CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI186261_s0_p7 (100806)

Formula C₂₆H₃₀N₃O₁₁S

MW 592.6

InChIKey VMHLATRXDCVWFE-VSZFFZNSNA-M

Entry_Date 2023-11-01

Net_Charge -1

Number_Atoms 73

Number_Heavy_Atoms 41

Number_Rings 3

Number_Bonds 75

Rotat_Bonds 20

Unbranched_Chain 2

Chiral_Centers 3

ONatoms 14

HB_Donor 6

HB_Acceptor 8

OpenEye_HB_Donors 6

OpenEye_HB_Acceptors 8

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 14

Lipinski_Violations 2

XLogP3 0

XLogP -2.78

logP 0.7334

PSA 258.55

MR 148.349

ABS 0.17

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -442.39909

PM7_Total_Energy_ev -7583.90765

PM7_Electronic_Energy_ev -77156.22425

PM7_Dipole_Debye 18.52972

PM7_Point_Group C1

PM7_HOMO_Energy_ev -5.877

PM7_LUMO_Energy_ev 0.31

PM7_COSMO_Area_square_ang 481.95

PM7_COSMO_Volue_cubic_ang 673.78

PM7_Electron_Affinity_ev -0.31

PM7_Ionization_Energy_ev 5.877

PM7_Energy_Gap_ev 6.187

PM7_Global_Hardness_ev 3.0935

PM7_Global_Softness_ev 0.32325844512687896

PM7_Chemical_Potential_ev -2.7835

PM7_Electronigativity_ev 2.7835

PM7_Back_Donation_Energy_ev -0.773375

PM7_Electrophilicity_ev 1.2522825682883465

OPENEYE_Name (2~{R})-2-azaniumyl-5-[[(1~{S})-2-(carboxylatomethylamino)-1-[[(1~{R})-2-hydroxy-2-methyl-1-[(7-oxofuro[3,2-g]chromen-4-yl)oxymethyl]propyl]sulfanylmethyl]-2-oxo-ethyl]amino]-5-oxo-pentanoate

SMILES c1coc2c1c(c3c(c2)oc(=O)cc3)OCC(C(C)(C)O)SCC(C(=O)NCC(=O)[O-])NC(=O)CCC(C(=O)[O-])[NH3+]

Canonical_SMILES OC(=O)CNC(=O)[C@H](NC(=O)CC[C@H](C(=O)O)[NH3+])CS[C@@H](C(O)(C)C)COc1c2ccoc2cc2c1ccc(=O)o2

InChI 1/C26H31N3O11S/c1-26(2,37)19(11-39-23-13-3-6-22(33)40-18(13)9-17-14(23)7-8-38-17)41-12-16(24(34)28-10-21(31)32)29-20(30)5-4-15(27)25(35)36/h3,6-9,15-16,19,37H,4-5,10-12,27H2,1-2H3,(H,28,34)(H,29,30)(H,31,32)(H,35,36)/p-1/fC26H30N3O11S/h27-29H/q-1

InChI_3D 1S/C26H31N3O11S/c1-26(2,37)19(11-39-23-13-3-6-22(33)40-18(13)9-17-14(23)7-8-38-17)41-12-16(24(34)28-10-21(31)32)29-20(30)5-4-15(27)25(35)36/h3,6-9,15-16,19,37H,4-5,10-12,27H2,1-2H3,(H,28,34)(H,29,30)(H,31,32)(H,35,36)/p+1/t15-,16-,19-/m1/s1

AuxInfo 1/1/N:16,17,9,20,18,10,1,3,2,19,21,22,5,4,24,23,6,7,25,12,14,11,8,13,15,26,27,28,29,31,33,37,30,32,34,38,39,35,40,36,41/E:(1,2)(31,32)(35,36)/F:m/E:m/rA:71cCCCCCCCCCCCCCCCCCCCCCCCCCCN+NNOOOOOOOO-O-OOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;;d2s4;s2d5;d4s5;s5;d9;s10;;;;;;;s12;s14;s18;;;s13s22;s15s20;s21;s16s17s25;s24;s13s19;s12s23;d11;d12;d13;d14;d15;s3s6;s7s11;s14;s15;s26;s8s21;s22s25;s1;s2;s3;s9;s10;s16;s16;s16;s17;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s24;s25;s27;s27;s28;s29;s39;s27;/rC:4.4354,-.3289,0;2.6103,1.5028,0;5.0324,.4839,0;3.4778,-.0124,0;1.7424,-.0104,0;3.483,.9962,0;1.7427,.9968,0;2.6096,-.5114,0;.8635,-.5044,0;;.005,1.0056,0;1.1045,-5.1078,0;2.3356,-5.9752,0;1.8327,-8.5727,0;-1.9929,-4.4704,0;5.7059,-2.1488,0;6.0704,-3.5153,0;.239,-4.6068,0;2.3336,-7.7072,0;-.6265,-4.1059,0;3.474,-2.0124,0;3.3375,-4.2443,0;2.8365,-5.1097,0;-1.4919,-3.6049,0;4.3394,-2.5133,0;5.2049,-3.0143,0;-2.3574,-3.1039,0;2.8346,-6.8418,0;1.9711,-4.6088,0;-.8597,1.5079,0;1.1034,-6.1078,0;1.3356,-5.9741,0;.8327,-8.5716,0;-1.4939,-5.337,0;4.4438,1.3027,0;.8737,1.5068,0;2.3317,-9.4393,0;-2.9929,-4.4693,0;4.7039,-3.8798,0;2.6085,-1.5114,0;3.8385,-3.3788,0;4.5875,-.8052,0;2.6098,2.0028,0;5.5324,.4813,0;.8593,-1.0044,0;-.4343,-.2478,0;5.2731,-1.8983,0;6.1386,-2.3993,0;5.9563,-1.7161,0;6.3208,-3.0825,0;5.8199,-3.948,0;6.5031,-3.7657,0;.4895,-4.1741,0;-.0115,-5.0396,0;1.9009,-7.4568,0;2.7664,-7.9577,0;-.376,-3.6731,0;-.8769,-4.5386,0;3.2235,-2.4451,0;3.7244,-1.5796,0;3.7702,-4.4947,0;2.9048,-3.9938,0;3.2693,-5.3602,0;-1.2414,-3.1722,0;4.5899,-2.0806,0;-2.1069,-2.6712,0;-2.6079,-3.5367,0;3.3346,-6.8423,0;1.9716,-4.1088,0;4.9534,-4.3131,0;-2.7901,-2.8535,0;

Duplicates ChEBI186261_s0_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186250-0000186499/ChEBI186261_s0_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186250-0000186499/ChEBI186261_s0_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186250-0000186499/ChEBI186261_s0_p7.sdf

Formula	C₂₆H₃₀N₃O₁₁S
MW	592.6
InChIKey	VMHLATRXDCVWFE-VSZFFZNSNA-M
Entry_Date	2023-11-01
Net_Charge	-1
Number_Atoms	73
Number_Heavy_Atoms	41
Number_Rings	3
Number_Bonds	75
Rotat_Bonds	20
Unbranched_Chain	2
Chiral_Centers	3
ONatoms	14
HB_Donor	6
HB_Acceptor	8
OpenEye_HB_Donors	6
OpenEye_HB_Acceptors	8
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	14
Lipinski_Violations	2
XLogP3	0
XLogP	-2.78
logP	0.7334
PSA	258.55
MR	148.349
ABS	0.17
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-442.39909
PM7_Total_Energy_ev	-7583.90765
PM7_Electronic_Energy_ev	-77156.22425
PM7_Dipole_Debye	18.52972
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-5.877
PM7_LUMO_Energy_ev	0.31
PM7_COSMO_Area_square_ang	481.95
PM7_COSMO_Volue_cubic_ang	673.78
PM7_Electron_Affinity_ev	-0.31
PM7_Ionization_Energy_ev	5.877
PM7_Energy_Gap_ev	6.187
PM7_Global_Hardness_ev	3.0935
PM7_Global_Softness_ev	0.32325844512687896
PM7_Chemical_Potential_ev	-2.7835
PM7_Electronigativity_ev	2.7835
PM7_Back_Donation_Energy_ev	-0.773375
PM7_Electrophilicity_ev	1.2522825682883465
OPENEYE_Name	(2~{R})-2-azaniumyl-5-[[(1~{S})-2-(carboxylatomethylamino)-1-[[(1~{R})-2-hydroxy-2-methyl-1-[(7-oxofuro[3,2-g]chromen-4-yl)oxymethyl]propyl]sulfanylmethyl]-2-oxo-ethyl]amino]-5-oxo-pentanoate
SMILES	c1coc2c1c(c3c(c2)oc(=O)cc3)OCC(C(C)(C)O)SCC(C(=O)NCC(=O)[O-])NC(=O)CCC(C(=O)[O-])[NH3+]
Canonical_SMILES	OC(=O)CNC(=O)[C@H](NC(=O)CC[C@H](C(=O)O)[NH3+])CS[C@@H](C(O)(C)C)COc1c2ccoc2cc2c1ccc(=O)o2
InChI	1/C26H31N3O11S/c1-26(2,37)19(11-39-23-13-3-6-22(33)40-18(13)9-17-14(23)7-8-38-17)41-12-16(24(34)28-10-21(31)32)29-20(30)5-4-15(27)25(35)36/h3,6-9,15-16,19,37H,4-5,10-12,27H2,1-2H3,(H,28,34)(H,29,30)(H,31,32)(H,35,36)/p-1/fC26H30N3O11S/h27-29H/q-1
InChI_3D	1S/C26H31N3O11S/c1-26(2,37)19(11-39-23-13-3-6-22(33)40-18(13)9-17-14(23)7-8-38-17)41-12-16(24(34)28-10-21(31)32)29-20(30)5-4-15(27)25(35)36/h3,6-9,15-16,19,37H,4-5,10-12,27H2,1-2H3,(H,28,34)(H,29,30)(H,31,32)(H,35,36)/p+1/t15-,16-,19-/m1/s1
AuxInfo	1/1/N:16,17,9,20,18,10,1,3,2,19,21,22,5,4,24,23,6,7,25,12,14,11,8,13,15,26,27,28,29,31,33,37,30,32,34,38,39,35,40,36,41/E:(1,2)(31,32)(35,36)/F:m/E:m/rA:71cCCCCCCCCCCCCCCCCCCCCCCCCCCN+NNOOOOOOOO-O-OOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;;d2s4;s2d5;d4s5;s5;d9;s10;;;;;;;s12;s14;s18;;;s13s22;s15s20;s21;s16s17s25;s24;s13s19;s12s23;d11;d12;d13;d14;d15;s3s6;s7s11;s14;s15;s26;s8s21;s22s25;s1;s2;s3;s9;s10;s16;s16;s16;s17;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s24;s25;s27;s27;s28;s29;s39;s27;/rC:4.4354,-.3289,0;2.6103,1.5028,0;5.0324,.4839,0;3.4778,-.0124,0;1.7424,-.0104,0;3.483,.9962,0;1.7427,.9968,0;2.6096,-.5114,0;.8635,-.5044,0;;.005,1.0056,0;1.1045,-5.1078,0;2.3356,-5.9752,0;1.8327,-8.5727,0;-1.9929,-4.4704,0;5.7059,-2.1488,0;6.0704,-3.5153,0;.239,-4.6068,0;2.3336,-7.7072,0;-.6265,-4.1059,0;3.474,-2.0124,0;3.3375,-4.2443,0;2.8365,-5.1097,0;-1.4919,-3.6049,0;4.3394,-2.5133,0;5.2049,-3.0143,0;-2.3574,-3.1039,0;2.8346,-6.8418,0;1.9711,-4.6088,0;-.8597,1.5079,0;1.1034,-6.1078,0;1.3356,-5.9741,0;.8327,-8.5716,0;-1.4939,-5.337,0;4.4438,1.3027,0;.8737,1.5068,0;2.3317,-9.4393,0;-2.9929,-4.4693,0;4.7039,-3.8798,0;2.6085,-1.5114,0;3.8385,-3.3788,0;4.5875,-.8052,0;2.6098,2.0028,0;5.5324,.4813,0;.8593,-1.0044,0;-.4343,-.2478,0;5.2731,-1.8983,0;6.1386,-2.3993,0;5.9563,-1.7161,0;6.3208,-3.0825,0;5.8199,-3.948,0;6.5031,-3.7657,0;.4895,-4.1741,0;-.0115,-5.0396,0;1.9009,-7.4568,0;2.7664,-7.9577,0;-.376,-3.6731,0;-.8769,-4.5386,0;3.2235,-2.4451,0;3.7244,-1.5796,0;3.7702,-4.4947,0;2.9048,-3.9938,0;3.2693,-5.3602,0;-1.2414,-3.1722,0;4.5899,-2.0806,0;-2.1069,-2.6712,0;-2.6079,-3.5367,0;3.3346,-6.8423,0;1.9716,-4.1088,0;4.9534,-4.3131,0;-2.7901,-2.8535,0;
Duplicates	ChEBI186261_s0_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186250-0000186499/ChEBI186261_s0_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186250-0000186499/ChEBI186261_s0_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186250-0000186499/ChEBI186261_s0_p7.sdf