CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI183109_s0_p7 (97967)

Formula C₁₉H₃₂N₃O₈S

MW 462.54

InChIKey NOKRNJLENDLSKM-GDOFQAQANA-M

Entry_Date 2023-11-01

Net_Charge -1

Number_Atoms 65

Number_Heavy_Atoms 31

Number_Rings 0

Number_Bonds 64

Rotat_Bonds 23

Unbranched_Chain 5

Chiral_Centers 4

ONatoms 11

HB_Donor 6

HB_Acceptor 8

OpenEye_HB_Donors 6

OpenEye_HB_Acceptors 8

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 11

Lipinski_Violations 1

XLogP3 0

XLogP -2.98

logP -0.4389

PSA 223.04

MR 115.912

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -415.06259

PM7_Total_Energy_ev -5867.31063

PM7_Electronic_Energy_ev -52829.3967

PM7_Dipole_Debye 10.36501

PM7_Point_Group C1

PM7_HOMO_Energy_ev -6.255

PM7_LUMO_Energy_ev 1.385

PM7_COSMO_Area_square_ang 429.5

PM7_COSMO_Volue_cubic_ang 552.85

PM7_Electron_Affinity_ev -1.385

PM7_Ionization_Energy_ev 6.255

PM7_Energy_Gap_ev 7.64

PM7_Global_Hardness_ev 3.82

PM7_Global_Softness_ev 0.2617801047120419

PM7_Chemical_Potential_ev -2.435

PM7_Electronigativity_ev 2.435

PM7_Back_Donation_Energy_ev -0.955

PM7_Electrophilicity_ev 0.7760765706806283

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

SMILES C(=O)CC(C(CCCCC)O)SCC(C(=O)NCC(=O)[O-])NC(=O)CCC(C(=O)[O-])[NH3+]

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

InChI 1/C19H33N3O8S/c1-2-3-4-5-14(24)15(8-9-23)31-11-13(18(28)21-10-17(26)27)22-16(25)7-6-12(20)19(29)30/h9,12-15,24H,2-8,10-11,20H2,1H3,(H,21,28)(H,22,25)(H,26,27)(H,29,30)/p-1/fC19H32N3O8S/h20-22H/q-1

InChI_3D 1S/C19H33N3O8S/c1-2-3-4-5-14(24)15(8-9-23)31-11-13(18(28)21-10-17(26)27)22-16(25)7-6-12(20)19(29)30/h9,12-15,24H,2-8,10-11,20H2,1H3,(H,21,28)(H,22,25)(H,26,27)(H,29,30)/p+1/t12-,13-,14+,15-/m1/s1

AuxInfo 1/1/N:6,10,12,13,14,11,8,7,1,9,15,17,16,18,19,2,4,3,5,20,21,22,23,30,24,26,28,25,27,29,31/E:(26,27)(29,30)/F:m/E:m/rA:63cCCCCCCCCCCCCCCCCCCCN+NNOOOOOO-O-OSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s1;s2;s4;s6;s8;s10;s12;s13;;s3s15;s5s11;s14;s7s18;s17;s3s9;s2s16;d1;d2;d3;d4;d5;s4;s5;s18;s15s19;s1;s6;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s17;s18;s19;s20;s20;s21;s22;s30;s20;/rC:;.0981,-4.0981,0;2.4641,-3.7321,0;5.0622,-4.2321,0;-.5359,-7.1962,0;-4,-6.9282,0;-.5,-.866,0;-.4019,-4.9641,0;4.1962,-3.7321,0;-3.5,-6.0622,0;-.9019,-5.8301,0;-3,-5.1962,0;-2.5,-4.3301,0;-2,-3.4641,0;.7321,-2.7321,0;1.5981,-3.2321,0;-1.4019,-6.6962,0;-1.5,-2.5981,0;-1,-1.7321,0;-1.9019,-7.5622,0;3.3301,-3.2321,0;1.0981,-4.0981,0;1,0,0;-.4019,-3.2321,0;2.4641,-4.7321,0;5.0622,-5.2321,0;.3301,-6.6962,0;5.9282,-3.7321,0;-.5359,-8.1962,0;-2.366,-2.0981,0;-.134,-2.2321,0;-.25,.433,0;-3.567,-7.1782,0;-4.433,-6.6782,0;-4.25,-7.3612,0;-.067,-1.116,0;-.933,-.616,0;-.8349,-4.7141,0;.0311,-5.2141,0;3.9462,-4.1651,0;4.4462,-3.299,0;-3.933,-5.8122,0;-3.067,-6.3122,0;-1.3349,-5.5801,0;-.4689,-6.0801,0;-3.433,-4.9462,0;-2.567,-5.4462,0;-2.933,-4.0801,0;-2.067,-4.5801,0;-2.433,-3.2141,0;-1.567,-3.7141,0;.4821,-3.1651,0;.9821,-2.299,0;1.8481,-2.799,0;-1.8349,-6.4462,0;-1.067,-2.8481,0;-1.433,-1.4821,0;-2.3349,-7.3122,0;-1.4689,-7.8122,0;3.3301,-2.7321,0;1.3481,-4.5311,0;-2.799,-2.3481,0;-2.1519,-7.9952,0;

Duplicates ChEBI183109_s0_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183000-0000183249/ChEBI183109_s0_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183000-0000183249/ChEBI183109_s0_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183000-0000183249/ChEBI183109_s0_p7.sdf

Formula	C₁₉H₃₂N₃O₈S
MW	462.54
InChIKey	NOKRNJLENDLSKM-GDOFQAQANA-M
Entry_Date	2023-11-01
Net_Charge	-1
Number_Atoms	65
Number_Heavy_Atoms	31
Number_Rings	0
Number_Bonds	64
Rotat_Bonds	23
Unbranched_Chain	5
Chiral_Centers	4
ONatoms	11
HB_Donor	6
HB_Acceptor	8
OpenEye_HB_Donors	6
OpenEye_HB_Acceptors	8
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	11
Lipinski_Violations	1
XLogP3	0
XLogP	-2.98
logP	-0.4389
PSA	223.04
MR	115.912
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-415.06259
PM7_Total_Energy_ev	-5867.31063
PM7_Electronic_Energy_ev	-52829.3967
PM7_Dipole_Debye	10.36501
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-6.255
PM7_LUMO_Energy_ev	1.385
PM7_COSMO_Area_square_ang	429.5
PM7_COSMO_Volue_cubic_ang	552.85
PM7_Electron_Affinity_ev	-1.385
PM7_Ionization_Energy_ev	6.255
PM7_Energy_Gap_ev	7.64
PM7_Global_Hardness_ev	3.82
PM7_Global_Softness_ev	0.2617801047120419
PM7_Chemical_Potential_ev	-2.435
PM7_Electronigativity_ev	2.435
PM7_Back_Donation_Energy_ev	-0.955
PM7_Electrophilicity_ev	0.7760765706806283
OPENEYE_Name	(2~{R})-2-azaniumyl-5-[[(1~{S})-2-(carboxylatomethylamino)-1-[[(1~{R},2~{S})-2-hydroxy-1-(2-oxoethyl)heptyl]sulfanylmethyl]-2-oxo-ethyl]amino]-5-oxo-pentanoate
SMILES	C(=O)CC(C(CCCCC)O)SCC(C(=O)NCC(=O)[O-])NC(=O)CCC(C(=O)[O-])[NH3+]
Canonical_SMILES	CCCCC[C@@H]([C@H](SC[C@H](C(=O)NCC(=O)O)NC(=O)CC[C@H](C(=O)O)[NH3+])CC=O)O
InChI	1/C19H33N3O8S/c1-2-3-4-5-14(24)15(8-9-23)31-11-13(18(28)21-10-17(26)27)22-16(25)7-6-12(20)19(29)30/h9,12-15,24H,2-8,10-11,20H2,1H3,(H,21,28)(H,22,25)(H,26,27)(H,29,30)/p-1/fC19H32N3O8S/h20-22H/q-1
InChI_3D	1S/C19H33N3O8S/c1-2-3-4-5-14(24)15(8-9-23)31-11-13(18(28)21-10-17(26)27)22-16(25)7-6-12(20)19(29)30/h9,12-15,24H,2-8,10-11,20H2,1H3,(H,21,28)(H,22,25)(H,26,27)(H,29,30)/p+1/t12-,13-,14+,15-/m1/s1
AuxInfo	1/1/N:6,10,12,13,14,11,8,7,1,9,15,17,16,18,19,2,4,3,5,20,21,22,23,30,24,26,28,25,27,29,31/E:(26,27)(29,30)/F:m/E:m/rA:63cCCCCCCCCCCCCCCCCCCCN+NNOOOOOO-O-OSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s1;s2;s4;s6;s8;s10;s12;s13;;s3s15;s5s11;s14;s7s18;s17;s3s9;s2s16;d1;d2;d3;d4;d5;s4;s5;s18;s15s19;s1;s6;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s17;s18;s19;s20;s20;s21;s22;s30;s20;/rC:;.0981,-4.0981,0;2.4641,-3.7321,0;5.0622,-4.2321,0;-.5359,-7.1962,0;-4,-6.9282,0;-.5,-.866,0;-.4019,-4.9641,0;4.1962,-3.7321,0;-3.5,-6.0622,0;-.9019,-5.8301,0;-3,-5.1962,0;-2.5,-4.3301,0;-2,-3.4641,0;.7321,-2.7321,0;1.5981,-3.2321,0;-1.4019,-6.6962,0;-1.5,-2.5981,0;-1,-1.7321,0;-1.9019,-7.5622,0;3.3301,-3.2321,0;1.0981,-4.0981,0;1,0,0;-.4019,-3.2321,0;2.4641,-4.7321,0;5.0622,-5.2321,0;.3301,-6.6962,0;5.9282,-3.7321,0;-.5359,-8.1962,0;-2.366,-2.0981,0;-.134,-2.2321,0;-.25,.433,0;-3.567,-7.1782,0;-4.433,-6.6782,0;-4.25,-7.3612,0;-.067,-1.116,0;-.933,-.616,0;-.8349,-4.7141,0;.0311,-5.2141,0;3.9462,-4.1651,0;4.4462,-3.299,0;-3.933,-5.8122,0;-3.067,-6.3122,0;-1.3349,-5.5801,0;-.4689,-6.0801,0;-3.433,-4.9462,0;-2.567,-5.4462,0;-2.933,-4.0801,0;-2.067,-4.5801,0;-2.433,-3.2141,0;-1.567,-3.7141,0;.4821,-3.1651,0;.9821,-2.299,0;1.8481,-2.799,0;-1.8349,-6.4462,0;-1.067,-2.8481,0;-1.433,-1.4821,0;-2.3349,-7.3122,0;-1.4689,-7.8122,0;3.3301,-2.7321,0;1.3481,-4.5311,0;-2.799,-2.3481,0;-2.1519,-7.9952,0;
Duplicates	ChEBI183109_s0_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183000-0000183249/ChEBI183109_s0_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183000-0000183249/ChEBI183109_s0_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183000-0000183249/ChEBI183109_s0_p7.sdf