CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI183199_s0_p0 (98059)

Formula C₂₂H₃₄N₄O₆S₂

MW 514.65

InChIKey ODLLXUGPBCQRPF-UZHQLXMMNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 68

Number_Heavy_Atoms 34

Number_Rings 1

Number_Bonds 68

Rotat_Bonds 20

Unbranched_Chain 4

Chiral_Centers 4

ONatoms 10

HB_Donor 6

HB_Acceptor 6

OpenEye_HB_Donors 7

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 6

Lipinski_HB_Acceptors 10

Lipinski_Violations 2

XLogP3 0

XLogP -2.91

logP 2.2001

PSA 221.45

MR 134.202

ABS 0.17

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -259.74787

PM7_Total_Energy_ev -6033.25314

PM7_Electronic_Energy_ev -56893.55156

PM7_Dipole_Debye 6.14252

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.526

PM7_LUMO_Energy_ev -0.287

PM7_COSMO_Area_square_ang 487.62

PM7_COSMO_Volue_cubic_ang 637.71

PM7_Electron_Affinity_ev 0.287

PM7_Ionization_Energy_ev 8.526

PM7_Energy_Gap_ev 8.239

PM7_Global_Hardness_ev 4.1195

PM7_Global_Softness_ev 0.24274790629930817

PM7_Chemical_Potential_ev -4.4065

PM7_Electronigativity_ev 4.4065

PM7_Back_Donation_Energy_ev -1.029875

PM7_Electrophilicity_ev 2.3567474511469837

OPENEYE_Name (2~{S})-2-[[(2~{R})-2-[[(2~{S})-2-[[(2~{S})-2-aminopropanoyl]amino]-4-methylsulfanyl-butanoyl]amino]-4-methylsulfanyl-butanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid

SMILES c1cc(ccc1CC(C(=O)O)NC(=O)C(CCSC)NC(=O)C(CCSC)NC(=O)C(C)N)O

Canonical_SMILES CSCC[C@H](C(=O)N[C@H](C(=O)O)Cc1ccc(cc1)O)NC(=O)[C@@H](NC(=O)[C@@H](N)C)CCSC

InChI 1/C22H34N4O6S2/c1-13(23)19(28)24-16(8-10-33-2)20(29)25-17(9-11-34-3)21(30)26-18(22(31)32)12-14-4-6-15(27)7-5-14/h4-7,13,16-18,27H,8-12,23H2,1-3H3,(H,24,28)(H,25,29)(H,26,30)(H,31,32)/f/h24-26,31H

InChI_3D 1S/C22H34N4O6S2/c1-13(23)19(28)24-16(8-10-33-2)20(29)25-17(9-11-34-3)21(30)26-18(22(31)32)12-14-4-6-15(27)7-5-14/h4-7,13,16-18,27H,8-12,23H2,1-3H3,(H,24,28)(H,25,29)(H,26,30)(H,31,32)/t13-,16-,17+,18-/m0/s1

AuxInfo 1/1/N:11,12,13,1,2,3,4,15,16,17,18,14,19,5,6,20,21,22,7,8,9,10,23,24,25,26,31,27,28,29,30,32,33,34/E:(4,5)(6,7)(31,32)/F:11,12,13,1,2,3,4,15,16,17,18,14,19,5,6,20,21,22,7,8,9,10,23,24,25,26,31,27,28,29,32,30,33,34/E:(4,5)(6,7)/rA:68cCCCCCCCCCCCCCCCCCCCCCCNNNNOOOOOOSSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;;;;;;;s5;;;s15;s16;s7s11;s8s15;s9s16;s10s14;s19;s7s20;s8s21;s9s22;d7;d8;d9;d10;s6;s10;s12s17;s13s18;s1;s2;s3;s4;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s20;s21;s22;s23;s23;s24;s25;s26;s31;s32;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;6.5,-2.866,0;4,-2,0;1.5,-2.866,0;-1,-2,0;8.5,-2.866,0;5,2,0;2.5,-6.866,0;0,-1,0;5,-1,0;2.5,-3.866,0;5,0,0;2.5,-4.866,0;7.5,-2.866,0;5,-2,0;2.5,-2.866,0;0,-2,0;7.5,-3.866,0;6,-2,0;3.5,-2.866,0;1,-2,0;6,-3.7321,0;3.5,-1.134,0;1,-3.7321,0;-1.5,-2.866,0;0,3.0104,0;-1.5,-1.134,0;5,1,0;2.5,-5.866,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;8.5,-3.366,0;8.5,-2.366,0;9,-2.866,0;4.5,2,0;5.5,2,0;5,2.5,0;2,-6.866,0;3,-6.866,0;2.5,-7.366,0;.5,-1,0;-.5,-1,0;5.5,-1,0;4.5,-1,0;3,-3.866,0;2,-3.866,0;4.5,0,0;5.5,0,0;2,-4.866,0;3,-4.866,0;7.5,-2.366,0;5,-2.5,0;2.5,-2.366,0;0,-2.5,0;7.067,-4.116,0;7.933,-4.116,0;6.25,-1.567,0;3.75,-3.299,0;1.25,-1.567,0;-.433,3.2604,0;-2,-1.134,0;

Duplicates ChEBI183199_s0_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183000-0000183249/ChEBI183199_s0_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183000-0000183249/ChEBI183199_s0_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183000-0000183249/ChEBI183199_s0_p0.sdf

Formula	C₂₂H₃₄N₄O₆S₂
MW	514.65
InChIKey	ODLLXUGPBCQRPF-UZHQLXMMNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	68
Number_Heavy_Atoms	34
Number_Rings	1
Number_Bonds	68
Rotat_Bonds	20
Unbranched_Chain	4
Chiral_Centers	4
ONatoms	10
HB_Donor	6
HB_Acceptor	6
OpenEye_HB_Donors	7
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	6
Lipinski_HB_Acceptors	10
Lipinski_Violations	2
XLogP3	0
XLogP	-2.91
logP	2.2001
PSA	221.45
MR	134.202
ABS	0.17
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-259.74787
PM7_Total_Energy_ev	-6033.25314
PM7_Electronic_Energy_ev	-56893.55156
PM7_Dipole_Debye	6.14252
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.526
PM7_LUMO_Energy_ev	-0.287
PM7_COSMO_Area_square_ang	487.62
PM7_COSMO_Volue_cubic_ang	637.71
PM7_Electron_Affinity_ev	0.287
PM7_Ionization_Energy_ev	8.526
PM7_Energy_Gap_ev	8.239
PM7_Global_Hardness_ev	4.1195
PM7_Global_Softness_ev	0.24274790629930817
PM7_Chemical_Potential_ev	-4.4065
PM7_Electronigativity_ev	4.4065
PM7_Back_Donation_Energy_ev	-1.029875
PM7_Electrophilicity_ev	2.3567474511469837
OPENEYE_Name	(2~{S})-2-[[(2~{R})-2-[[(2~{S})-2-[[(2~{S})-2-aminopropanoyl]amino]-4-methylsulfanyl-butanoyl]amino]-4-methylsulfanyl-butanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid
SMILES	c1cc(ccc1CC(C(=O)O)NC(=O)C(CCSC)NC(=O)C(CCSC)NC(=O)C(C)N)O
Canonical_SMILES	CSCC[C@H](C(=O)N[C@H](C(=O)O)Cc1ccc(cc1)O)NC(=O)[C@@H](NC(=O)[C@@H](N)C)CCSC
InChI	1/C22H34N4O6S2/c1-13(23)19(28)24-16(8-10-33-2)20(29)25-17(9-11-34-3)21(30)26-18(22(31)32)12-14-4-6-15(27)7-5-14/h4-7,13,16-18,27H,8-12,23H2,1-3H3,(H,24,28)(H,25,29)(H,26,30)(H,31,32)/f/h24-26,31H
InChI_3D	1S/C22H34N4O6S2/c1-13(23)19(28)24-16(8-10-33-2)20(29)25-17(9-11-34-3)21(30)26-18(22(31)32)12-14-4-6-15(27)7-5-14/h4-7,13,16-18,27H,8-12,23H2,1-3H3,(H,24,28)(H,25,29)(H,26,30)(H,31,32)/t13-,16-,17+,18-/m0/s1
AuxInfo	1/1/N:11,12,13,1,2,3,4,15,16,17,18,14,19,5,6,20,21,22,7,8,9,10,23,24,25,26,31,27,28,29,30,32,33,34/E:(4,5)(6,7)(31,32)/F:11,12,13,1,2,3,4,15,16,17,18,14,19,5,6,20,21,22,7,8,9,10,23,24,25,26,31,27,28,29,32,30,33,34/E:(4,5)(6,7)/rA:68cCCCCCCCCCCCCCCCCCCCCCCNNNNOOOOOOSSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;;;;;;;s5;;;s15;s16;s7s11;s8s15;s9s16;s10s14;s19;s7s20;s8s21;s9s22;d7;d8;d9;d10;s6;s10;s12s17;s13s18;s1;s2;s3;s4;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s20;s21;s22;s23;s23;s24;s25;s26;s31;s32;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;6.5,-2.866,0;4,-2,0;1.5,-2.866,0;-1,-2,0;8.5,-2.866,0;5,2,0;2.5,-6.866,0;0,-1,0;5,-1,0;2.5,-3.866,0;5,0,0;2.5,-4.866,0;7.5,-2.866,0;5,-2,0;2.5,-2.866,0;0,-2,0;7.5,-3.866,0;6,-2,0;3.5,-2.866,0;1,-2,0;6,-3.7321,0;3.5,-1.134,0;1,-3.7321,0;-1.5,-2.866,0;0,3.0104,0;-1.5,-1.134,0;5,1,0;2.5,-5.866,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;8.5,-3.366,0;8.5,-2.366,0;9,-2.866,0;4.5,2,0;5.5,2,0;5,2.5,0;2,-6.866,0;3,-6.866,0;2.5,-7.366,0;.5,-1,0;-.5,-1,0;5.5,-1,0;4.5,-1,0;3,-3.866,0;2,-3.866,0;4.5,0,0;5.5,0,0;2,-4.866,0;3,-4.866,0;7.5,-2.366,0;5,-2.5,0;2.5,-2.366,0;0,-2.5,0;7.067,-4.116,0;7.933,-4.116,0;6.25,-1.567,0;3.75,-3.299,0;1.25,-1.567,0;-.433,3.2604,0;-2,-1.134,0;
Duplicates	ChEBI183199_s0_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183000-0000183249/ChEBI183199_s0_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183000-0000183249/ChEBI183199_s0_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183000-0000183249/ChEBI183199_s0_p0.sdf