CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI190892_s0_p7 (104778)

Formula C₁₉H₂₆N₃O₉S

MW 472.49

InChIKey LPLOTUHHDCJLRU-JXZPSFBBNA-M

Entry_Date 2023-11-01

Net_Charge -1

Number_Atoms 60

Number_Heavy_Atoms 32

Number_Rings 1

Number_Bonds 60

Rotat_Bonds 21

Unbranched_Chain 2

Chiral_Centers 4

ONatoms 12

HB_Donor 8

HB_Acceptor 9

OpenEye_HB_Donors 8

OpenEye_HB_Acceptors 8

Lipinski_HB_Donors 6

Lipinski_HB_Acceptors 12

Lipinski_Violations 2

XLogP3 0

XLogP -4.8

logP -1.5376

PSA 246.43

MR 114.542

ABS 0.17

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -422.40601

PM7_Total_Energy_ev -6081.02899

PM7_Electronic_Energy_ev -53649.31274

PM7_Dipole_Debye 9.63903

PM7_Point_Group C1

PM7_HOMO_Energy_ev -6.031

PM7_LUMO_Energy_ev 1.68

PM7_COSMO_Area_square_ang 417.56

PM7_COSMO_Volue_cubic_ang 532.44

PM7_Electron_Affinity_ev -1.68

PM7_Ionization_Energy_ev 6.031

PM7_Energy_Gap_ev 7.711

PM7_Global_Hardness_ev 3.8555

PM7_Global_Softness_ev 0.25936973155232784

PM7_Chemical_Potential_ev -2.1755

PM7_Electronigativity_ev 2.1755

PM7_Back_Donation_Energy_ev -0.963875

PM7_Electrophilicity_ev 0.613772565166645

OPENEYE_Name (2~{R})-2-azaniumyl-5-[[(1~{S})-2-(carboxylatomethylamino)-1-[[(1~{R},2~{S})-2-hydroxy-1-(hydroxymethyl)-2-(2-hydroxyphenyl)ethyl]sulfanylmethyl]-2-oxo-ethyl]amino]-5-oxo-pentanoate

SMILES c1ccc(c(c1)C(C(CO)SCC(C(=O)NCC(=O)[O-])NC(=O)CCC(C(=O)[O-])[NH3+])O)O

Canonical_SMILES OC[C@H]([C@H](c1ccccc1O)O)SC[C@H](C(=O)NCC(=O)O)NC(=O)CC[C@H](C(=O)O)[NH3+]

InChI 1/C19H27N3O9S/c20-11(19(30)31)5-6-15(25)22-12(18(29)21-7-16(26)27)9-32-14(8-23)17(28)10-3-1-2-4-13(10)24/h1-4,11-12,14,17,23-24,28H,5-9,20H2,(H,21,29)(H,22,25)(H,26,27)(H,30,31)/p-1/fC19H26N3O9S/h20-22H/q-1

InChI_3D 1S/C19H27N3O9S/c20-11(19(30)31)5-6-15(25)22-12(18(29)21-7-16(26)27)9-32-14(8-23)17(28)10-3-1-2-4-13(10)24/h1-4,11-12,14,17,23-24,28H,5-9,20H2,(H,21,29)(H,22,25)(H,26,27)(H,30,31)/p+1/t11-,12-,14-,17+/m1/s1

AuxInfo 1/1/N:1,2,3,4,13,11,12,14,15,5,18,17,6,19,7,9,16,8,10,20,21,22,30,27,23,25,28,31,24,26,29,32/E:(26,27)(30,31)/F:m/E:m/rA:58cCCCCCCCCCCCCCCCCCCCN+NNOOOOOO-O-OOSHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;;;s7;s9;s11;;;s5;s8s15;s10s13;s14s16;s18;s8s12;s7s17;d7;d8;d9;d10;s6;s9;s10;s14;s16;s15s19;s1;s2;s3;s4;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s17;s18;s19;s20;s20;s21;s22;s27;s30;s31;s20;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;5.9623,.3896,0;5.3324,1.7575,0;7.0703,3.7524,0;6.5871,-2.7103,0;6.4598,-.4779,0;6.2028,3.2549,0;6.9572,-1.3454,0;3.47,2.995,0;3.5974,.7626,0;1.735,2.0001,0;4.4649,1.26,0;7.4546,-2.2129,0;2.6025,2.4976,0;7.9521,-3.0804,0;5.3353,2.7575,0;4.9623,.3925,0;6.4649,1.2541,0;6.1969,1.2549,0;7.9349,3.2498,0;5.7226,-2.2078,0;0,3.0104,0;7.0733,4.7524,0;6.5842,-3.7103,0;4.3375,3.4925,0;1.2376,2.8676,0;3.0999,1.6301,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;6.8935,-.2292,0;6.026,-.7266,0;6.4515,2.8212,0;5.9541,3.6887,0;7.3909,-1.0967,0;6.5235,-1.5941,0;3.2213,3.4288,0;3.7187,2.5613,0;3.1636,.5139,0;3.8461,.3288,0;1.9837,1.5664,0;4.2162,1.6938,0;7.8884,-1.9642,0;2.3538,2.9313,0;8.3858,-2.8317,0;7.5183,-3.3291,0;4.903,3.0087,0;4.711,-.0397,0;-.433,3.2604,0;4.339,3.9925,0;1.4888,3.2999,0;8.2008,-3.5141,0;

Duplicates ChEBI190892_s0_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190750-0000190999/ChEBI190892_s0_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190750-0000190999/ChEBI190892_s0_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190750-0000190999/ChEBI190892_s0_p7.sdf

Formula	C₁₉H₂₆N₃O₉S
MW	472.49
InChIKey	LPLOTUHHDCJLRU-JXZPSFBBNA-M
Entry_Date	2023-11-01
Net_Charge	-1
Number_Atoms	60
Number_Heavy_Atoms	32
Number_Rings	1
Number_Bonds	60
Rotat_Bonds	21
Unbranched_Chain	2
Chiral_Centers	4
ONatoms	12
HB_Donor	8
HB_Acceptor	9
OpenEye_HB_Donors	8
OpenEye_HB_Acceptors	8
Lipinski_HB_Donors	6
Lipinski_HB_Acceptors	12
Lipinski_Violations	2
XLogP3	0
XLogP	-4.8
logP	-1.5376
PSA	246.43
MR	114.542
ABS	0.17
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-422.40601
PM7_Total_Energy_ev	-6081.02899
PM7_Electronic_Energy_ev	-53649.31274
PM7_Dipole_Debye	9.63903
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-6.031
PM7_LUMO_Energy_ev	1.68
PM7_COSMO_Area_square_ang	417.56
PM7_COSMO_Volue_cubic_ang	532.44
PM7_Electron_Affinity_ev	-1.68
PM7_Ionization_Energy_ev	6.031
PM7_Energy_Gap_ev	7.711
PM7_Global_Hardness_ev	3.8555
PM7_Global_Softness_ev	0.25936973155232784
PM7_Chemical_Potential_ev	-2.1755
PM7_Electronigativity_ev	2.1755
PM7_Back_Donation_Energy_ev	-0.963875
PM7_Electrophilicity_ev	0.613772565166645
OPENEYE_Name	(2~{R})-2-azaniumyl-5-[[(1~{S})-2-(carboxylatomethylamino)-1-[[(1~{R},2~{S})-2-hydroxy-1-(hydroxymethyl)-2-(2-hydroxyphenyl)ethyl]sulfanylmethyl]-2-oxo-ethyl]amino]-5-oxo-pentanoate
SMILES	c1ccc(c(c1)C(C(CO)SCC(C(=O)NCC(=O)[O-])NC(=O)CCC(C(=O)[O-])[NH3+])O)O
Canonical_SMILES	OC[C@H]([C@H](c1ccccc1O)O)SC[C@H](C(=O)NCC(=O)O)NC(=O)CC[C@H](C(=O)O)[NH3+]
InChI	1/C19H27N3O9S/c20-11(19(30)31)5-6-15(25)22-12(18(29)21-7-16(26)27)9-32-14(8-23)17(28)10-3-1-2-4-13(10)24/h1-4,11-12,14,17,23-24,28H,5-9,20H2,(H,21,29)(H,22,25)(H,26,27)(H,30,31)/p-1/fC19H26N3O9S/h20-22H/q-1
InChI_3D	1S/C19H27N3O9S/c20-11(19(30)31)5-6-15(25)22-12(18(29)21-7-16(26)27)9-32-14(8-23)17(28)10-3-1-2-4-13(10)24/h1-4,11-12,14,17,23-24,28H,5-9,20H2,(H,21,29)(H,22,25)(H,26,27)(H,30,31)/p+1/t11-,12-,14-,17+/m1/s1
AuxInfo	1/1/N:1,2,3,4,13,11,12,14,15,5,18,17,6,19,7,9,16,8,10,20,21,22,30,27,23,25,28,31,24,26,29,32/E:(26,27)(30,31)/F:m/E:m/rA:58cCCCCCCCCCCCCCCCCCCCN+NNOOOOOO-O-OOSHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;;;s7;s9;s11;;;s5;s8s15;s10s13;s14s16;s18;s8s12;s7s17;d7;d8;d9;d10;s6;s9;s10;s14;s16;s15s19;s1;s2;s3;s4;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s17;s18;s19;s20;s20;s21;s22;s27;s30;s31;s20;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;5.9623,.3896,0;5.3324,1.7575,0;7.0703,3.7524,0;6.5871,-2.7103,0;6.4598,-.4779,0;6.2028,3.2549,0;6.9572,-1.3454,0;3.47,2.995,0;3.5974,.7626,0;1.735,2.0001,0;4.4649,1.26,0;7.4546,-2.2129,0;2.6025,2.4976,0;7.9521,-3.0804,0;5.3353,2.7575,0;4.9623,.3925,0;6.4649,1.2541,0;6.1969,1.2549,0;7.9349,3.2498,0;5.7226,-2.2078,0;0,3.0104,0;7.0733,4.7524,0;6.5842,-3.7103,0;4.3375,3.4925,0;1.2376,2.8676,0;3.0999,1.6301,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;6.8935,-.2292,0;6.026,-.7266,0;6.4515,2.8212,0;5.9541,3.6887,0;7.3909,-1.0967,0;6.5235,-1.5941,0;3.2213,3.4288,0;3.7187,2.5613,0;3.1636,.5139,0;3.8461,.3288,0;1.9837,1.5664,0;4.2162,1.6938,0;7.8884,-1.9642,0;2.3538,2.9313,0;8.3858,-2.8317,0;7.5183,-3.3291,0;4.903,3.0087,0;4.711,-.0397,0;-.433,3.2604,0;4.339,3.9925,0;1.4888,3.2999,0;8.2008,-3.5141,0;
Duplicates	ChEBI190892_s0_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190750-0000190999/ChEBI190892_s0_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190750-0000190999/ChEBI190892_s0_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190750-0000190999/ChEBI190892_s0_p7.sdf