CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI193894_s0_p0 (107221)

Formula C₂₀H₂₇N₃O₈S

MW 469.51

InChIKey UQTLEQZGZJYCNN-YLKJJPGGNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 59

Number_Heavy_Atoms 32

Number_Rings 1

Number_Bonds 59

Rotat_Bonds 19

Unbranched_Chain 2

Chiral_Centers 4

ONatoms 11

HB_Donor 6

HB_Acceptor 8

OpenEye_HB_Donors 7

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 6

Lipinski_HB_Acceptors 11

Lipinski_Violations 2

XLogP3 0

XLogP -4.69

logP 1.3613

PSA 221.42

MR 115.967

ABS 0.17

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -332.43629

PM7_Total_Energy_ev -5920.18632

PM7_Electronic_Energy_ev -54259.89389

PM7_Dipole_Debye 3.70194

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.016

PM7_LUMO_Energy_ev -0.563

PM7_COSMO_Area_square_ang 393.3

PM7_COSMO_Volue_cubic_ang 553.27

PM7_Electron_Affinity_ev 0.563

PM7_Ionization_Energy_ev 9.016

PM7_Energy_Gap_ev 8.453

PM7_Global_Hardness_ev 4.2265

PM7_Global_Softness_ev 0.2366023896841358

PM7_Chemical_Potential_ev -4.7895

PM7_Electronigativity_ev 4.7895

PM7_Back_Donation_Energy_ev -1.056625

PM7_Electrophilicity_ev 2.7137478114278952

OPENEYE_Name (2~{R})-2-amino-5-[[(1~{S})-2-(carboxymethylamino)-1-[[(1~{S},2~{S})-1-(3-hydroxyphenyl)-2-methyl-3-oxo-propyl]sulfanylmethyl]-2-oxo-ethyl]amino]-5-oxo-pentanoic acid

SMILES c1cc(cc(c1)O)C(C(C=O)C)SCC(C(=O)NCC(=O)O)NC(=O)CCC(C(=O)O)N

Canonical_SMILES O=C[C@@H]([C@@H](c1cccc(c1)O)SC[C@H](C(=O)NCC(=O)O)NC(=O)CC[C@H](C(=O)O)N)C

InChI 1/C20H27N3O8S/c1-11(9-24)18(12-3-2-4-13(25)7-12)32-10-15(19(29)22-8-17(27)28)23-16(26)6-5-14(21)20(30)31/h2-4,7,9,11,14-15,18,25H,5-6,8,10,21H2,1H3,(H,22,29)(H,23,26)(H,27,28)(H,30,31)/f/h22-23,27,30H

InChI_3D 1S/C20H27N3O8S/c1-11(9-24)18(12-3-2-4-13(25)7-12)32-10-15(19(29)22-8-17(27)28)23-16(26)6-5-14(21)20(30)31/h2-4,7,9,11,14-15,18,25H,5-6,8,10,21H2,1H3,(H,22,29)(H,23,26)(H,27,28)(H,30,31)/t11-,14+,15+,18-/m0/s1

AuxInfo 1/1/N:12,1,2,3,15,13,4,14,7,16,18,5,6,20,19,8,10,17,9,11,21,22,23,24,29,25,27,30,26,28,31,32/E:(27,28)(30,31)/F:12,1,2,3,15,13,4,14,7,16,18,5,6,20,19,8,10,17,9,11,21,22,23,24,29,25,30,27,26,31,28,32/rA:59cCCCCCCCCCCCCCCCCCCCCNNNOOOOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2d4;d3s4;;;;;;;s8;s10;s13;;s5;s7s12s17;s9s16;s11s15;s20;s9s14;s8s19;d7;d8;d9;d10;d11;s6;s10;s11;s16s17;s1;s2;s3;s4;s7;s12;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s18;s19;s20;s21;s21;s22;s23;s29;s30;s31;/rC:-.8675,.4975,0;;-.8675,1.5027,0;.8675,1.5027,0;.8675,.4975,0;0,2.0104,0;2.7458,-1.7463,0;3.8881,3.9482,0;4.7508,1.7149,0;7.3482,1.2112,0;6.2571,6.0429,0;1.3793,-2.1103,0;4.3893,4.8135,0;6.4829,1.7124,0;4.8906,5.6788,0;3.3843,1.3509,0;2.3818,-.3797,0;1.8805,-1.245,0;3.8855,2.2162,0;5.3918,6.5441,0;5.8931,7.4094,0;5.6176,2.2137,0;4.3868,3.0815,0;2.7444,-2.7463,0;2.8881,3.9497,0;4.7494,.7149,0;7.3467,.2112,0;7.1239,6.5416,0;0,3.0104,0;8.2149,1.7099,0;6.2557,5.0429,0;2.883,.4856,0;-1.3001,.2469,0;0,-.5,0;-1.3012,1.7514,0;1.3012,1.7514,0;3.1792,-1.4969,0;1.8119,-2.3609,0;1.1286,-2.5429,0;.9466,-1.8597,0;3.9567,5.0642,0;4.822,4.5629,0;6.2323,1.2798,0;6.7335,2.1451,0;5.3232,5.4282,0;4.4579,5.9295,0;3.8169,1.1003,0;2.9516,1.6015,0;2.8144,-.6303,0;1.4479,-.9944,0;3.4529,2.4668,0;4.9592,6.7948,0;6.3931,7.4087,0;5.6437,7.8428,0;5.6183,2.7137,0;4.8868,3.0808,0;-.433,3.2604,0;8.6476,1.4593,0;6.6883,4.7923,0;

Duplicates ChEBI193894_s0_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193750-0000193999/ChEBI193894_s0_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193750-0000193999/ChEBI193894_s0_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193750-0000193999/ChEBI193894_s0_p0.sdf

Formula	C₂₀H₂₇N₃O₈S
MW	469.51
InChIKey	UQTLEQZGZJYCNN-YLKJJPGGNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	59
Number_Heavy_Atoms	32
Number_Rings	1
Number_Bonds	59
Rotat_Bonds	19
Unbranched_Chain	2
Chiral_Centers	4
ONatoms	11
HB_Donor	6
HB_Acceptor	8
OpenEye_HB_Donors	7
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	6
Lipinski_HB_Acceptors	11
Lipinski_Violations	2
XLogP3	0
XLogP	-4.69
logP	1.3613
PSA	221.42
MR	115.967
ABS	0.17
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-332.43629
PM7_Total_Energy_ev	-5920.18632
PM7_Electronic_Energy_ev	-54259.89389
PM7_Dipole_Debye	3.70194
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.016
PM7_LUMO_Energy_ev	-0.563
PM7_COSMO_Area_square_ang	393.3
PM7_COSMO_Volue_cubic_ang	553.27
PM7_Electron_Affinity_ev	0.563
PM7_Ionization_Energy_ev	9.016
PM7_Energy_Gap_ev	8.453
PM7_Global_Hardness_ev	4.2265
PM7_Global_Softness_ev	0.2366023896841358
PM7_Chemical_Potential_ev	-4.7895
PM7_Electronigativity_ev	4.7895
PM7_Back_Donation_Energy_ev	-1.056625
PM7_Electrophilicity_ev	2.7137478114278952
OPENEYE_Name	(2~{R})-2-amino-5-[[(1~{S})-2-(carboxymethylamino)-1-[[(1~{S},2~{S})-1-(3-hydroxyphenyl)-2-methyl-3-oxo-propyl]sulfanylmethyl]-2-oxo-ethyl]amino]-5-oxo-pentanoic acid
SMILES	c1cc(cc(c1)O)C(C(C=O)C)SCC(C(=O)NCC(=O)O)NC(=O)CCC(C(=O)O)N
Canonical_SMILES	O=C[C@@H]([C@@H](c1cccc(c1)O)SC[C@H](C(=O)NCC(=O)O)NC(=O)CC[C@H](C(=O)O)N)C
InChI	1/C20H27N3O8S/c1-11(9-24)18(12-3-2-4-13(25)7-12)32-10-15(19(29)22-8-17(27)28)23-16(26)6-5-14(21)20(30)31/h2-4,7,9,11,14-15,18,25H,5-6,8,10,21H2,1H3,(H,22,29)(H,23,26)(H,27,28)(H,30,31)/f/h22-23,27,30H
InChI_3D	1S/C20H27N3O8S/c1-11(9-24)18(12-3-2-4-13(25)7-12)32-10-15(19(29)22-8-17(27)28)23-16(26)6-5-14(21)20(30)31/h2-4,7,9,11,14-15,18,25H,5-6,8,10,21H2,1H3,(H,22,29)(H,23,26)(H,27,28)(H,30,31)/t11-,14+,15+,18-/m0/s1
AuxInfo	1/1/N:12,1,2,3,15,13,4,14,7,16,18,5,6,20,19,8,10,17,9,11,21,22,23,24,29,25,27,30,26,28,31,32/E:(27,28)(30,31)/F:12,1,2,3,15,13,4,14,7,16,18,5,6,20,19,8,10,17,9,11,21,22,23,24,29,25,30,27,26,31,28,32/rA:59cCCCCCCCCCCCCCCCCCCCCNNNOOOOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2d4;d3s4;;;;;;;s8;s10;s13;;s5;s7s12s17;s9s16;s11s15;s20;s9s14;s8s19;d7;d8;d9;d10;d11;s6;s10;s11;s16s17;s1;s2;s3;s4;s7;s12;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s18;s19;s20;s21;s21;s22;s23;s29;s30;s31;/rC:-.8675,.4975,0;;-.8675,1.5027,0;.8675,1.5027,0;.8675,.4975,0;0,2.0104,0;2.7458,-1.7463,0;3.8881,3.9482,0;4.7508,1.7149,0;7.3482,1.2112,0;6.2571,6.0429,0;1.3793,-2.1103,0;4.3893,4.8135,0;6.4829,1.7124,0;4.8906,5.6788,0;3.3843,1.3509,0;2.3818,-.3797,0;1.8805,-1.245,0;3.8855,2.2162,0;5.3918,6.5441,0;5.8931,7.4094,0;5.6176,2.2137,0;4.3868,3.0815,0;2.7444,-2.7463,0;2.8881,3.9497,0;4.7494,.7149,0;7.3467,.2112,0;7.1239,6.5416,0;0,3.0104,0;8.2149,1.7099,0;6.2557,5.0429,0;2.883,.4856,0;-1.3001,.2469,0;0,-.5,0;-1.3012,1.7514,0;1.3012,1.7514,0;3.1792,-1.4969,0;1.8119,-2.3609,0;1.1286,-2.5429,0;.9466,-1.8597,0;3.9567,5.0642,0;4.822,4.5629,0;6.2323,1.2798,0;6.7335,2.1451,0;5.3232,5.4282,0;4.4579,5.9295,0;3.8169,1.1003,0;2.9516,1.6015,0;2.8144,-.6303,0;1.4479,-.9944,0;3.4529,2.4668,0;4.9592,6.7948,0;6.3931,7.4087,0;5.6437,7.8428,0;5.6183,2.7137,0;4.8868,3.0808,0;-.433,3.2604,0;8.6476,1.4593,0;6.6883,4.7923,0;
Duplicates	ChEBI193894_s0_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193750-0000193999/ChEBI193894_s0_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193750-0000193999/ChEBI193894_s0_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193750-0000193999/ChEBI193894_s0_p0.sdf