CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI29621_s0_p7 (8738)

Formula C₂₁H₂₂N₃O₇S₂

MW 492.54

InChIKey WQQHQJCEAFGLEA-UVRUYPCVNA-M

Entry_Date 2023-11-01

Net_Charge -1

Number_Atoms 57

Number_Heavy_Atoms 33

Number_Rings 4

Number_Bonds 60

Rotat_Bonds 11

Unbranched_Chain 1

Chiral_Centers 6

ONatoms 10

HB_Donor 5

HB_Acceptor 7

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 7

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 10

Lipinski_Violations 0

XLogP3 0

XLogP 1.05

logP 1.7527

PSA 211.45

MR 131.388

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -210.57445

PM7_Total_Energy_ev -5854.93417

PM7_Electronic_Energy_ev -55225.2798

PM7_Dipole_Debye 15.55466

PM7_Point_Group C1

PM7_HOMO_Energy_ev -5.961

PM7_LUMO_Energy_ev 0.502

PM7_COSMO_Area_square_ang 382.66

PM7_COSMO_Volue_cubic_ang 543.14

PM7_Electron_Affinity_ev -0.502

PM7_Ionization_Energy_ev 5.961

PM7_Energy_Gap_ev 6.463

PM7_Global_Hardness_ev 3.2315

PM7_Global_Softness_ev 0.3094538140182578

PM7_Chemical_Potential_ev -2.7295

PM7_Electronigativity_ev 2.7295

PM7_Back_Donation_Energy_ev -0.807875

PM7_Electrophilicity_ev 1.1527417994739284

OPENEYE_Name (4~{R},5~{R},6~{R})-3-[(2~{S},4~{R})-4-[(3-carboxylatophenyl)carbamoyl]thiazolidin-3-ium-2-yl]sulfanyl-6-[(1~{R})-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate

SMILES c1cc(cc(c1)NC(=O)C2CSC([NH2+]2)SC3=C(N4C(=O)C(C4C3C)C(C)O)C(=O)[O-])C(=O)[O-]

Canonical_SMILES O=C([C@@H]1CS[C@H]([NH2+]1)SC1=C(C(=O)O)N2[C@@H]([C@H]1C)[C@@H](C2=O)[C@H](O)C)Nc1cccc(c1)C(=O)O

InChI 1/C21H23N3O7S2/c1-8-14-13(9(2)25)18(27)24(14)15(20(30)31)16(8)33-21-23-12(7-32-21)17(26)22-11-5-3-4-10(6-11)19(28)29/h3-6,8-9,12-14,21,23,25H,7H2,1-2H3,(H,22,26)(H,28,29)(H,30,31)/p-1/fC21H22N3O7S2/h22-23H/q-1

InChI_3D 1S/C21H23N3O7S2/c1-8-14-13(9(2)25)18(27)24(14)15(20(30)31)16(8)33-21-23-12(7-32-21)17(26)22-11-5-3-4-10(6-11)19(28)29/h3-6,8-9,12-14,21,23,25H,7H2,1-2H3,(H,22,26)(H,28,29)(H,30,31)/p+1/t8-,9-,12+,13+,14+,21+/m1/s1

AuxInfo 1/1/N:19,20,1,2,3,4,13,14,21,5,6,16,15,17,7,8,12,9,10,11,18,24,22,23,31,28,25,26,29,27,30,32,33/E:(28,29)(30,31)/F:m/E:m/rA:55cCCCCCCCCCCCCCCCCCCCCCN+NNOOOOO-O-OSSHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2d4;d3s4;;d7;;s5;s7;;;s8;s9;s12s13;s14s15;;s14;;s15s20;s16s18;s7s9s17;s6s12;d9;d10;d11;d12;s10;s11;s21;s13s18;s8s18;s1;s2;s3;s4;s13;s13;s14;s15;s16;s17;s18;s19;s19;s19;s20;s20;s20;s21;s22;s24;s31;s22;/rC:2.313,6.5556,0;3.1238,7.141,0;2.4181,5.5559,0;4.1436,5.7372,0;4.0385,6.7369,0;3.3339,5.1416,0;-.5881,-.8091,0;;-2.5392,-.4999,0;4.8467,7.3259,0;-.2793,-1.7602,0;2.6294,3.5593,0;3.1197,.8673,0;-.5878,.8091,0;-2.5392,.5002,0;2.8124,1.8189,0;-1.5391,.5002,0;1.5001,.8658,0;-1.2994,2.4079,0;-4.5392,.5002,0;-3.5392,.5002,0;1.811,1.818,0;-1.5392,-.4999,0;3.4385,4.1471,0;-3.2463,-1.207,0;4.7407,8.3202,0;-.9485,-2.5032,0;1.7159,3.9661,0;5.7608,6.9205,0;.6989,-1.9683,0;-3.5392,-.4998,0;2.313,.2759,0;1,-.0001,0;1.8566,6.7596,0;3.0715,7.6383,0;2.0127,5.2632,0;4.601,5.5352,0;3.5764,1.0708,0;3.3707,.4348,0;-.1548,1.0591,0;-2.5392,1.0002,0;3.3015,1.9224,0;-1.1346,.2062,0;1.0435,1.0696,0;-.8426,2.6112,0;-1.7562,2.2046,0;-1.5027,2.8647,0;-4.5392,.0002,0;-4.5392,1.0002,0;-5.0392,.5002,0;-3.5392,1.0002,0;1.322,1.9223,0;3.8952,3.9437,0;-3.9722,-.7498,0;1.8632,2.3153,0;

Duplicates ChEBI29621_s0_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000029500-0000029749/ChEBI29621_s0_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000029500-0000029749/ChEBI29621_s0_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000029500-0000029749/ChEBI29621_s0_p7.sdf

Formula	C₂₁H₂₂N₃O₇S₂
MW	492.54
InChIKey	WQQHQJCEAFGLEA-UVRUYPCVNA-M
Entry_Date	2023-11-01
Net_Charge	-1
Number_Atoms	57
Number_Heavy_Atoms	33
Number_Rings	4
Number_Bonds	60
Rotat_Bonds	11
Unbranched_Chain	1
Chiral_Centers	6
ONatoms	10
HB_Donor	5
HB_Acceptor	7
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	7
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	10
Lipinski_Violations	0
XLogP3	0
XLogP	1.05
logP	1.7527
PSA	211.45
MR	131.388
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-210.57445
PM7_Total_Energy_ev	-5854.93417
PM7_Electronic_Energy_ev	-55225.2798
PM7_Dipole_Debye	15.55466
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-5.961
PM7_LUMO_Energy_ev	0.502
PM7_COSMO_Area_square_ang	382.66
PM7_COSMO_Volue_cubic_ang	543.14
PM7_Electron_Affinity_ev	-0.502
PM7_Ionization_Energy_ev	5.961
PM7_Energy_Gap_ev	6.463
PM7_Global_Hardness_ev	3.2315
PM7_Global_Softness_ev	0.3094538140182578
PM7_Chemical_Potential_ev	-2.7295
PM7_Electronigativity_ev	2.7295
PM7_Back_Donation_Energy_ev	-0.807875
PM7_Electrophilicity_ev	1.1527417994739284
OPENEYE_Name	(4~{R},5~{R},6~{R})-3-[(2~{S},4~{R})-4-[(3-carboxylatophenyl)carbamoyl]thiazolidin-3-ium-2-yl]sulfanyl-6-[(1~{R})-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
SMILES	c1cc(cc(c1)NC(=O)C2CSC([NH2+]2)SC3=C(N4C(=O)C(C4C3C)C(C)O)C(=O)[O-])C(=O)[O-]
Canonical_SMILES	O=C([C@@H]1CS[C@H]([NH2+]1)SC1=C(C(=O)O)N2[C@@H]([C@H]1C)[C@@H](C2=O)[C@H](O)C)Nc1cccc(c1)C(=O)O
InChI	1/C21H23N3O7S2/c1-8-14-13(9(2)25)18(27)24(14)15(20(30)31)16(8)33-21-23-12(7-32-21)17(26)22-11-5-3-4-10(6-11)19(28)29/h3-6,8-9,12-14,21,23,25H,7H2,1-2H3,(H,22,26)(H,28,29)(H,30,31)/p-1/fC21H22N3O7S2/h22-23H/q-1
InChI_3D	1S/C21H23N3O7S2/c1-8-14-13(9(2)25)18(27)24(14)15(20(30)31)16(8)33-21-23-12(7-32-21)17(26)22-11-5-3-4-10(6-11)19(28)29/h3-6,8-9,12-14,21,23,25H,7H2,1-2H3,(H,22,26)(H,28,29)(H,30,31)/p+1/t8-,9-,12+,13+,14+,21+/m1/s1
AuxInfo	1/1/N:19,20,1,2,3,4,13,14,21,5,6,16,15,17,7,8,12,9,10,11,18,24,22,23,31,28,25,26,29,27,30,32,33/E:(28,29)(30,31)/F:m/E:m/rA:55cCCCCCCCCCCCCCCCCCCCCCN+NNOOOOO-O-OSSHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2d4;d3s4;;d7;;s5;s7;;;s8;s9;s12s13;s14s15;;s14;;s15s20;s16s18;s7s9s17;s6s12;d9;d10;d11;d12;s10;s11;s21;s13s18;s8s18;s1;s2;s3;s4;s13;s13;s14;s15;s16;s17;s18;s19;s19;s19;s20;s20;s20;s21;s22;s24;s31;s22;/rC:2.313,6.5556,0;3.1238,7.141,0;2.4181,5.5559,0;4.1436,5.7372,0;4.0385,6.7369,0;3.3339,5.1416,0;-.5881,-.8091,0;;-2.5392,-.4999,0;4.8467,7.3259,0;-.2793,-1.7602,0;2.6294,3.5593,0;3.1197,.8673,0;-.5878,.8091,0;-2.5392,.5002,0;2.8124,1.8189,0;-1.5391,.5002,0;1.5001,.8658,0;-1.2994,2.4079,0;-4.5392,.5002,0;-3.5392,.5002,0;1.811,1.818,0;-1.5392,-.4999,0;3.4385,4.1471,0;-3.2463,-1.207,0;4.7407,8.3202,0;-.9485,-2.5032,0;1.7159,3.9661,0;5.7608,6.9205,0;.6989,-1.9683,0;-3.5392,-.4998,0;2.313,.2759,0;1,-.0001,0;1.8566,6.7596,0;3.0715,7.6383,0;2.0127,5.2632,0;4.601,5.5352,0;3.5764,1.0708,0;3.3707,.4348,0;-.1548,1.0591,0;-2.5392,1.0002,0;3.3015,1.9224,0;-1.1346,.2062,0;1.0435,1.0696,0;-.8426,2.6112,0;-1.7562,2.2046,0;-1.5027,2.8647,0;-4.5392,.0002,0;-4.5392,1.0002,0;-5.0392,.5002,0;-3.5392,1.0002,0;1.322,1.9223,0;3.8952,3.9437,0;-3.9722,-.7498,0;1.8632,2.3153,0;
Duplicates	ChEBI29621_s0_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000029500-0000029749/ChEBI29621_s0_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000029500-0000029749/ChEBI29621_s0_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000029500-0000029749/ChEBI29621_s0_p7.sdf