CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI180590_s0_p0 (96391)

Formula C₁₉H₃₄N₄O₈S

MW 478.56

InChIKey MULILVLIEUHVTJ-PNTTVUPDNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 66

Number_Heavy_Atoms 32

Number_Rings 0

Number_Bonds 65

Rotat_Bonds 21

Unbranched_Chain 4

Chiral_Centers 6

ONatoms 12

HB_Donor 7

HB_Acceptor 8

OpenEye_HB_Donors 8

OpenEye_HB_Acceptors 7

Lipinski_HB_Donors 7

Lipinski_HB_Acceptors 12

Lipinski_Violations 2

XLogP3 0

XLogP -6.48

logP 0.3804

PSA 233.45

MR 117.456

ABS 0.17

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -385.80318

PM7_Total_Energy_ev -6079.44076

PM7_Electronic_Energy_ev -55679.82295

PM7_Dipole_Debye 7.20202

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.594

PM7_LUMO_Energy_ev 0.078

PM7_COSMO_Area_square_ang 462

PM7_COSMO_Volue_cubic_ang 583.95

PM7_Electron_Affinity_ev -0.078

PM7_Ionization_Energy_ev 8.594

PM7_Energy_Gap_ev 8.672

PM7_Global_Hardness_ev 4.336

PM7_Global_Softness_ev 0.23062730627306274

PM7_Chemical_Potential_ev -4.258

PM7_Electronigativity_ev 4.258

PM7_Back_Donation_Energy_ev -1.084

PM7_Electrophilicity_ev 2.0907015682656827

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

SMILES C(=O)(C(CC(=O)O)N)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)N

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)/f/h21-23,25,30H

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)/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:6,7,8,9,11,12,13,10,18,19,14,16,4,15,17,1,3,2,5,20,22,21,23,31,29,27,24,26,25,30,28,32/rA:66cCCCCCCCCCCCCCCCCCCCNNNNOOOOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s29;s30;s31;/rC:;-.866,2.2321,0;-1.232,4.5981,0;-1.5,-2.5981,0;-2.0981,6.8301,0;2.5981,.2321,0;1.366,2.0981,0;-.232,8.0622,0;-5.1962,5.7321,0;-1,-1.7321,0;1.7321,.7321,0;-2.5981,4.2321,0;-3.4641,4.7321,0;-.5,-.866,0;0,1.7321,0;-1.7321,3.7321,0;-1.232,6.3301,0;.866,1.2321,0;-.732,7.1962,0;.366,-1.366,0;-.5,.866,0;-.866,3.2321,0;-1.732,5.4641,0;1,0,0;-1.7321,1.7321,0;-.232,4.5981,0;-2.5,-2.5981,0;-2.0981,7.8301,0;-1,-3.4641,0;-2.9641,6.3301,0;.134,6.6962,0;-4.3301,5.2321,0;2.3481,-.201,0;2.8481,.6651,0;3.0311,-.018,0;.933,2.3481,0;1.799,1.8481,0;1.616,2.5311,0;.201,7.8122,0;-.6651,8.3122,0;.018,8.4952,0;-4.9462,6.1651,0;-5.4462,5.299,0;-5.6292,5.9821,0;-1.433,-1.4821,0;-.567,-1.9821,0;1.4821,.299,0;1.9821,1.1651,0;-2.3481,4.6651,0;-2.8481,3.799,0;-3.7141,4.299,0;-3.2141,5.1651,0;-.933,-.616,0;.25,2.1651,0;-1.9821,3.299,0;-.799,6.0801,0;.616,.799,0;-1.1651,7.4462,0;.799,-1.116,0;.366,-1.866,0;-1,.866,0;-.433,3.4821,0;-2.232,5.4641,0;-1.25,-3.8971,0;-3.3971,6.5801,0;.567,6.9462,0;

Duplicates ChEBI180590_s0_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180500-0000180749/ChEBI180590_s0_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180500-0000180749/ChEBI180590_s0_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180500-0000180749/ChEBI180590_s0_p0.sdf

Formula	C₁₉H₃₄N₄O₈S
MW	478.56
InChIKey	MULILVLIEUHVTJ-PNTTVUPDNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	66
Number_Heavy_Atoms	32
Number_Rings	0
Number_Bonds	65
Rotat_Bonds	21
Unbranched_Chain	4
Chiral_Centers	6
ONatoms	12
HB_Donor	7
HB_Acceptor	8
OpenEye_HB_Donors	8
OpenEye_HB_Acceptors	7
Lipinski_HB_Donors	7
Lipinski_HB_Acceptors	12
Lipinski_Violations	2
XLogP3	0
XLogP	-6.48
logP	0.3804
PSA	233.45
MR	117.456
ABS	0.17
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-385.80318
PM7_Total_Energy_ev	-6079.44076
PM7_Electronic_Energy_ev	-55679.82295
PM7_Dipole_Debye	7.20202
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.594
PM7_LUMO_Energy_ev	0.078
PM7_COSMO_Area_square_ang	462
PM7_COSMO_Volue_cubic_ang	583.95
PM7_Electron_Affinity_ev	-0.078
PM7_Ionization_Energy_ev	8.594
PM7_Energy_Gap_ev	8.672
PM7_Global_Hardness_ev	4.336
PM7_Global_Softness_ev	0.23062730627306274
PM7_Chemical_Potential_ev	-4.258
PM7_Electronigativity_ev	4.258
PM7_Back_Donation_Energy_ev	-1.084
PM7_Electrophilicity_ev	2.0907015682656827
OPENEYE_Name	(3~{S})-3-amino-4-[[(1~{S},2~{R})-1-[[(1~{R})-1-[[(1~{S},2~{S})-1-carboxy-2-hydroxy-propyl]carbamoyl]-3-methylsulfanyl-propyl]carbamoyl]-2-methyl-butyl]amino]-4-oxo-butanoic acid
SMILES	C(=O)(C(CC(=O)O)N)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)N
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)/f/h21-23,25,30H
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)/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:6,7,8,9,11,12,13,10,18,19,14,16,4,15,17,1,3,2,5,20,22,21,23,31,29,27,24,26,25,30,28,32/rA:66cCCCCCCCCCCCCCCCCCCCNNNNOOOOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s29;s30;s31;/rC:;-.866,2.2321,0;-1.232,4.5981,0;-1.5,-2.5981,0;-2.0981,6.8301,0;2.5981,.2321,0;1.366,2.0981,0;-.232,8.0622,0;-5.1962,5.7321,0;-1,-1.7321,0;1.7321,.7321,0;-2.5981,4.2321,0;-3.4641,4.7321,0;-.5,-.866,0;0,1.7321,0;-1.7321,3.7321,0;-1.232,6.3301,0;.866,1.2321,0;-.732,7.1962,0;.366,-1.366,0;-.5,.866,0;-.866,3.2321,0;-1.732,5.4641,0;1,0,0;-1.7321,1.7321,0;-.232,4.5981,0;-2.5,-2.5981,0;-2.0981,7.8301,0;-1,-3.4641,0;-2.9641,6.3301,0;.134,6.6962,0;-4.3301,5.2321,0;2.3481,-.201,0;2.8481,.6651,0;3.0311,-.018,0;.933,2.3481,0;1.799,1.8481,0;1.616,2.5311,0;.201,7.8122,0;-.6651,8.3122,0;.018,8.4952,0;-4.9462,6.1651,0;-5.4462,5.299,0;-5.6292,5.9821,0;-1.433,-1.4821,0;-.567,-1.9821,0;1.4821,.299,0;1.9821,1.1651,0;-2.3481,4.6651,0;-2.8481,3.799,0;-3.7141,4.299,0;-3.2141,5.1651,0;-.933,-.616,0;.25,2.1651,0;-1.9821,3.299,0;-.799,6.0801,0;.616,.799,0;-1.1651,7.4462,0;.799,-1.116,0;.366,-1.866,0;-1,.866,0;-.433,3.4821,0;-2.232,5.4641,0;-1.25,-3.8971,0;-3.3971,6.5801,0;.567,6.9462,0;
Duplicates	ChEBI180590_s0_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180500-0000180749/ChEBI180590_s0_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180500-0000180749/ChEBI180590_s0_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180500-0000180749/ChEBI180590_s0_p0.sdf