CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI180590_s0_p7 (96392)

Formula C₁₉H₃₃N₄O₈S

MW 477.55

InChIKey MULILVLIEUHVTJ-PCKCQKIBNA-M

Entry_Date 2023-11-01

Net_Charge -1

Number_Atoms 67

Number_Heavy_Atoms 32

Number_Rings 0

Number_Bonds 66

Rotat_Bonds 21

Unbranched_Chain 4

Chiral_Centers 6

ONatoms 12

HB_Donor 7

HB_Acceptor 8

OpenEye_HB_Donors 7

OpenEye_HB_Acceptors 8

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 12

Lipinski_Violations 1

XLogP3 0

XLogP -5.74

logP -1.0367

PSA 235.07

MR 118.714

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -408.33034

PM7_Total_Energy_ev -6066.93825

PM7_Electronic_Energy_ev -55323.60601

PM7_Dipole_Debye 9.1612

PM7_Point_Group C1

PM7_HOMO_Energy_ev -5.903

PM7_LUMO_Energy_ev 1.272

PM7_COSMO_Area_square_ang 453.82

PM7_COSMO_Volue_cubic_ang 575.95

PM7_Electron_Affinity_ev -1.272

PM7_Ionization_Energy_ev 5.903

PM7_Energy_Gap_ev 7.175

PM7_Global_Hardness_ev 3.5875

PM7_Global_Softness_ev 0.2787456445993031

PM7_Chemical_Potential_ev -2.3155

PM7_Electronigativity_ev 2.3155

PM7_Back_Donation_Energy_ev -0.896875

PM7_Electrophilicity_ev 0.7472529965156794

OPENEYE_Name (3~{S})-3-azaniumyl-4-[[(1~{S},2~{R})-1-[[(1~{R})-1-[[(1~{S},2~{S})-1-carboxylato-2-hydroxy-propyl]carbamoyl]-3-methylsulfanyl-propyl]carbamoyl]-2-methyl-butyl]amino]-4-oxo-butanoate

SMILES C(=O)(C(CC(=O)[O-])[NH3+])NC(C(=O)NC(C(=O)NC(C(=O)[O-])C(C)O)CCSC)C(C)CC

Canonical_SMILES CSCC[C@H](C(=O)N[C@H](C(=O)O)[C@@H](O)C)NC(=O)[C@H]([C@@H](CC)C)NC(=O)[C@H](CC(=O)O)[NH3+]

InChI 1/C19H34N4O8S/c1-5-9(2)14(22-16(27)11(20)8-13(25)26)18(29)21-12(6-7-32-4)17(28)23-15(10(3)24)19(30)31/h9-12,14-15,24H,5-8,20H2,1-4H3,(H,21,29)(H,22,27)(H,23,28)(H,25,26)(H,30,31)/p-1/fC19H33N4O8S/h20-23H/q-1

InChI_3D 1S/C19H34N4O8S/c1-5-9(2)14(22-16(27)11(20)8-13(25)26)18(29)21-12(6-7-32-4)17(28)23-15(10(3)24)19(30)31/h9-12,14-15,24H,5-8,20H2,1-4H3,(H,21,29)(H,22,27)(H,23,28)(H,25,26)(H,30,31)/p+1/t9-,10+,11+,12-,14+,15+/m1/s1

AuxInfo 1/1/N:6,7,8,9,11,12,13,10,18,19,14,16,4,15,17,1,3,2,5,20,22,21,23,31,27,29,24,26,25,28,30,32/E:(25,26)(30,31)/F:m/E:m/rA:65cCCCCCCCCCCCCCCCCCCCN+NNNOOOOOO-O-OSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;s4;s6;;s12;s1s10;s2;s3s12;s5;s7s11s15;s8s17;s14;s1s15;s2s16;s3s17;d1;d2;d3;d4;d5;s4;s5;s19;s9s13;s6;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s15;s16;s17;s18;s19;s20;s20;s21;s22;s23;s31;s20;/rC:;-.866,2.2321,0;-2.2321,2.866,0;1.2321,-1.866,0;-4.5981,3.2321,0;2.5981,.2321,0;1.366,2.0981,0;-4.732,5.4641,0;.268,7.1962,0;.366,-1.366,0;1.7321,.7321,0;-1.232,4.5981,0;-.732,5.4641,0;-.5,-.866,0;0,1.7321,0;-1.7321,3.7321,0;-3.732,3.7321,0;.866,1.2321,0;-4.232,4.5981,0;-1.366,-.366,0;-.5,.866,0;-.866,3.2321,0;-3.2321,2.866,0;1,0,0;-1.7321,1.7321,0;-1.7321,2,0;1.2321,-2.866,0;-5.4641,3.7321,0;2.0981,-1.366,0;-4.5981,2.2321,0;-3.366,5.0981,0;-.232,6.3301,0;2.3481,-.201,0;3.0311,-.018,0;2.8481,.6651,0;.933,2.3481,0;1.799,1.8481,0;1.616,2.5311,0;-5.1651,5.2141,0;-4.299,5.7141,0;-4.982,5.8971,0;.701,6.9462,0;-.1651,7.4462,0;.518,7.6292,0;.116,-1.799,0;.616,-.933,0;1.4821,.299,0;1.9821,1.1651,0;-.799,4.3481,0;-1.6651,4.8481,0;-1.1651,5.7141,0;-.299,5.2141,0;-.75,-1.299,0;.25,2.1651,0;-2.1651,3.9821,0;-3.299,3.9821,0;.616,.799,0;-4.6651,4.3481,0;-1.616,-.799,0;-1.116,.067,0;-1,.866,0;-.433,3.4821,0;-3.4821,2.433,0;-3.366,5.5981,0;-1.799,-.116,0;

Duplicates ChEBI180590_s0_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180500-0000180749/ChEBI180590_s0_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180500-0000180749/ChEBI180590_s0_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180500-0000180749/ChEBI180590_s0_p7.sdf

Formula	C₁₉H₃₃N₄O₈S
MW	477.55
InChIKey	MULILVLIEUHVTJ-PCKCQKIBNA-M
Entry_Date	2023-11-01
Net_Charge	-1
Number_Atoms	67
Number_Heavy_Atoms	32
Number_Rings	0
Number_Bonds	66
Rotat_Bonds	21
Unbranched_Chain	4
Chiral_Centers	6
ONatoms	12
HB_Donor	7
HB_Acceptor	8
OpenEye_HB_Donors	7
OpenEye_HB_Acceptors	8
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	12
Lipinski_Violations	1
XLogP3	0
XLogP	-5.74
logP	-1.0367
PSA	235.07
MR	118.714
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-408.33034
PM7_Total_Energy_ev	-6066.93825
PM7_Electronic_Energy_ev	-55323.60601
PM7_Dipole_Debye	9.1612
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-5.903
PM7_LUMO_Energy_ev	1.272
PM7_COSMO_Area_square_ang	453.82
PM7_COSMO_Volue_cubic_ang	575.95
PM7_Electron_Affinity_ev	-1.272
PM7_Ionization_Energy_ev	5.903
PM7_Energy_Gap_ev	7.175
PM7_Global_Hardness_ev	3.5875
PM7_Global_Softness_ev	0.2787456445993031
PM7_Chemical_Potential_ev	-2.3155
PM7_Electronigativity_ev	2.3155
PM7_Back_Donation_Energy_ev	-0.896875
PM7_Electrophilicity_ev	0.7472529965156794
OPENEYE_Name	(3~{S})-3-azaniumyl-4-[[(1~{S},2~{R})-1-[[(1~{R})-1-[[(1~{S},2~{S})-1-carboxylato-2-hydroxy-propyl]carbamoyl]-3-methylsulfanyl-propyl]carbamoyl]-2-methyl-butyl]amino]-4-oxo-butanoate
SMILES	C(=O)(C(CC(=O)[O-])[NH3+])NC(C(=O)NC(C(=O)NC(C(=O)[O-])C(C)O)CCSC)C(C)CC
Canonical_SMILES	CSCC[C@H](C(=O)N[C@H](C(=O)O)[C@@H](O)C)NC(=O)[C@H]([C@@H](CC)C)NC(=O)[C@H](CC(=O)O)[NH3+]
InChI	1/C19H34N4O8S/c1-5-9(2)14(22-16(27)11(20)8-13(25)26)18(29)21-12(6-7-32-4)17(28)23-15(10(3)24)19(30)31/h9-12,14-15,24H,5-8,20H2,1-4H3,(H,21,29)(H,22,27)(H,23,28)(H,25,26)(H,30,31)/p-1/fC19H33N4O8S/h20-23H/q-1
InChI_3D	1S/C19H34N4O8S/c1-5-9(2)14(22-16(27)11(20)8-13(25)26)18(29)21-12(6-7-32-4)17(28)23-15(10(3)24)19(30)31/h9-12,14-15,24H,5-8,20H2,1-4H3,(H,21,29)(H,22,27)(H,23,28)(H,25,26)(H,30,31)/p+1/t9-,10+,11+,12-,14+,15+/m1/s1
AuxInfo	1/1/N:6,7,8,9,11,12,13,10,18,19,14,16,4,15,17,1,3,2,5,20,22,21,23,31,27,29,24,26,25,28,30,32/E:(25,26)(30,31)/F:m/E:m/rA:65cCCCCCCCCCCCCCCCCCCCN+NNNOOOOOO-O-OSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;s4;s6;;s12;s1s10;s2;s3s12;s5;s7s11s15;s8s17;s14;s1s15;s2s16;s3s17;d1;d2;d3;d4;d5;s4;s5;s19;s9s13;s6;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s15;s16;s17;s18;s19;s20;s20;s21;s22;s23;s31;s20;/rC:;-.866,2.2321,0;-2.2321,2.866,0;1.2321,-1.866,0;-4.5981,3.2321,0;2.5981,.2321,0;1.366,2.0981,0;-4.732,5.4641,0;.268,7.1962,0;.366,-1.366,0;1.7321,.7321,0;-1.232,4.5981,0;-.732,5.4641,0;-.5,-.866,0;0,1.7321,0;-1.7321,3.7321,0;-3.732,3.7321,0;.866,1.2321,0;-4.232,4.5981,0;-1.366,-.366,0;-.5,.866,0;-.866,3.2321,0;-3.2321,2.866,0;1,0,0;-1.7321,1.7321,0;-1.7321,2,0;1.2321,-2.866,0;-5.4641,3.7321,0;2.0981,-1.366,0;-4.5981,2.2321,0;-3.366,5.0981,0;-.232,6.3301,0;2.3481,-.201,0;3.0311,-.018,0;2.8481,.6651,0;.933,2.3481,0;1.799,1.8481,0;1.616,2.5311,0;-5.1651,5.2141,0;-4.299,5.7141,0;-4.982,5.8971,0;.701,6.9462,0;-.1651,7.4462,0;.518,7.6292,0;.116,-1.799,0;.616,-.933,0;1.4821,.299,0;1.9821,1.1651,0;-.799,4.3481,0;-1.6651,4.8481,0;-1.1651,5.7141,0;-.299,5.2141,0;-.75,-1.299,0;.25,2.1651,0;-2.1651,3.9821,0;-3.299,3.9821,0;.616,.799,0;-4.6651,4.3481,0;-1.616,-.799,0;-1.116,.067,0;-1,.866,0;-.433,3.4821,0;-3.4821,2.433,0;-3.366,5.5981,0;-1.799,-.116,0;
Duplicates	ChEBI180590_s0_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180500-0000180749/ChEBI180590_s0_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180500-0000180749/ChEBI180590_s0_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180500-0000180749/ChEBI180590_s0_p7.sdf