CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI190908_s0_p0 (104791)

Formula C₂₀H₂₇N₃O₈S

MW 469.51

InChIKey ANKRFOYLRUGMKS-BWFYOYSPNA-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 7

Lipinski_HB_Donors 6

Lipinski_HB_Acceptors 11

Lipinski_Violations 2

XLogP3 0

XLogP -4.45

logP 0.7706

PSA 221.42

MR 115.144

ABS 0.17

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -317.37933

PM7_Total_Energy_ev -5919.67776

PM7_Electronic_Energy_ev -51648.3649

PM7_Dipole_Debye 5.86145

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.833

PM7_LUMO_Energy_ev -0.45

PM7_COSMO_Area_square_ang 437.48

PM7_COSMO_Volue_cubic_ang 543.86

PM7_Electron_Affinity_ev 0.45

PM7_Ionization_Energy_ev 8.833

PM7_Energy_Gap_ev 8.383

PM7_Global_Hardness_ev 4.1915

PM7_Global_Softness_ev 0.23857807467493738

PM7_Chemical_Potential_ev -4.6415

PM7_Electronigativity_ev 4.6415

PM7_Back_Donation_Energy_ev -1.047875

PM7_Electrophilicity_ev 2.5699060300608374

OPENEYE_Name (2~{R})-2-amino-5-[[(1~{S})-2-(carboxymethylamino)-1-[[(1~{R},2~{S})-1-formyl-2-hydroxy-1-methyl-2-phenyl-ethyl]sulfanylmethyl]-2-oxo-ethyl]amino]-5-oxo-pentanoic acid

SMILES c1ccc(cc1)C(C(C=O)(C)SCC(C(=O)NCC(=O)O)NC(=O)CCC(C(=O)O)N)O

Canonical_SMILES O=C[C@@]([C@H](c1ccccc1)O)(SC[C@H](C(=O)NCC(=O)O)NC(=O)CC[C@H](C(=O)O)N)C

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

InChI_3D 1S/C20H27N3O8S/c1-20(11-24,17(28)12-5-3-2-4-6-12)32-10-14(18(29)22-9-16(26)27)23-15(25)8-7-13(21)19(30)31/h2-6,11,13-14,17,28H,7-10,21H2,1H3,(H,22,29)(H,23,25)(H,26,27)(H,30,31)/t13-,14-,17+,20+/m1/s1

AuxInfo 1/1/N:12,1,2,3,4,5,15,13,14,16,7,6,19,18,8,10,17,9,11,20,21,22,23,24,25,27,29,31,26,28,30,32/E:(3,4)(5,6)(26,27)(30,31)/F:12,1,2,3,4,5,15,13,14,16,7,6,19,18,8,10,17,9,11,20,21,22,23,24,25,29,27,31,26,30,28,32/E:(3,4)(5,6)/rA:59cCCCCCCCCCCCCCCCCCCCCNNNOOOOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;;;;;s8;s10;s13;;s6;s9s16;s11s15;s7s12s17;s19;s9s14;s8s18;d7;d8;d9;d10;d11;s10;s11;s17;s16s20;s1;s2;s3;s4;s5;s7;s12;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s18;s19;s21;s21;s22;s23;s29;s30;s31;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;-1,4.7604,0;3.866,3.2604,0;3,5.7604,0;3.866,8.2604,0;4.866,.2604,0;0,5.7604,0;3.866,2.2604,0;3.866,7.2604,0;3.866,1.2604,0;2,4.7604,0;0,3.7604,0;3,4.7604,0;3.866,.2604,0;0,4.7604,0;3.866,-.7396,0;3.866,6.2604,0;3,3.7604,0;-1.5,5.6264,0;4.7321,3.7604,0;2.134,6.2604,0;3,8.7604,0;5.366,-.6056,0;4.732,8.7604,0;5.366,1.1264,0;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;-1.25,4.3274,0;-.5,5.7604,0;.5,5.7604,0;0,6.2604,0;4.366,2.2604,0;3.366,2.2604,0;3.366,7.2604,0;4.366,7.2604,0;4.366,1.2604,0;3.366,1.2604,0;2,4.2604,0;2,5.2604,0;-.5,3.7604,0;3.5,4.7604,0;3.366,.2604,0;4.299,-.9896,0;3.433,-.9896,0;4.299,6.0104,0;2.567,3.5104,0;4.732,9.2604,0;5.866,1.1264,0;1.25,3.3274,0;

Duplicates ChEBI190908_s0_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190750-0000190999/ChEBI190908_s0_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190750-0000190999/ChEBI190908_s0_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190750-0000190999/ChEBI190908_s0_p0.sdf

Formula	C₂₀H₂₇N₃O₈S
MW	469.51
InChIKey	ANKRFOYLRUGMKS-BWFYOYSPNA-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	7
Lipinski_HB_Donors	6
Lipinski_HB_Acceptors	11
Lipinski_Violations	2
XLogP3	0
XLogP	-4.45
logP	0.7706
PSA	221.42
MR	115.144
ABS	0.17
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-317.37933
PM7_Total_Energy_ev	-5919.67776
PM7_Electronic_Energy_ev	-51648.3649
PM7_Dipole_Debye	5.86145
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.833
PM7_LUMO_Energy_ev	-0.45
PM7_COSMO_Area_square_ang	437.48
PM7_COSMO_Volue_cubic_ang	543.86
PM7_Electron_Affinity_ev	0.45
PM7_Ionization_Energy_ev	8.833
PM7_Energy_Gap_ev	8.383
PM7_Global_Hardness_ev	4.1915
PM7_Global_Softness_ev	0.23857807467493738
PM7_Chemical_Potential_ev	-4.6415
PM7_Electronigativity_ev	4.6415
PM7_Back_Donation_Energy_ev	-1.047875
PM7_Electrophilicity_ev	2.5699060300608374
OPENEYE_Name	(2~{R})-2-amino-5-[[(1~{S})-2-(carboxymethylamino)-1-[[(1~{R},2~{S})-1-formyl-2-hydroxy-1-methyl-2-phenyl-ethyl]sulfanylmethyl]-2-oxo-ethyl]amino]-5-oxo-pentanoic acid
SMILES	c1ccc(cc1)C(C(C=O)(C)SCC(C(=O)NCC(=O)O)NC(=O)CCC(C(=O)O)N)O
Canonical_SMILES	O=C[C@@]([C@H](c1ccccc1)O)(SC[C@H](C(=O)NCC(=O)O)NC(=O)CC[C@H](C(=O)O)N)C
InChI	1/C20H27N3O8S/c1-20(11-24,17(28)12-5-3-2-4-6-12)32-10-14(18(29)22-9-16(26)27)23-15(25)8-7-13(21)19(30)31/h2-6,11,13-14,17,28H,7-10,21H2,1H3,(H,22,29)(H,23,25)(H,26,27)(H,30,31)/f/h22-23,26,30H
InChI_3D	1S/C20H27N3O8S/c1-20(11-24,17(28)12-5-3-2-4-6-12)32-10-14(18(29)22-9-16(26)27)23-15(25)8-7-13(21)19(30)31/h2-6,11,13-14,17,28H,7-10,21H2,1H3,(H,22,29)(H,23,25)(H,26,27)(H,30,31)/t13-,14-,17+,20+/m1/s1
AuxInfo	1/1/N:12,1,2,3,4,5,15,13,14,16,7,6,19,18,8,10,17,9,11,20,21,22,23,24,25,27,29,31,26,28,30,32/E:(3,4)(5,6)(26,27)(30,31)/F:12,1,2,3,4,5,15,13,14,16,7,6,19,18,8,10,17,9,11,20,21,22,23,24,25,29,27,31,26,30,28,32/E:(3,4)(5,6)/rA:59cCCCCCCCCCCCCCCCCCCCCNNNOOOOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;;;;;s8;s10;s13;;s6;s9s16;s11s15;s7s12s17;s19;s9s14;s8s18;d7;d8;d9;d10;d11;s10;s11;s17;s16s20;s1;s2;s3;s4;s5;s7;s12;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s18;s19;s21;s21;s22;s23;s29;s30;s31;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;-1,4.7604,0;3.866,3.2604,0;3,5.7604,0;3.866,8.2604,0;4.866,.2604,0;0,5.7604,0;3.866,2.2604,0;3.866,7.2604,0;3.866,1.2604,0;2,4.7604,0;0,3.7604,0;3,4.7604,0;3.866,.2604,0;0,4.7604,0;3.866,-.7396,0;3.866,6.2604,0;3,3.7604,0;-1.5,5.6264,0;4.7321,3.7604,0;2.134,6.2604,0;3,8.7604,0;5.366,-.6056,0;4.732,8.7604,0;5.366,1.1264,0;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;-1.25,4.3274,0;-.5,5.7604,0;.5,5.7604,0;0,6.2604,0;4.366,2.2604,0;3.366,2.2604,0;3.366,7.2604,0;4.366,7.2604,0;4.366,1.2604,0;3.366,1.2604,0;2,4.2604,0;2,5.2604,0;-.5,3.7604,0;3.5,4.7604,0;3.366,.2604,0;4.299,-.9896,0;3.433,-.9896,0;4.299,6.0104,0;2.567,3.5104,0;4.732,9.2604,0;5.866,1.1264,0;1.25,3.3274,0;
Duplicates	ChEBI190908_s0_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190750-0000190999/ChEBI190908_s0_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190750-0000190999/ChEBI190908_s0_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190750-0000190999/ChEBI190908_s0_p0.sdf