4.5147,0;2.3666,5.5143,0;7.3667,5.1501,0;.3673,3.5136,0;8.3667,5.1504,0;8.3671,4.1504,0;1.5671,6.764,0;4.1164,5.948,0;2.1174,3.0812,0;8.8669,4.6506,0;

Duplicates ChEBI185490_s0_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185250-0000185499/ChEBI185490_s0_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185250-0000185499/ChEBI185490_s0_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185250-0000185499/ChEBI185490_s0_p7.sdf

Formula	C₂₅H₃₂N₃O₁₀S
MW	566.6
InChIKey	WPORXGJRUGXCEW-PLPSKTFXNA-M
Entry_Date	2023-11-01
Net_Charge	-1
Number_Atoms	73
Number_Heavy_Atoms	39
Number_Rings	2
Number_Bonds	74
Rotat_Bonds	20
Unbranched_Chain	2
Chiral_Centers	3
ONatoms	13
HB_Donor	6
HB_Acceptor	8
OpenEye_HB_Donors	6
OpenEye_HB_Acceptors	8
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	13
Lipinski_Violations	2
XLogP3	0
XLogP	-2.76
logP	0.1595
PSA	245.41
MR	143.543
ABS	0.17
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-437.058
PM7_Total_Energy_ev	-7193.75897
PM7_Electronic_Energy_ev	-71515.2279
PM7_Dipole_Debye	22.09045
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-5.733
PM7_LUMO_Energy_ev	0.456
PM7_COSMO_Area_square_ang	482.12
PM7_COSMO_Volue_cubic_ang	662.8
PM7_Electron_Affinity_ev	-0.456
PM7_Ionization_Energy_ev	5.733
PM7_Energy_Gap_ev	6.189
PM7_Global_Hardness_ev	3.0945
PM7_Global_Softness_ev	0.3231539828728389
PM7_Chemical_Potential_ev	-2.6385
PM7_Electronigativity_ev	2.6385
PM7_Back_Donation_Energy_ev	-0.773625
PM7_Electrophilicity_ev	1.1248476732913233
OPENEYE_Name	(2~{R})-2-azaniumyl-5-[[(1~{S})-2-(carboxylatomethylamino)-1-[[(2~{S})-2-hydroxy-3-(7-methoxy-2-oxo-chromen-8-yl)-1,1-dimethyl-propyl]sulfanylmethyl]-2-oxo-ethyl]amino]-5-oxo-pentanoate
SMILES	c1cc(c(c2c1ccc(=O)o2)CC(C(C)(C)SCC(C(=O)NCC(=O)[O-])NC(=O)CCC(C(=O)[O-])[NH3+])O)OC
Canonical_SMILES	COc1ccc2c(c1C[C@@H](C(SC[C@H](C(=O)NCC(=O)O)NC(=O)CC[C@H](C(=O)O)[NH3+])(C)C)O)oc(=O)cc2
InChI	1/C25H33N3O10S/c1-25(2,18(29)10-14-17(37-3)7-4-13-5-9-21(33)38-22(13)14)39-12-16(23(34)27-11-20(31)32)28-19(30)8-6-15(26)24(35)36/h4-5,7,9,15-16,18,29H,6,8,10-12,26H2,1-3H3,(H,27,34)(H,28,30)(H,31,32)(H,35,36)/p-1/fC25H32N3O10S/h26-28H/q-1
InChI_3D	1S/C25H33N3O10S/c1-25(2,18(29)10-14-17(37-3)7-4-13-5-9-21(33)38-22(13)14)39-12-16(23(34)27-11-20(31)32)28-19(30)8-6-15(26)24(35)36/h4-5,7,9,15-16,18,29H,6,8,10-12,26H2,1-3H3,(H,27,34)(H,28,30)(H,31,32)(H,35,36)/p+1/t15-,16-,18+/m1/s1
AuxInfo	1/1/N:14,15,16,1,7,20,2,18,8,17,19,21,3,4,23,22,6,24,10,12,9,5,11,13,25,26,27,28,37,30,32,35,29,31,33,36,38,34,39/E:(1,2)(31,32)(35,36)/F:m/E:m/rA:71cCCCCCCCCCCCCCCCCCCCCCCCCCN+NNOOOOOOO-O-OOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;d3s4;s2d4;s3;d7;s8;;;;;;;;s4;s10;s12;s18;;s11s21;s13s20;s17;s14s15s24;s23;s11s19;s10s22;d9;d10;d11;d12;d13;s5s9;s12;s13;s24;s6s16;s21s25;s1;s2;s7;s8;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s23;s24;s26;s26;s27;s28;s37;s26;/rC:.868,-.4978,0;;1.736,-.0012,0;.868,1.5138,0;1.7374,1.0057,0;0,1.0057,0;2.6026,-.5032,0;3.4761,-.0036,0;3.4774,1.0034,0;4.3669,4.649,0;2.8662,6.5145,0;1.9993,9.0142,0;7.3672,3.6501,0;-.1331,4.5134,0;.8666,5.5138,0;-1.732,1.0005,0;.8676,2.5138,0;5.3669,4.6494,0;1.9997,8.0142,0;6.3669,4.6497,0;2.8669,4.5145,0;2.8666,5.5145,0;7.3669,4.6501,0;.8673,3.5138,0;.8669,4.5138,0;8.3669,4.6504,0;2,7.0142,0;3.8666,5.5149,0;4.3446,1.5014,0;3.8672,3.7828,0;3.7321,7.0148,0;2.8652,9.5145,0;6.5014,3.1498,0;2.6052,1.5109,0;1.1331,9.5139,0;8.2334,3.1504,0;1.8673,3.5142,0;-.8675,1.5031,0;1.8669,4.5142,0;.8677,-.9978,0;-.4327,-.2506,0;2.6012,-1.0032,0;3.9084,-.2548,0;-.1329,4.0134,0;-.1332,5.0134,0;-.6331,4.5133,0;.3666,5.5136,0;1.3666,5.514,0;.8664,6.0138,0;-1.4807,.5682,0;-1.9833,1.4328,0;-2.1643,.7492,0;1.3676,2.514,0;.3676,2.5136,0;5.3667,5.1494,0;5.3671,4.1494,0;2.4997,8.0144,0;1.4997,8.014,0;6.3667,5.1497,0;6.3671,4.1497,0;2.8671,4.0145,0;3.3669,4.5147,0;2.3666,5.5143,0;7.3667,5.1501,0;.3673,3.5136,0;8.3667,5.1504,0;8.3671,4.1504,0;1.5671,6.764,0;4.1164,5.948,0;2.1174,3.0812,0;8.8669,4.6506,0;
Duplicates	ChEBI185490_s0_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185250-0000185499/ChEBI185490_s0_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185250-0000185499/ChEBI185490_s0_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185250-0000185499/ChEBI185490_s0_p7.sdf