CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI186803_s0_p7 (101289)

Formula C₁₉H₂₄N₃O₈S

MW 454.47

InChIKey PNVFIGNJXUQATQ-ZZSAJSLGNA-M

Entry_Date 2023-11-01

Net_Charge -1

Number_Atoms 57

Number_Heavy_Atoms 31

Number_Rings 1

Number_Bonds 57

Rotat_Bonds 19

Unbranched_Chain 2

Chiral_Centers 4

ONatoms 11

HB_Donor 6

HB_Acceptor 8

OpenEye_HB_Donors 6

OpenEye_HB_Acceptors 8

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 11

Lipinski_Violations 1

XLogP3 0

XLogP -3.41

logP -1.0366

PSA 223.04

MR 111.557

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -363.86595

PM7_Total_Energy_ev -5758.42189

PM7_Electronic_Energy_ev -49168.78547

PM7_Dipole_Debye 5.80698

PM7_Point_Group C1

PM7_HOMO_Energy_ev -6.099

PM7_LUMO_Energy_ev 1.424

PM7_COSMO_Area_square_ang 408.12

PM7_COSMO_Volue_cubic_ang 517.53

PM7_Electron_Affinity_ev -1.424

PM7_Ionization_Energy_ev 6.099

PM7_Energy_Gap_ev 7.523

PM7_Global_Hardness_ev 3.7615

PM7_Global_Softness_ev 0.2658513890735079

PM7_Chemical_Potential_ev -2.3375

PM7_Electronigativity_ev 2.3375

PM7_Back_Donation_Energy_ev -0.940375

PM7_Electrophilicity_ev 0.7262935331649608

OPENEYE_Name (2~{R})-2-azaniumyl-5-[[(1~{S})-2-(carboxylatomethylamino)-1-[[(1~{S},2~{S})-1-formyl-2-hydroxy-2-phenyl-ethyl]sulfanylmethyl]-2-oxo-ethyl]amino]-5-oxo-pentanoate

SMILES c1ccc(cc1)C(C(C=O)SCC(C(=O)NCC(=O)[O-])NC(=O)CCC(C(=O)[O-])[NH3+])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)[NH3+]

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)/p-1/fC19H24N3O8S/h20-22H/q-1

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)/p+1/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:m/E:m/rA:55cCCCCCCCCCCCCCCCCCCCN+NNOOOOOO-O-OSHHHHHHHHHHHHHHHHHHHHHHHH/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;s30;s20;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;0,5.0104,0;3.866,2.5104,0;3,5.0104,0;3.866,7.5104,0;4.866,-.4896,0;3.866,1.5104,0;3.866,6.5104,0;3.866,.5104,0;2,4.0104,0;0,3.0104,0;0,4.0104,0;3,4.0104,0;3.866,-.4896,0;3.866,-1.4896,0;3.866,5.5104,0;3,3.0104,0;-.866,5.5104,0;4.7321,3.0104,0;2.134,5.5104,0;3,8.0104,0;5.366,.3764,0;4.732,8.0104,0;5.366,-1.3556,0;-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;4.366,1.5104,0;3.366,1.5104,0;3.366,6.5104,0;4.366,6.5104,0;3.366,.5104,0;4.366,.5104,0;2,3.5104,0;2,4.5104,0;.5,3.0104,0;-.5,4.0104,0;3.5,4.0104,0;3.366,-.4896,0;3.366,-1.4896,0;4.366,-1.4896,0;4.299,5.2604,0;2.567,2.7604,0;-1.25,3.4434,0;3.866,-1.9896,0;

Duplicates ChEBI186803_s0_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186750-0000186999/ChEBI186803_s0_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186750-0000186999/ChEBI186803_s0_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186750-0000186999/ChEBI186803_s0_p7.sdf

Formula	C₁₉H₂₄N₃O₈S
MW	454.47
InChIKey	PNVFIGNJXUQATQ-ZZSAJSLGNA-M
Entry_Date	2023-11-01
Net_Charge	-1
Number_Atoms	57
Number_Heavy_Atoms	31
Number_Rings	1
Number_Bonds	57
Rotat_Bonds	19
Unbranched_Chain	2
Chiral_Centers	4
ONatoms	11
HB_Donor	6
HB_Acceptor	8
OpenEye_HB_Donors	6
OpenEye_HB_Acceptors	8
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	11
Lipinski_Violations	1
XLogP3	0
XLogP	-3.41
logP	-1.0366
PSA	223.04
MR	111.557
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-363.86595
PM7_Total_Energy_ev	-5758.42189
PM7_Electronic_Energy_ev	-49168.78547
PM7_Dipole_Debye	5.80698
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-6.099
PM7_LUMO_Energy_ev	1.424
PM7_COSMO_Area_square_ang	408.12
PM7_COSMO_Volue_cubic_ang	517.53
PM7_Electron_Affinity_ev	-1.424
PM7_Ionization_Energy_ev	6.099
PM7_Energy_Gap_ev	7.523
PM7_Global_Hardness_ev	3.7615
PM7_Global_Softness_ev	0.2658513890735079
PM7_Chemical_Potential_ev	-2.3375
PM7_Electronigativity_ev	2.3375
PM7_Back_Donation_Energy_ev	-0.940375
PM7_Electrophilicity_ev	0.7262935331649608
OPENEYE_Name	(2~{R})-2-azaniumyl-5-[[(1~{S})-2-(carboxylatomethylamino)-1-[[(1~{S},2~{S})-1-formyl-2-hydroxy-2-phenyl-ethyl]sulfanylmethyl]-2-oxo-ethyl]amino]-5-oxo-pentanoate
SMILES	c1ccc(cc1)C(C(C=O)SCC(C(=O)NCC(=O)[O-])NC(=O)CCC(C(=O)[O-])[NH3+])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)[NH3+]
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)/p-1/fC19H24N3O8S/h20-22H/q-1
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)/p+1/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:m/E:m/rA:55cCCCCCCCCCCCCCCCCCCCN+NNOOOOOO-O-OSHHHHHHHHHHHHHHHHHHHHHHHH/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;s30;s20;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;0,5.0104,0;3.866,2.5104,0;3,5.0104,0;3.866,7.5104,0;4.866,-.4896,0;3.866,1.5104,0;3.866,6.5104,0;3.866,.5104,0;2,4.0104,0;0,3.0104,0;0,4.0104,0;3,4.0104,0;3.866,-.4896,0;3.866,-1.4896,0;3.866,5.5104,0;3,3.0104,0;-.866,5.5104,0;4.7321,3.0104,0;2.134,5.5104,0;3,8.0104,0;5.366,.3764,0;4.732,8.0104,0;5.366,-1.3556,0;-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;4.366,1.5104,0;3.366,1.5104,0;3.366,6.5104,0;4.366,6.5104,0;3.366,.5104,0;4.366,.5104,0;2,3.5104,0;2,4.5104,0;.5,3.0104,0;-.5,4.0104,0;3.5,4.0104,0;3.366,-.4896,0;3.366,-1.4896,0;4.366,-1.4896,0;4.299,5.2604,0;2.567,2.7604,0;-1.25,3.4434,0;3.866,-1.9896,0;
Duplicates	ChEBI186803_s0_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186750-0000186999/ChEBI186803_s0_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186750-0000186999/ChEBI186803_s0_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186750-0000186999/ChEBI186803_s0_p7.sdf