CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI29621_s0_p0 (8737)

Formula C₂₁H₂₃N₃O₇S₂

MW 493.55

InChIKey WQQHQJCEAFGLEA-GWXWWCRQNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 56

Number_Heavy_Atoms 33

Number_Rings 4

Number_Bonds 59

Rotat_Bonds 11

Unbranched_Chain 1

Chiral_Centers 6

ONatoms 10

HB_Donor 5

HB_Acceptor 7

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 10

Lipinski_Violations 0

XLogP3 0

XLogP -0.37

logP 1.5385

PSA 206.87

MR 130.425

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -207.41597

PM7_Total_Energy_ev -5868.15452

PM7_Electronic_Energy_ev -54452.6761

PM7_Dipole_Debye 8.5118

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.938

PM7_LUMO_Energy_ev -1.367

PM7_COSMO_Area_square_ang 411.36

PM7_COSMO_Volue_cubic_ang 549.44

PM7_Electron_Affinity_ev 1.367

PM7_Ionization_Energy_ev 8.938

PM7_Energy_Gap_ev 7.571

PM7_Global_Hardness_ev 3.7855

PM7_Global_Softness_ev 0.2641658961828028

PM7_Chemical_Potential_ev -5.1525

PM7_Electronigativity_ev 5.1525

PM7_Back_Donation_Energy_ev -0.946375

PM7_Electrophilicity_ev 3.506571952185973

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

SMILES c1cc(cc(c1)NC(=O)C2CSC(N2)SC3=C(N4C(=O)C(C4C3C)C(C)O)C(=O)O)C(=O)O

Canonical_SMILES O=C([C@@H]1CS[C@H](N1)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)/f/h22,28,30H

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)/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:19,20,1,2,3,4,13,14,21,5,6,16,15,17,7,8,12,9,10,11,18,24,22,23,31,28,25,29,26,30,27,32,33/rA:56cCCCCCCCCCCCCCCCCCCCCCNNNOOOOOOOSSHHHHHHHHHHHHHHHHHHHHHHH/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;s29;s30;s31;/rC:2.3914,5.8097,0;3.2022,6.3951,0;2.4965,4.81,0;4.222,4.9913,0;4.1169,5.991,0;3.4123,4.3957,0;-.5881,-.8091,0;;-2.5392,-.4999,0;4.9251,6.58,0;-.2793,-1.7602,0;2.7078,2.8134,0;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;-5.2892,.5002,0;-4.2892,.5002,0;1.811,1.818,0;-1.5392,-.4999,0;3.5168,3.4012,0;-3.2463,-1.207,0;4.8191,7.5744,0;-.9485,-2.5032,0;1.7943,3.2202,0;5.8392,6.1746,0;.6989,-1.9683,0;-4.2892,1.5002,0;2.313,.2759,0;1,-.0001,0;1.935,6.0137,0;3.1499,6.8924,0;2.0911,4.5173,0;4.6794,4.7893,0;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;-5.2892,1.0002,0;-5.2892,.0002,0;-5.7892,.5002,0;-4.2892,.0002,0;1.5172,2.2226,0;3.9736,3.1978,0;6.2433,6.4691,0;.8533,-2.4439,0;-3.8562,1.7502,0;

Duplicates ChEBI29621_s0_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000029500-0000029749/ChEBI29621_s0_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000029500-0000029749/ChEBI29621_s0_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000029500-0000029749/ChEBI29621_s0_p0.sdf

Formula	C₂₁H₂₃N₃O₇S₂
MW	493.55
InChIKey	WQQHQJCEAFGLEA-GWXWWCRQNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	56
Number_Heavy_Atoms	33
Number_Rings	4
Number_Bonds	59
Rotat_Bonds	11
Unbranched_Chain	1
Chiral_Centers	6
ONatoms	10
HB_Donor	5
HB_Acceptor	7
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	10
Lipinski_Violations	0
XLogP3	0
XLogP	-0.37
logP	1.5385
PSA	206.87
MR	130.425
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-207.41597
PM7_Total_Energy_ev	-5868.15452
PM7_Electronic_Energy_ev	-54452.6761
PM7_Dipole_Debye	8.5118
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.938
PM7_LUMO_Energy_ev	-1.367
PM7_COSMO_Area_square_ang	411.36
PM7_COSMO_Volue_cubic_ang	549.44
PM7_Electron_Affinity_ev	1.367
PM7_Ionization_Energy_ev	8.938
PM7_Energy_Gap_ev	7.571
PM7_Global_Hardness_ev	3.7855
PM7_Global_Softness_ev	0.2641658961828028
PM7_Chemical_Potential_ev	-5.1525
PM7_Electronigativity_ev	5.1525
PM7_Back_Donation_Energy_ev	-0.946375
PM7_Electrophilicity_ev	3.506571952185973
OPENEYE_Name	(4~{R},5~{R},6~{R})-3-[(2~{S},4~{R})-4-[(3-carboxyphenyl)carbamoyl]thiazolidin-2-yl]sulfanyl-6-[(1~{R})-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
SMILES	c1cc(cc(c1)NC(=O)C2CSC(N2)SC3=C(N4C(=O)C(C4C3C)C(C)O)C(=O)O)C(=O)O
Canonical_SMILES	O=C([C@@H]1CS[C@H](N1)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)/f/h22,28,30H
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)/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:19,20,1,2,3,4,13,14,21,5,6,16,15,17,7,8,12,9,10,11,18,24,22,23,31,28,25,29,26,30,27,32,33/rA:56cCCCCCCCCCCCCCCCCCCCCCNNNOOOOOOOSSHHHHHHHHHHHHHHHHHHHHHHH/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;s29;s30;s31;/rC:2.3914,5.8097,0;3.2022,6.3951,0;2.4965,4.81,0;4.222,4.9913,0;4.1169,5.991,0;3.4123,4.3957,0;-.5881,-.8091,0;;-2.5392,-.4999,0;4.9251,6.58,0;-.2793,-1.7602,0;2.7078,2.8134,0;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;-5.2892,.5002,0;-4.2892,.5002,0;1.811,1.818,0;-1.5392,-.4999,0;3.5168,3.4012,0;-3.2463,-1.207,0;4.8191,7.5744,0;-.9485,-2.5032,0;1.7943,3.2202,0;5.8392,6.1746,0;.6989,-1.9683,0;-4.2892,1.5002,0;2.313,.2759,0;1,-.0001,0;1.935,6.0137,0;3.1499,6.8924,0;2.0911,4.5173,0;4.6794,4.7893,0;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;-5.2892,1.0002,0;-5.2892,.0002,0;-5.7892,.5002,0;-4.2892,.0002,0;1.5172,2.2226,0;3.9736,3.1978,0;6.2433,6.4691,0;.8533,-2.4439,0;-3.8562,1.7502,0;
Duplicates	ChEBI29621_s0_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000029500-0000029749/ChEBI29621_s0_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000029500-0000029749/ChEBI29621_s0_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000029500-0000029749/ChEBI29621_s0_p0.sdf