CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI190848_s0_p0 (104732)

Formula C₂₀H₂₉N₃O₈S

MW 471.52

InChIKey ZXSAZPHZWHOEFQ-BWFYOYSPNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 61

Number_Heavy_Atoms 32

Number_Rings 1

Number_Bonds 61

Rotat_Bonds 20

Unbranched_Chain 2

Chiral_Centers 4

ONatoms 11

HB_Donor 7

HB_Acceptor 8

OpenEye_HB_Donors 8

OpenEye_HB_Acceptors 7

Lipinski_HB_Donors 7

Lipinski_HB_Acceptors 11

Lipinski_Violations 2

XLogP3 0

XLogP -4.94

logP 0.564

PSA 224.58

MR 116.106

ABS 0.17

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -333.17161

PM7_Total_Energy_ev -5947.10503

PM7_Electronic_Energy_ev -52010.98358

PM7_Dipole_Debye 7.40734

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.688

PM7_LUMO_Energy_ev -0.411

PM7_COSMO_Area_square_ang 444.83

PM7_COSMO_Volue_cubic_ang 561.92

PM7_Electron_Affinity_ev 0.411

PM7_Ionization_Energy_ev 8.688

PM7_Energy_Gap_ev 8.277

PM7_Global_Hardness_ev 4.1385

PM7_Global_Softness_ev 0.24163344206838228

PM7_Chemical_Potential_ev -4.5495

PM7_Electronigativity_ev 4.5495

PM7_Back_Donation_Energy_ev -1.034625

PM7_Electrophilicity_ev 2.5006584813338164

OPENEYE_Name (2~{R})-2-amino-5-[[(1~{S})-2-(carboxymethylamino)-1-[[(1~{R},2~{S})-2-hydroxy-1-(hydroxymethyl)-1-methyl-2-phenyl-ethyl]sulfanylmethyl]-2-oxo-ethyl]amino]-5-oxo-pentanoic acid

SMILES c1ccc(cc1)C(C(C)(CO)SCC(C(=O)NCC(=O)O)NC(=O)CCC(C(=O)O)N)O

Canonical_SMILES OC[C@]([C@H](c1ccccc1)O)(SC[C@H](C(=O)NCC(=O)O)NC(=O)CC[C@H](C(=O)O)N)C

InChI 1/C20H29N3O8S/c1-20(11-24,17(28)12-5-3-2-4-6-12)32-10-14(18(29)22-9-16(26)27)23-15(25)8-7-13(21)19(30)31/h2-6,13-14,17,24,28H,7-11,21H2,1H3,(H,22,29)(H,23,25)(H,26,27)(H,30,31)/f/h22-23,26,30H

InChI_3D 1S/C20H29N3O8S/c1-20(11-24,17(28)12-5-3-2-4-6-12)32-10-14(18(29)22-9-16(26)27)23-15(25)8-7-13(21)19(30)31/h2-6,13-14,17,24,28H,7-11,21H2,1H3,(H,22,29)(H,23,25)(H,26,27)(H,30,31)/t13-,14-,17+,20-/m1/s1

AuxInfo 1/1/N:11,1,2,3,4,5,14,12,13,16,15,6,19,18,7,9,17,8,10,20,21,22,23,30,24,26,28,31,25,27,29,32/E:(3,4)(5,6)(26,27)(30,31)/F:11,1,2,3,4,5,14,12,13,16,15,6,19,18,7,9,17,8,10,20,21,22,23,30,24,28,26,31,25,29,27,32/E:(3,4)(5,6)/rA:61cCCCCCCCCCCCCCCCCCCCCNNNOOOOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;;;;s7;s9;s12;;;s6;s8s16;s10s14;s11s15s17;s19;s8s13;s7s18;d7;d8;d9;d10;s9;s10;s15;s17;s16s20;s1;s2;s3;s4;s5;s11;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s18;s19;s21;s21;s22;s23;s28;s29;s30;s31;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;4.5,5.6264,0;3,3.7604,0;3.866,1.2604,0;7.5,4.6264,0;-1,4.7604,0;5.5,5.6264,0;3.866,2.2604,0;6.5,5.6264,0;0,5.7604,0;2,4.7604,0;0,3.7604,0;3,4.7604,0;7.5,5.6264,0;0,4.7604,0;8.5,5.6264,0;3.866,3.2604,0;4,4.7604,0;4,6.4925,0;2.134,3.2604,0;3,.7604,0;6.634,4.1264,0;4.7321,.7604,0;8.366,4.1264,0;0,6.7604,0;-1,3.7604,0;1,4.7604,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-1,4.2604,0;-1,5.2604,0;-1.5,4.7604,0;5.5,6.1264,0;5.5,5.1264,0;3.366,2.2604,0;4.366,2.2604,0;6.5,6.1264,0;6.5,5.1264,0;-.5,5.7604,0;.5,5.7604,0;2,4.2604,0;2,5.2604,0;.5,3.7604,0;3,5.2604,0;7.5,6.1264,0;8.75,6.0594,0;8.75,5.1934,0;4.299,3.5104,0;4.25,4.3274,0;4.7321,.2604,0;8.366,3.6264,0;-.433,7.0104,0;-1.25,3.3274,0;

Duplicates ChEBI190848_s0_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190750-0000190999/ChEBI190848_s0_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190750-0000190999/ChEBI190848_s0_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190750-0000190999/ChEBI190848_s0_p0.sdf

Formula	C₂₀H₂₉N₃O₈S
MW	471.52
InChIKey	ZXSAZPHZWHOEFQ-BWFYOYSPNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	61
Number_Heavy_Atoms	32
Number_Rings	1
Number_Bonds	61
Rotat_Bonds	20
Unbranched_Chain	2
Chiral_Centers	4
ONatoms	11
HB_Donor	7
HB_Acceptor	8
OpenEye_HB_Donors	8
OpenEye_HB_Acceptors	7
Lipinski_HB_Donors	7
Lipinski_HB_Acceptors	11
Lipinski_Violations	2
XLogP3	0
XLogP	-4.94
logP	0.564
PSA	224.58
MR	116.106
ABS	0.17
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-333.17161
PM7_Total_Energy_ev	-5947.10503
PM7_Electronic_Energy_ev	-52010.98358
PM7_Dipole_Debye	7.40734
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.688
PM7_LUMO_Energy_ev	-0.411
PM7_COSMO_Area_square_ang	444.83
PM7_COSMO_Volue_cubic_ang	561.92
PM7_Electron_Affinity_ev	0.411
PM7_Ionization_Energy_ev	8.688
PM7_Energy_Gap_ev	8.277
PM7_Global_Hardness_ev	4.1385
PM7_Global_Softness_ev	0.24163344206838228
PM7_Chemical_Potential_ev	-4.5495
PM7_Electronigativity_ev	4.5495
PM7_Back_Donation_Energy_ev	-1.034625
PM7_Electrophilicity_ev	2.5006584813338164
OPENEYE_Name	(2~{R})-2-amino-5-[[(1~{S})-2-(carboxymethylamino)-1-[[(1~{R},2~{S})-2-hydroxy-1-(hydroxymethyl)-1-methyl-2-phenyl-ethyl]sulfanylmethyl]-2-oxo-ethyl]amino]-5-oxo-pentanoic acid
SMILES	c1ccc(cc1)C(C(C)(CO)SCC(C(=O)NCC(=O)O)NC(=O)CCC(C(=O)O)N)O
Canonical_SMILES	OC[C@]([C@H](c1ccccc1)O)(SC[C@H](C(=O)NCC(=O)O)NC(=O)CC[C@H](C(=O)O)N)C
InChI	1/C20H29N3O8S/c1-20(11-24,17(28)12-5-3-2-4-6-12)32-10-14(18(29)22-9-16(26)27)23-15(25)8-7-13(21)19(30)31/h2-6,13-14,17,24,28H,7-11,21H2,1H3,(H,22,29)(H,23,25)(H,26,27)(H,30,31)/f/h22-23,26,30H
InChI_3D	1S/C20H29N3O8S/c1-20(11-24,17(28)12-5-3-2-4-6-12)32-10-14(18(29)22-9-16(26)27)23-15(25)8-7-13(21)19(30)31/h2-6,13-14,17,24,28H,7-11,21H2,1H3,(H,22,29)(H,23,25)(H,26,27)(H,30,31)/t13-,14-,17+,20-/m1/s1
AuxInfo	1/1/N:11,1,2,3,4,5,14,12,13,16,15,6,19,18,7,9,17,8,10,20,21,22,23,30,24,26,28,31,25,27,29,32/E:(3,4)(5,6)(26,27)(30,31)/F:11,1,2,3,4,5,14,12,13,16,15,6,19,18,7,9,17,8,10,20,21,22,23,30,24,28,26,31,25,29,27,32/E:(3,4)(5,6)/rA:61cCCCCCCCCCCCCCCCCCCCCNNNOOOOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;;;;s7;s9;s12;;;s6;s8s16;s10s14;s11s15s17;s19;s8s13;s7s18;d7;d8;d9;d10;s9;s10;s15;s17;s16s20;s1;s2;s3;s4;s5;s11;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s18;s19;s21;s21;s22;s23;s28;s29;s30;s31;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;4.5,5.6264,0;3,3.7604,0;3.866,1.2604,0;7.5,4.6264,0;-1,4.7604,0;5.5,5.6264,0;3.866,2.2604,0;6.5,5.6264,0;0,5.7604,0;2,4.7604,0;0,3.7604,0;3,4.7604,0;7.5,5.6264,0;0,4.7604,0;8.5,5.6264,0;3.866,3.2604,0;4,4.7604,0;4,6.4925,0;2.134,3.2604,0;3,.7604,0;6.634,4.1264,0;4.7321,.7604,0;8.366,4.1264,0;0,6.7604,0;-1,3.7604,0;1,4.7604,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-1,4.2604,0;-1,5.2604,0;-1.5,4.7604,0;5.5,6.1264,0;5.5,5.1264,0;3.366,2.2604,0;4.366,2.2604,0;6.5,6.1264,0;6.5,5.1264,0;-.5,5.7604,0;.5,5.7604,0;2,4.2604,0;2,5.2604,0;.5,3.7604,0;3,5.2604,0;7.5,6.1264,0;8.75,6.0594,0;8.75,5.1934,0;4.299,3.5104,0;4.25,4.3274,0;4.7321,.2604,0;8.366,3.6264,0;-.433,7.0104,0;-1.25,3.3274,0;
Duplicates	ChEBI190848_s0_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190750-0000190999/ChEBI190848_s0_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190750-0000190999/ChEBI190848_s0_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190750-0000190999/ChEBI190848_s0_p0.sdf