CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI193892_s0_p0 (107217)

Formula C₂₁H₂₉N₃O₈S

MW 483.54

InChIKey ISKHNTFDDRHENS-HVELRSFYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 62

Number_Heavy_Atoms 33

Number_Rings 1

Number_Bonds 62

Rotat_Bonds 19

Unbranched_Chain 2

Chiral_Centers 4

ONatoms 11

HB_Donor 6

HB_Acceptor 8

OpenEye_HB_Donors 7

OpenEye_HB_Acceptors 7

Lipinski_HB_Donors 6

Lipinski_HB_Acceptors 11

Lipinski_Violations 2

XLogP3 0

XLogP -4.26

logP 1.1607

PSA 221.42

MR 119.951

ABS 0.17

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -330.00679

PM7_Total_Energy_ev -6070.01069

PM7_Electronic_Energy_ev -54292.86978

PM7_Dipole_Debye 4.16277

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.196

PM7_LUMO_Energy_ev -0.707

PM7_COSMO_Area_square_ang 450.62

PM7_COSMO_Volue_cubic_ang 579.56

PM7_Electron_Affinity_ev 0.707

PM7_Ionization_Energy_ev 9.196

PM7_Energy_Gap_ev 8.489

PM7_Global_Hardness_ev 4.2445

PM7_Global_Softness_ev 0.23559901048415596

PM7_Chemical_Potential_ev -4.9515

PM7_Electronigativity_ev 4.9515

PM7_Back_Donation_Energy_ev -1.061125

PM7_Electrophilicity_ev 2.8881319648957473

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

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

Canonical_SMILES O=C(N[C@@H](C(=O)NCC(=O)O)CS[C@]([C@H](c1ccccc1)O)(C(=O)C)C)CC[C@H](C(=O)O)N

InChI 1/C21H29N3O8S/c1-12(25)21(2,18(29)13-6-4-3-5-7-13)33-11-15(19(30)23-10-17(27)28)24-16(26)9-8-14(22)20(31)32/h3-7,14-15,18,29H,8-11,22H2,1-2H3,(H,23,30)(H,24,26)(H,27,28)(H,31,32)/f/h23-24,27,31H

InChI_3D 1S/C21H29N3O8S/c1-12(25)21(2,18(29)13-6-4-3-5-7-13)33-11-15(19(30)23-10-17(27)28)24-16(26)9-8-14(22)20(31)32/h3-7,14-15,18,29H,8-11,22H2,1-2H3,(H,23,30)(H,24,26)(H,27,28)(H,31,32)/t14-,15-,18+,21+/m1/s1

AuxInfo 1/1/N:12,13,1,2,3,4,5,16,14,15,17,7,6,20,19,8,10,18,9,11,21,22,23,24,25,26,28,30,32,27,29,31,33/E:(4,5)(6,7)(27,28)(31,32)/F:12,13,1,2,3,4,5,16,14,15,17,7,6,20,19,8,10,18,9,11,21,22,23,24,25,26,30,28,32,27,31,29,33/E:(4,5)(6,7)/rA:62cCCCCCCCCCCCCCCCCCCCCCNNNOOOOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;;;;s7;;s8;s10;s14;;s6;s9s17;s11s16;s7s13s18;s20;s9s15;s8s19;d7;d8;d9;d10;d11;s10;s11;s18;s17s21;s1;s2;s3;s4;s5;s12;s12;s12;s13;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s19;s20;s22;s22;s23;s24;s30;s31;s32;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;-1,4.7604,0;3.866,3.2604,0;3,5.7604,0;3.866,8.2604,0;4.866,.2604,0;-1.5,3.8944,0;0,5.7604,0;3.866,2.2604,0;3.866,7.2604,0;3.866,1.2604,0;2,4.7604,0;0,3.7604,0;3,4.7604,0;3.866,.2604,0;0,4.7604,0;3.866,-.7396,0;3.866,6.2604,0;3,3.7604,0;-1.5,5.6264,0;4.7321,3.7604,0;2.134,6.2604,0;3,8.7604,0;5.366,-.6056,0;4.732,8.7604,0;5.366,1.1264,0;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;-1.067,3.6444,0;-1.933,4.1444,0;-1.75,3.4614,0;-.5,5.7604,0;.5,5.7604,0;0,6.2604,0;4.366,2.2604,0;3.366,2.2604,0;3.366,7.2604,0;4.366,7.2604,0;4.366,1.2604,0;3.366,1.2604,0;2,4.2604,0;2,5.2604,0;-.5,3.7604,0;3.5,4.7604,0;3.366,.2604,0;4.299,-.9896,0;3.433,-.9896,0;4.299,6.0104,0;2.567,3.5104,0;4.732,9.2604,0;5.866,1.1264,0;1.25,3.3274,0;

Duplicates ChEBI193892_s0_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193750-0000193999/ChEBI193892_s0_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193750-0000193999/ChEBI193892_s0_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193750-0000193999/ChEBI193892_s0_p0.sdf

Formula	C₂₁H₂₉N₃O₈S
MW	483.54
InChIKey	ISKHNTFDDRHENS-HVELRSFYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	62
Number_Heavy_Atoms	33
Number_Rings	1
Number_Bonds	62
Rotat_Bonds	19
Unbranched_Chain	2
Chiral_Centers	4
ONatoms	11
HB_Donor	6
HB_Acceptor	8
OpenEye_HB_Donors	7
OpenEye_HB_Acceptors	7
Lipinski_HB_Donors	6
Lipinski_HB_Acceptors	11
Lipinski_Violations	2
XLogP3	0
XLogP	-4.26
logP	1.1607
PSA	221.42
MR	119.951
ABS	0.17
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-330.00679
PM7_Total_Energy_ev	-6070.01069
PM7_Electronic_Energy_ev	-54292.86978
PM7_Dipole_Debye	4.16277
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.196
PM7_LUMO_Energy_ev	-0.707
PM7_COSMO_Area_square_ang	450.62
PM7_COSMO_Volue_cubic_ang	579.56
PM7_Electron_Affinity_ev	0.707
PM7_Ionization_Energy_ev	9.196
PM7_Energy_Gap_ev	8.489
PM7_Global_Hardness_ev	4.2445
PM7_Global_Softness_ev	0.23559901048415596
PM7_Chemical_Potential_ev	-4.9515
PM7_Electronigativity_ev	4.9515
PM7_Back_Donation_Energy_ev	-1.061125
PM7_Electrophilicity_ev	2.8881319648957473
OPENEYE_Name	(2~{R})-2-amino-5-[[(1~{S})-2-(carboxymethylamino)-1-[[(1~{R})-1-[(~{S})-hydroxy(phenyl)methyl]-1-methyl-2-oxo-propyl]sulfanylmethyl]-2-oxo-ethyl]amino]-5-oxo-pentanoic acid
SMILES	c1ccc(cc1)C(C(C(=O)C)(C)SCC(C(=O)NCC(=O)O)NC(=O)CCC(C(=O)O)N)O
Canonical_SMILES	O=C(N[C@@H](C(=O)NCC(=O)O)CS[C@]([C@H](c1ccccc1)O)(C(=O)C)C)CC[C@H](C(=O)O)N
InChI	1/C21H29N3O8S/c1-12(25)21(2,18(29)13-6-4-3-5-7-13)33-11-15(19(30)23-10-17(27)28)24-16(26)9-8-14(22)20(31)32/h3-7,14-15,18,29H,8-11,22H2,1-2H3,(H,23,30)(H,24,26)(H,27,28)(H,31,32)/f/h23-24,27,31H
InChI_3D	1S/C21H29N3O8S/c1-12(25)21(2,18(29)13-6-4-3-5-7-13)33-11-15(19(30)23-10-17(27)28)24-16(26)9-8-14(22)20(31)32/h3-7,14-15,18,29H,8-11,22H2,1-2H3,(H,23,30)(H,24,26)(H,27,28)(H,31,32)/t14-,15-,18+,21+/m1/s1
AuxInfo	1/1/N:12,13,1,2,3,4,5,16,14,15,17,7,6,20,19,8,10,18,9,11,21,22,23,24,25,26,28,30,32,27,29,31,33/E:(4,5)(6,7)(27,28)(31,32)/F:12,13,1,2,3,4,5,16,14,15,17,7,6,20,19,8,10,18,9,11,21,22,23,24,25,26,30,28,32,27,31,29,33/E:(4,5)(6,7)/rA:62cCCCCCCCCCCCCCCCCCCCCCNNNOOOOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;;;;s7;;s8;s10;s14;;s6;s9s17;s11s16;s7s13s18;s20;s9s15;s8s19;d7;d8;d9;d10;d11;s10;s11;s18;s17s21;s1;s2;s3;s4;s5;s12;s12;s12;s13;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s19;s20;s22;s22;s23;s24;s30;s31;s32;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;-1,4.7604,0;3.866,3.2604,0;3,5.7604,0;3.866,8.2604,0;4.866,.2604,0;-1.5,3.8944,0;0,5.7604,0;3.866,2.2604,0;3.866,7.2604,0;3.866,1.2604,0;2,4.7604,0;0,3.7604,0;3,4.7604,0;3.866,.2604,0;0,4.7604,0;3.866,-.7396,0;3.866,6.2604,0;3,3.7604,0;-1.5,5.6264,0;4.7321,3.7604,0;2.134,6.2604,0;3,8.7604,0;5.366,-.6056,0;4.732,8.7604,0;5.366,1.1264,0;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;-1.067,3.6444,0;-1.933,4.1444,0;-1.75,3.4614,0;-.5,5.7604,0;.5,5.7604,0;0,6.2604,0;4.366,2.2604,0;3.366,2.2604,0;3.366,7.2604,0;4.366,7.2604,0;4.366,1.2604,0;3.366,1.2604,0;2,4.2604,0;2,5.2604,0;-.5,3.7604,0;3.5,4.7604,0;3.366,.2604,0;4.299,-.9896,0;3.433,-.9896,0;4.299,6.0104,0;2.567,3.5104,0;4.732,9.2604,0;5.866,1.1264,0;1.25,3.3274,0;
Duplicates	ChEBI193892_s0_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193750-0000193999/ChEBI193892_s0_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193750-0000193999/ChEBI193892_s0_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193750-0000193999/ChEBI193892_s0_p0.sdf