CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI183196_s0_p0 (98054)

Formula C₂₂H₃₄N₄O₈S

MW 514.59

InChIKey ZSHJENHLFBWELN-QABHDLNFNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 69

Number_Heavy_Atoms 35

Number_Rings 1

Number_Bonds 69

Rotat_Bonds 21

Unbranched_Chain 4

Chiral_Centers 6

ONatoms 12

HB_Donor 8

HB_Acceptor 8

OpenEye_HB_Donors 9

OpenEye_HB_Acceptors 7

Lipinski_HB_Donors 8

Lipinski_HB_Acceptors 12

Lipinski_Violations 3

XLogP3 0

XLogP -3.85

logP 0.1887

PSA 236.61

MR 128.935

ABS 0.17

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -347.12386

PM7_Total_Energy_ev -6446.99026

PM7_Electronic_Energy_ev -61733.35987

PM7_Dipole_Debye 6.37247

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.362

PM7_LUMO_Energy_ev -0.242

PM7_COSMO_Area_square_ang 474.5

PM7_COSMO_Volue_cubic_ang 640.98

PM7_Electron_Affinity_ev 0.242

PM7_Ionization_Energy_ev 8.362

PM7_Energy_Gap_ev 8.12

PM7_Global_Hardness_ev 4.06

PM7_Global_Softness_ev 0.24630541871921183

PM7_Chemical_Potential_ev -4.302

PM7_Electronigativity_ev 4.302

PM7_Back_Donation_Energy_ev -1.015

PM7_Electrophilicity_ev 2.279212315270936

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

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

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

InChI 1/C22H34N4O8S/c1-11(27)17(20(31)24-16(22(33)34)10-13-4-6-14(29)7-5-13)26-21(32)18(12(2)28)25-19(30)15(23)8-9-35-3/h4-7,11-12,15-18,27-29H,8-10,23H2,1-3H3,(H,24,31)(H,25,30)(H,26,32)(H,33,34)/f/h24-26,33H

InChI_3D 1S/C22H34N4O8S/c1-11(27)17(20(31)24-16(22(33)34)10-13-4-6-14(29)7-5-13)26-21(32)18(12(2)28)25-19(30)15(23)8-9-35-3/h4-7,11-12,15-18,27-29H,8-10,23H2,1-3H3,(H,24,31)(H,25,30)(H,26,32)(H,33,34)/t11-,12-,15+,16-,17-,18-/m0/s1

AuxInfo 1/1/N:12,11,13,1,2,3,4,15,16,14,22,21,5,6,17,20,19,18,7,9,8,10,23,26,24,25,34,33,31,27,29,28,30,32,35/E:(4,5)(6,7)(33,34)/F:12,11,13,1,2,3,4,15,16,14,22,21,5,6,17,20,19,18,7,9,8,10,23,26,24,25,34,33,31,27,29,28,32,30,35/E:(4,5)(6,7)/rA:69cCCCCCCCCCCCCCCCCCCCCCCNNNNOOOOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;;;;;;;s5;;s15;s7s15;s8;s9;s10s14;s11s18;s12s19;s17;s7s18;s8s19;s9s20;d7;d8;d9;d10;s6;s10;s21;s22;s13s16;s1;s2;s3;s4;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s15;s15;s16;s16;s17;s18;s19;s20;s21;s22;s23;s23;s24;s25;s26;s31;s32;s33;s34;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;-2.5,-6.866,0;-3.366,-4.366,0;-1.5,-2.866,0;1,-2,0;-5.366,-5.366,0;-4.5,-2.866,0;-2.5,-11.866,0;0,-1,0;-2.5,-8.866,0;-2.5,-9.866,0;-2.5,-7.866,0;-3.366,-5.366,0;-2.5,-2.866,0;0,-2,0;-4.366,-5.366,0;-3.5,-2.866,0;-1.5,-7.866,0;-3.366,-6.366,0;-2.5,-3.866,0;-1,-2,0;-1.634,-6.366,0;-4.2321,-3.866,0;-1,-3.7321,0;1.5,-2.866,0;0,3.0104,0;1.5,-1.134,0;-4.366,-6.366,0;-3.5,-1.866,0;-2.5,-10.866,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-5.366,-4.866,0;-5.366,-5.866,0;-5.866,-5.366,0;-4.5,-3.366,0;-4.5,-2.366,0;-5,-2.866,0;-2,-11.866,0;-3,-11.866,0;-2.5,-12.366,0;.5,-1,0;-.5,-1,0;-3,-8.866,0;-2,-8.866,0;-2,-9.866,0;-3,-9.866,0;-3,-7.866,0;-2.866,-5.366,0;-2.5,-2.366,0;0,-2.5,0;-4.366,-4.866,0;-3.5,-3.366,0;-1.25,-7.433,0;-1.25,-8.299,0;-3.799,-6.616,0;-2.067,-4.116,0;-1.25,-1.567,0;-.433,3.2604,0;2,-1.134,0;-4.799,-6.616,0;-3.933,-1.616,0;

Duplicates ChEBI183196_s0_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183000-0000183249/ChEBI183196_s0_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183000-0000183249/ChEBI183196_s0_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183000-0000183249/ChEBI183196_s0_p0.sdf

Formula	C₂₂H₃₄N₄O₈S
MW	514.59
InChIKey	ZSHJENHLFBWELN-QABHDLNFNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	69
Number_Heavy_Atoms	35
Number_Rings	1
Number_Bonds	69
Rotat_Bonds	21
Unbranched_Chain	4
Chiral_Centers	6
ONatoms	12
HB_Donor	8
HB_Acceptor	8
OpenEye_HB_Donors	9
OpenEye_HB_Acceptors	7
Lipinski_HB_Donors	8
Lipinski_HB_Acceptors	12
Lipinski_Violations	3
XLogP3	0
XLogP	-3.85
logP	0.1887
PSA	236.61
MR	128.935
ABS	0.17
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-347.12386
PM7_Total_Energy_ev	-6446.99026
PM7_Electronic_Energy_ev	-61733.35987
PM7_Dipole_Debye	6.37247
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.362
PM7_LUMO_Energy_ev	-0.242
PM7_COSMO_Area_square_ang	474.5
PM7_COSMO_Volue_cubic_ang	640.98
PM7_Electron_Affinity_ev	0.242
PM7_Ionization_Energy_ev	8.362
PM7_Energy_Gap_ev	8.12
PM7_Global_Hardness_ev	4.06
PM7_Global_Softness_ev	0.24630541871921183
PM7_Chemical_Potential_ev	-4.302
PM7_Electronigativity_ev	4.302
PM7_Back_Donation_Energy_ev	-1.015
PM7_Electrophilicity_ev	2.279212315270936
OPENEYE_Name	(2~{S})-2-[[(2~{S},3~{S})-2-[[(2~{S},3~{S})-2-[[(2~{R})-2-amino-4-methylsulfanyl-butanoyl]amino]-3-hydroxy-butanoyl]amino]-3-hydroxy-butanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid
SMILES	c1cc(ccc1CC(C(=O)O)NC(=O)C(C(C)O)NC(=O)C(C(C)O)NC(=O)C(CCSC)N)O
Canonical_SMILES	CSCC[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)O)Cc1ccc(cc1)O)[C@@H](O)C)[C@@H](O)C)N
InChI	1/C22H34N4O8S/c1-11(27)17(20(31)24-16(22(33)34)10-13-4-6-14(29)7-5-13)26-21(32)18(12(2)28)25-19(30)15(23)8-9-35-3/h4-7,11-12,15-18,27-29H,8-10,23H2,1-3H3,(H,24,31)(H,25,30)(H,26,32)(H,33,34)/f/h24-26,33H
InChI_3D	1S/C22H34N4O8S/c1-11(27)17(20(31)24-16(22(33)34)10-13-4-6-14(29)7-5-13)26-21(32)18(12(2)28)25-19(30)15(23)8-9-35-3/h4-7,11-12,15-18,27-29H,8-10,23H2,1-3H3,(H,24,31)(H,25,30)(H,26,32)(H,33,34)/t11-,12-,15+,16-,17-,18-/m0/s1
AuxInfo	1/1/N:12,11,13,1,2,3,4,15,16,14,22,21,5,6,17,20,19,18,7,9,8,10,23,26,24,25,34,33,31,27,29,28,30,32,35/E:(4,5)(6,7)(33,34)/F:12,11,13,1,2,3,4,15,16,14,22,21,5,6,17,20,19,18,7,9,8,10,23,26,24,25,34,33,31,27,29,28,32,30,35/E:(4,5)(6,7)/rA:69cCCCCCCCCCCCCCCCCCCCCCCNNNNOOOOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;;;;;;;s5;;s15;s7s15;s8;s9;s10s14;s11s18;s12s19;s17;s7s18;s8s19;s9s20;d7;d8;d9;d10;s6;s10;s21;s22;s13s16;s1;s2;s3;s4;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s15;s15;s16;s16;s17;s18;s19;s20;s21;s22;s23;s23;s24;s25;s26;s31;s32;s33;s34;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;-2.5,-6.866,0;-3.366,-4.366,0;-1.5,-2.866,0;1,-2,0;-5.366,-5.366,0;-4.5,-2.866,0;-2.5,-11.866,0;0,-1,0;-2.5,-8.866,0;-2.5,-9.866,0;-2.5,-7.866,0;-3.366,-5.366,0;-2.5,-2.866,0;0,-2,0;-4.366,-5.366,0;-3.5,-2.866,0;-1.5,-7.866,0;-3.366,-6.366,0;-2.5,-3.866,0;-1,-2,0;-1.634,-6.366,0;-4.2321,-3.866,0;-1,-3.7321,0;1.5,-2.866,0;0,3.0104,0;1.5,-1.134,0;-4.366,-6.366,0;-3.5,-1.866,0;-2.5,-10.866,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-5.366,-4.866,0;-5.366,-5.866,0;-5.866,-5.366,0;-4.5,-3.366,0;-4.5,-2.366,0;-5,-2.866,0;-2,-11.866,0;-3,-11.866,0;-2.5,-12.366,0;.5,-1,0;-.5,-1,0;-3,-8.866,0;-2,-8.866,0;-2,-9.866,0;-3,-9.866,0;-3,-7.866,0;-2.866,-5.366,0;-2.5,-2.366,0;0,-2.5,0;-4.366,-4.866,0;-3.5,-3.366,0;-1.25,-7.433,0;-1.25,-8.299,0;-3.799,-6.616,0;-2.067,-4.116,0;-1.25,-1.567,0;-.433,3.2604,0;2,-1.134,0;-4.799,-6.616,0;-3.933,-1.616,0;
Duplicates	ChEBI183196_s0_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183000-0000183249/ChEBI183196_s0_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183000-0000183249/ChEBI183196_s0_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183000-0000183249/ChEBI183196_s0_p0.sdf