CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI193900_s0_p0 (107233)

Formula C₂₀H₂₇N₃O₈S

MW 469.51

InChIKey QUXAYFPZXJUNFR-MRXGIOSZNA-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 3

Chiral_Centers 3

ONatoms 11

HB_Donor 5

HB_Acceptor 7

OpenEye_HB_Donors 6

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 11

Lipinski_Violations 1

XLogP3 0

XLogP -4.37

logP 1.4183

PSA 210.42

MR 115.629

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -317.15276

PM7_Total_Energy_ev -5919.72404

PM7_Electronic_Energy_ev -51861.06479

PM7_Dipole_Debye 6.887

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.665

PM7_LUMO_Energy_ev -0.139

PM7_COSMO_Area_square_ang 432.11

PM7_COSMO_Volue_cubic_ang 558.04

PM7_Electron_Affinity_ev 0.139

PM7_Ionization_Energy_ev 8.665

PM7_Energy_Gap_ev 8.526

PM7_Global_Hardness_ev 4.263

PM7_Global_Softness_ev 0.23457658925639222

PM7_Chemical_Potential_ev -4.402

PM7_Electronigativity_ev 4.402

PM7_Back_Donation_Energy_ev -1.06575

PM7_Electrophilicity_ev 2.2727661271405113

OPENEYE_Name (2~{R})-2-amino-5-[[(1~{S})-2-(carboxymethylamino)-1-[[(1~{R})-1-(4-methoxyphenyl)-3-oxo-propyl]sulfanylmethyl]-2-oxo-ethyl]amino]-5-oxo-pentanoic acid

SMILES c1cc(ccc1C(CC=O)SCC(C(=O)NCC(=O)O)NC(=O)CCC(C(=O)O)N)OC

Canonical_SMILES O=CC[C@H](c1ccc(cc1)OC)SC[C@H](C(=O)NCC(=O)O)NC(=O)CC[C@H](C(=O)O)N

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

InChI_3D 1S/C20H27N3O8S/c1-31-13-4-2-12(3-5-13)16(8-9-24)32-11-15(19(28)22-10-18(26)27)23-17(25)7-6-14(21)20(29)30/h2-5,9,14-16H,6-8,10-11,21H2,1H3,(H,22,28)(H,23,25)(H,26,27)(H,29,30)/t14-,15-,16-/m1/s1

AuxInfo 1/1/N:12,1,2,3,4,16,14,13,7,15,17,5,6,20,19,18,8,10,9,11,21,22,23,24,25,27,29,26,28,30,31,32/E:(2,3)(4,5)(26,27)(29,30)/F:12,1,2,3,4,16,14,13,7,15,17,5,6,20,19,18,8,10,9,11,21,22,23,24,25,29,27,26,30,28,31,32/E:(2,3)(4,5)/rA:59cCCCCCCCCCCCCCCCCCCCCNNNOOOOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;;;;;;s7;s8;s10;s14;;s5s13;s9s17;s11s16;s20;s9s15;s8s19;d7;d8;d9;d10;d11;s10;s11;s6s12;s17s18;s1;s2;s3;s4;s7;s12;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s19;s20;s21;s21;s22;s23;s29;s30;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;0,-3,0;3.866,.5,0;3,-2,0;3.866,-4.5,0;4.866,3.5,0;-.866,3.5104,0;0,-2,0;3.866,1.5,0;3.866,-3.5,0;3.866,2.5,0;2,-1,0;0,-1,0;3,-1,0;3.866,3.5,0;3.866,4.5,0;3.866,-2.5,0;3,0,0;-.866,-3.5,0;4.7321,0,0;2.134,-2.5,0;3,-5,0;5.366,4.366,0;4.7321,-5,0;5.366,2.634,0;0,3.0104,0;1,-1,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;.433,-3.25,0;-1.116,3.0774,0;-.616,3.9434,0;-1.299,3.7604,0;-.5,-2,0;.5,-2,0;4.366,1.5,0;3.366,1.5,0;3.366,-3.5,0;4.366,-3.5,0;4.366,2.5,0;3.366,2.5,0;2,-1.5,0;2,-.5,0;-.5,-1,0;3.5,-1,0;3.366,3.5,0;4.299,4.75,0;3.433,4.75,0;4.299,-2.25,0;2.567,.25,0;4.7321,-5.5,0;5.866,2.634,0;

Duplicates ChEBI193900_s0_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193750-0000193999/ChEBI193900_s0_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193750-0000193999/ChEBI193900_s0_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193750-0000193999/ChEBI193900_s0_p0.sdf

Formula	C₂₀H₂₇N₃O₈S
MW	469.51
InChIKey	QUXAYFPZXJUNFR-MRXGIOSZNA-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	3
Chiral_Centers	3
ONatoms	11
HB_Donor	5
HB_Acceptor	7
OpenEye_HB_Donors	6
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	11
Lipinski_Violations	1
XLogP3	0
XLogP	-4.37
logP	1.4183
PSA	210.42
MR	115.629
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-317.15276
PM7_Total_Energy_ev	-5919.72404
PM7_Electronic_Energy_ev	-51861.06479
PM7_Dipole_Debye	6.887
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.665
PM7_LUMO_Energy_ev	-0.139
PM7_COSMO_Area_square_ang	432.11
PM7_COSMO_Volue_cubic_ang	558.04
PM7_Electron_Affinity_ev	0.139
PM7_Ionization_Energy_ev	8.665
PM7_Energy_Gap_ev	8.526
PM7_Global_Hardness_ev	4.263
PM7_Global_Softness_ev	0.23457658925639222
PM7_Chemical_Potential_ev	-4.402
PM7_Electronigativity_ev	4.402
PM7_Back_Donation_Energy_ev	-1.06575
PM7_Electrophilicity_ev	2.2727661271405113
OPENEYE_Name	(2~{R})-2-amino-5-[[(1~{S})-2-(carboxymethylamino)-1-[[(1~{R})-1-(4-methoxyphenyl)-3-oxo-propyl]sulfanylmethyl]-2-oxo-ethyl]amino]-5-oxo-pentanoic acid
SMILES	c1cc(ccc1C(CC=O)SCC(C(=O)NCC(=O)O)NC(=O)CCC(C(=O)O)N)OC
Canonical_SMILES	O=CC[C@H](c1ccc(cc1)OC)SC[C@H](C(=O)NCC(=O)O)NC(=O)CC[C@H](C(=O)O)N
InChI	1/C20H27N3O8S/c1-31-13-4-2-12(3-5-13)16(8-9-24)32-11-15(19(28)22-10-18(26)27)23-17(25)7-6-14(21)20(29)30/h2-5,9,14-16H,6-8,10-11,21H2,1H3,(H,22,28)(H,23,25)(H,26,27)(H,29,30)/f/h22-23,26,29H
InChI_3D	1S/C20H27N3O8S/c1-31-13-4-2-12(3-5-13)16(8-9-24)32-11-15(19(28)22-10-18(26)27)23-17(25)7-6-14(21)20(29)30/h2-5,9,14-16H,6-8,10-11,21H2,1H3,(H,22,28)(H,23,25)(H,26,27)(H,29,30)/t14-,15-,16-/m1/s1
AuxInfo	1/1/N:12,1,2,3,4,16,14,13,7,15,17,5,6,20,19,18,8,10,9,11,21,22,23,24,25,27,29,26,28,30,31,32/E:(2,3)(4,5)(26,27)(29,30)/F:12,1,2,3,4,16,14,13,7,15,17,5,6,20,19,18,8,10,9,11,21,22,23,24,25,29,27,26,30,28,31,32/E:(2,3)(4,5)/rA:59cCCCCCCCCCCCCCCCCCCCCNNNOOOOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;;;;;;s7;s8;s10;s14;;s5s13;s9s17;s11s16;s20;s9s15;s8s19;d7;d8;d9;d10;d11;s10;s11;s6s12;s17s18;s1;s2;s3;s4;s7;s12;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s19;s20;s21;s21;s22;s23;s29;s30;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;0,-3,0;3.866,.5,0;3,-2,0;3.866,-4.5,0;4.866,3.5,0;-.866,3.5104,0;0,-2,0;3.866,1.5,0;3.866,-3.5,0;3.866,2.5,0;2,-1,0;0,-1,0;3,-1,0;3.866,3.5,0;3.866,4.5,0;3.866,-2.5,0;3,0,0;-.866,-3.5,0;4.7321,0,0;2.134,-2.5,0;3,-5,0;5.366,4.366,0;4.7321,-5,0;5.366,2.634,0;0,3.0104,0;1,-1,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;.433,-3.25,0;-1.116,3.0774,0;-.616,3.9434,0;-1.299,3.7604,0;-.5,-2,0;.5,-2,0;4.366,1.5,0;3.366,1.5,0;3.366,-3.5,0;4.366,-3.5,0;4.366,2.5,0;3.366,2.5,0;2,-1.5,0;2,-.5,0;-.5,-1,0;3.5,-1,0;3.366,3.5,0;4.299,4.75,0;3.433,4.75,0;4.299,-2.25,0;2.567,.25,0;4.7321,-5.5,0;5.866,2.634,0;
Duplicates	ChEBI193900_s0_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193750-0000193999/ChEBI193900_s0_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193750-0000193999/ChEBI193900_s0_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193750-0000193999/ChEBI193900_s0_p0.sdf