CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI193892_s0_p7 (107218)

Formula C₂₁H₂₈N₃O₈S

MW 482.53

InChIKey ISKHNTFDDRHENS-JIGHWXSQNA-M

Entry_Date 2023-11-01

Net_Charge -1

Number_Atoms 63

Number_Heavy_Atoms 33

Number_Rings 1

Number_Bonds 63

Rotat_Bonds 19

Unbranched_Chain 2

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 -2.83

logP -0.2564

PSA 223.04

MR 121.209

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -372.57311

PM7_Total_Energy_ev -6058.38128

PM7_Electronic_Energy_ev -54367.0585

PM7_Dipole_Debye 19.41404

PM7_Point_Group C1

PM7_HOMO_Energy_ev -5.84

PM7_LUMO_Energy_ev 0.98

PM7_COSMO_Area_square_ang 443.47

PM7_COSMO_Volue_cubic_ang 565.7

PM7_Electron_Affinity_ev -0.98

PM7_Ionization_Energy_ev 5.84

PM7_Energy_Gap_ev 6.82

PM7_Global_Hardness_ev 3.41

PM7_Global_Softness_ev 0.2932551319648094

PM7_Chemical_Potential_ev -2.43

PM7_Electronigativity_ev 2.43

PM7_Back_Donation_Energy_ev -0.8525

PM7_Electrophilicity_ev 0.8658211143695015

OPENEYE_Name (2~{R})-2-azaniumyl-5-[[(1~{S})-2-(carboxylatomethylamino)-1-[[(1~{R})-1-[(~{S})-hydroxy(phenyl)methyl]-1-methyl-2-oxo-propyl]sulfanylmethyl]-2-oxo-ethyl]amino]-5-oxo-pentanoate

SMILES c1ccc(cc1)C(C(C(=O)C)(C)SCC(C(=O)NCC(=O)[O-])NC(=O)CCC(C(=O)[O-])[NH3+])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)[NH3+]

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)/p-1/fC21H28N3O8S/h22-24H/q-1

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)/p+1/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:m/E:m/rA:61cCCCCCCCCCCCCCCCCCCCCCN+NNOOOOOO-O-OSHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s32;s22;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;-1,4.7604,0;4.5,3.8944,0;3,5.7604,0;3.866,8.2604,0;7.5,2.8944,0;-1.5,3.8944,0;0,5.7604,0;5.5,3.8944,0;3.866,7.2604,0;6.5,3.8944,0;2,4.7604,0;0,3.7604,0;3,4.7604,0;7.5,3.8944,0;0,4.7604,0;8.5,3.8944,0;3.866,6.2604,0;4,4.7604,0;-1.5,5.6264,0;4,3.0283,0;2.134,6.2604,0;3,8.7604,0;6.634,2.3944,0;4.732,8.7604,0;8.366,2.3944,0;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;5.5,3.3944,0;5.5,4.3944,0;3.366,7.2604,0;4.366,7.2604,0;6.5,4.3944,0;6.5,3.3944,0;2,5.2604,0;2,4.2604,0;-.5,3.7604,0;3,4.2604,0;7.5,4.3944,0;8.5,4.3944,0;8.5,3.3944,0;4.299,6.0104,0;4.25,5.1934,0;1.25,3.3274,0;9,3.8944,0;

Duplicates ChEBI193892_s0_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193750-0000193999/ChEBI193892_s0_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193750-0000193999/ChEBI193892_s0_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193750-0000193999/ChEBI193892_s0_p7.sdf

Formula	C₂₁H₂₈N₃O₈S
MW	482.53
InChIKey	ISKHNTFDDRHENS-JIGHWXSQNA-M
Entry_Date	2023-11-01
Net_Charge	-1
Number_Atoms	63
Number_Heavy_Atoms	33
Number_Rings	1
Number_Bonds	63
Rotat_Bonds	19
Unbranched_Chain	2
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	-2.83
logP	-0.2564
PSA	223.04
MR	121.209
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-372.57311
PM7_Total_Energy_ev	-6058.38128
PM7_Electronic_Energy_ev	-54367.0585
PM7_Dipole_Debye	19.41404
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-5.84
PM7_LUMO_Energy_ev	0.98
PM7_COSMO_Area_square_ang	443.47
PM7_COSMO_Volue_cubic_ang	565.7
PM7_Electron_Affinity_ev	-0.98
PM7_Ionization_Energy_ev	5.84
PM7_Energy_Gap_ev	6.82
PM7_Global_Hardness_ev	3.41
PM7_Global_Softness_ev	0.2932551319648094
PM7_Chemical_Potential_ev	-2.43
PM7_Electronigativity_ev	2.43
PM7_Back_Donation_Energy_ev	-0.8525
PM7_Electrophilicity_ev	0.8658211143695015
OPENEYE_Name	(2~{R})-2-azaniumyl-5-[[(1~{S})-2-(carboxylatomethylamino)-1-[[(1~{R})-1-[(~{S})-hydroxy(phenyl)methyl]-1-methyl-2-oxo-propyl]sulfanylmethyl]-2-oxo-ethyl]amino]-5-oxo-pentanoate
SMILES	c1ccc(cc1)C(C(C(=O)C)(C)SCC(C(=O)NCC(=O)[O-])NC(=O)CCC(C(=O)[O-])[NH3+])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)[NH3+]
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)/p-1/fC21H28N3O8S/h22-24H/q-1
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)/p+1/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:m/E:m/rA:61cCCCCCCCCCCCCCCCCCCCCCN+NNOOOOOO-O-OSHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s32;s22;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;-1,4.7604,0;4.5,3.8944,0;3,5.7604,0;3.866,8.2604,0;7.5,2.8944,0;-1.5,3.8944,0;0,5.7604,0;5.5,3.8944,0;3.866,7.2604,0;6.5,3.8944,0;2,4.7604,0;0,3.7604,0;3,4.7604,0;7.5,3.8944,0;0,4.7604,0;8.5,3.8944,0;3.866,6.2604,0;4,4.7604,0;-1.5,5.6264,0;4,3.0283,0;2.134,6.2604,0;3,8.7604,0;6.634,2.3944,0;4.732,8.7604,0;8.366,2.3944,0;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;5.5,3.3944,0;5.5,4.3944,0;3.366,7.2604,0;4.366,7.2604,0;6.5,4.3944,0;6.5,3.3944,0;2,5.2604,0;2,4.2604,0;-.5,3.7604,0;3,4.2604,0;7.5,4.3944,0;8.5,4.3944,0;8.5,3.3944,0;4.299,6.0104,0;4.25,5.1934,0;1.25,3.3274,0;9,3.8944,0;
Duplicates	ChEBI193892_s0_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193750-0000193999/ChEBI193892_s0_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193750-0000193999/ChEBI193892_s0_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193750-0000193999/ChEBI193892_s0_p7.sdf