CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI186803_s0_p0 (101288)

Formula C₁₉H₂₅N₃O₈S

MW 455.48

InChIKey PNVFIGNJXUQATQ-OCZJGFHMNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 56

Number_Heavy_Atoms 31

Number_Rings 1

Number_Bonds 56

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 -4.84

logP 0.3805

PSA 221.42

MR 110.299

ABS 0.17

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -317.9601

PM7_Total_Energy_ev -5769.91592

PM7_Electronic_Energy_ev -50076.38373

PM7_Dipole_Debye 5.90581

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.997

PM7_LUMO_Energy_ev -0.417

PM7_COSMO_Area_square_ang 401.18

PM7_COSMO_Volue_cubic_ang 539.42

PM7_Electron_Affinity_ev 0.417

PM7_Ionization_Energy_ev 8.997

PM7_Energy_Gap_ev 8.58

PM7_Global_Hardness_ev 4.29

PM7_Global_Softness_ev 0.2331002331002331

PM7_Chemical_Potential_ev -4.707

PM7_Electronigativity_ev 4.707

PM7_Back_Donation_Energy_ev -1.0725

PM7_Electrophilicity_ev 2.582266783216783

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

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

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

InChI 1/C19H25N3O8S/c20-12(19(29)30)6-7-15(24)22-13(18(28)21-8-16(25)26)10-31-14(9-23)17(27)11-4-2-1-3-5-11/h1-5,9,12-14,17,27H,6-8,10,20H2,(H,21,28)(H,22,24)(H,25,26)(H,29,30)/f/h21-22,25,29H

InChI_3D 1S/C19H25N3O8S/c20-12(19(29)30)6-7-15(24)22-13(18(28)21-8-16(25)26)10-31-14(9-23)17(27)11-4-2-1-3-5-11/h1-5,9,12-14,17,27H,6-8,10,20H2,(H,21,28)(H,22,24)(H,25,26)(H,29,30)/t12-,13-,14-,17+/m1/s1

AuxInfo 1/1/N:1,2,3,4,5,14,12,13,7,15,6,19,18,17,8,10,16,9,11,20,21,22,23,24,26,28,30,25,27,29,31/E:(2,3)(4,5)(25,26)(29,30)/F:1,2,3,4,5,14,12,13,7,15,6,19,18,17,8,10,16,9,11,20,21,22,23,24,28,26,30,25,29,27,31/E:(2,3)(4,5)/rA:56cCCCCCCCCCCCCCCCCCCCNNNOOOOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;;;;s8;s10;s12;;s6;s7s16;s9s15;s11s14;s19;s9s13;s8s18;d7;d8;d9;d10;d11;s10;s11;s16;s15s17;s1;s2;s3;s4;s5;s7;s12;s12;s13;s13;s14;s14;s15;s15;s16;s17;s18;s19;s20;s20;s21;s22;s28;s29;s30;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;0,5.0104,0;4.5,4.8764,0;3,3.0104,0;3.866,.5104,0;7.5,5.8764,0;5.5,4.8764,0;3.866,1.5104,0;6.5,4.8764,0;2,4.0104,0;0,3.0104,0;0,4.0104,0;3,4.0104,0;7.5,4.8764,0;8.5,4.8764,0;3.866,2.5104,0;4,4.0104,0;.866,5.5104,0;4,5.7425,0;2.134,2.5104,0;3,.0104,0;8.366,6.3764,0;4.7321,.0104,0;6.634,6.3764,0;-1,3.0104,0;1,4.0104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-.433,5.2604,0;5.5,5.3764,0;5.5,4.3764,0;3.366,1.5104,0;4.366,1.5104,0;6.5,5.3764,0;6.5,4.3764,0;2,3.5104,0;2,4.5104,0;.5,3.0104,0;-.5,4.0104,0;3,4.5104,0;7.5,4.3764,0;8.75,5.3094,0;8.75,4.4434,0;4.299,2.7604,0;4.25,3.5774,0;4.7321,-.4896,0;6.634,6.8764,0;-1.25,3.4434,0;

Duplicates ChEBI186803_s0_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186750-0000186999/ChEBI186803_s0_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186750-0000186999/ChEBI186803_s0_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186750-0000186999/ChEBI186803_s0_p0.sdf

Formula	C₁₉H₂₅N₃O₈S
MW	455.48
InChIKey	PNVFIGNJXUQATQ-OCZJGFHMNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	56
Number_Heavy_Atoms	31
Number_Rings	1
Number_Bonds	56
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	-4.84
logP	0.3805
PSA	221.42
MR	110.299
ABS	0.17
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-317.9601
PM7_Total_Energy_ev	-5769.91592
PM7_Electronic_Energy_ev	-50076.38373
PM7_Dipole_Debye	5.90581
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.997
PM7_LUMO_Energy_ev	-0.417
PM7_COSMO_Area_square_ang	401.18
PM7_COSMO_Volue_cubic_ang	539.42
PM7_Electron_Affinity_ev	0.417
PM7_Ionization_Energy_ev	8.997
PM7_Energy_Gap_ev	8.58
PM7_Global_Hardness_ev	4.29
PM7_Global_Softness_ev	0.2331002331002331
PM7_Chemical_Potential_ev	-4.707
PM7_Electronigativity_ev	4.707
PM7_Back_Donation_Energy_ev	-1.0725
PM7_Electrophilicity_ev	2.582266783216783
OPENEYE_Name	(2~{R})-2-amino-5-[[(1~{S})-2-(carboxymethylamino)-1-[[(1~{S},2~{S})-1-formyl-2-hydroxy-2-phenyl-ethyl]sulfanylmethyl]-2-oxo-ethyl]amino]-5-oxo-pentanoic acid
SMILES	c1ccc(cc1)C(C(C=O)SCC(C(=O)NCC(=O)O)NC(=O)CCC(C(=O)O)N)O
Canonical_SMILES	O=C[C@H]([C@H](c1ccccc1)O)SC[C@H](C(=O)NCC(=O)O)NC(=O)CC[C@H](C(=O)O)N
InChI	1/C19H25N3O8S/c20-12(19(29)30)6-7-15(24)22-13(18(28)21-8-16(25)26)10-31-14(9-23)17(27)11-4-2-1-3-5-11/h1-5,9,12-14,17,27H,6-8,10,20H2,(H,21,28)(H,22,24)(H,25,26)(H,29,30)/f/h21-22,25,29H
InChI_3D	1S/C19H25N3O8S/c20-12(19(29)30)6-7-15(24)22-13(18(28)21-8-16(25)26)10-31-14(9-23)17(27)11-4-2-1-3-5-11/h1-5,9,12-14,17,27H,6-8,10,20H2,(H,21,28)(H,22,24)(H,25,26)(H,29,30)/t12-,13-,14-,17+/m1/s1
AuxInfo	1/1/N:1,2,3,4,5,14,12,13,7,15,6,19,18,17,8,10,16,9,11,20,21,22,23,24,26,28,30,25,27,29,31/E:(2,3)(4,5)(25,26)(29,30)/F:1,2,3,4,5,14,12,13,7,15,6,19,18,17,8,10,16,9,11,20,21,22,23,24,28,26,30,25,29,27,31/E:(2,3)(4,5)/rA:56cCCCCCCCCCCCCCCCCCCCNNNOOOOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;;;;s8;s10;s12;;s6;s7s16;s9s15;s11s14;s19;s9s13;s8s18;d7;d8;d9;d10;d11;s10;s11;s16;s15s17;s1;s2;s3;s4;s5;s7;s12;s12;s13;s13;s14;s14;s15;s15;s16;s17;s18;s19;s20;s20;s21;s22;s28;s29;s30;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;0,5.0104,0;4.5,4.8764,0;3,3.0104,0;3.866,.5104,0;7.5,5.8764,0;5.5,4.8764,0;3.866,1.5104,0;6.5,4.8764,0;2,4.0104,0;0,3.0104,0;0,4.0104,0;3,4.0104,0;7.5,4.8764,0;8.5,4.8764,0;3.866,2.5104,0;4,4.0104,0;.866,5.5104,0;4,5.7425,0;2.134,2.5104,0;3,.0104,0;8.366,6.3764,0;4.7321,.0104,0;6.634,6.3764,0;-1,3.0104,0;1,4.0104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-.433,5.2604,0;5.5,5.3764,0;5.5,4.3764,0;3.366,1.5104,0;4.366,1.5104,0;6.5,5.3764,0;6.5,4.3764,0;2,3.5104,0;2,4.5104,0;.5,3.0104,0;-.5,4.0104,0;3,4.5104,0;7.5,4.3764,0;8.75,5.3094,0;8.75,4.4434,0;4.299,2.7604,0;4.25,3.5774,0;4.7321,-.4896,0;6.634,6.8764,0;-1.25,3.4434,0;
Duplicates	ChEBI186803_s0_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186750-0000186999/ChEBI186803_s0_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186750-0000186999/ChEBI186803_s0_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186750-0000186999/ChEBI186803_s0_p0.sdf