CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI29675 (8770)

Formula C₂₀H₂₁N₄O₅S₂

MW 461.53

InChIKey RRTBMNWYYYTAEH-LPCJYBPRNA-O

Entry_Date 2023-11-01

Net_Charge 1

Number_Atoms 52

Number_Heavy_Atoms 31

Number_Rings 4

Number_Bonds 55

Rotat_Bonds 9

Unbranched_Chain 1

Chiral_Centers 4

ONatoms 9

HB_Donor 3

HB_Acceptor 6

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 9

Lipinski_Violations 0

XLogP3 0

XLogP 0.15

logP 1.4669

PSA 191.24

MR 119.082

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 50.40242

PM7_Total_Energy_ev -5306.99945

PM7_Electronic_Energy_ev -46649.8495

PM7_Dipole_Debye 14.34193

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.047

PM7_LUMO_Energy_ev -4.979

PM7_COSMO_Area_square_ang 412.59

PM7_COSMO_Volue_cubic_ang 513.74

PM7_Electron_Affinity_ev 4.979

PM7_Ionization_Energy_ev 11.047

PM7_Energy_Gap_ev 6.068

PM7_Global_Hardness_ev 3.034

PM7_Global_Softness_ev 0.3295978905735003

PM7_Chemical_Potential_ev -8.013

PM7_Electronigativity_ev 8.013

PM7_Back_Donation_Energy_ev -0.7585

PM7_Electrophilicity_ev 10.581438529993408

OPENEYE_Name (4~{R},5~{S},6~{S})-3-[4-[1-(2-amino-2-oxo-ethyl)pyridin-1-ium-4-yl]thiazol-2-yl]sulfanyl-6-[(1~{R})-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid

SMILES c1c[n+](ccc1c2csc(n2)SC3=C(N4C(=O)C(C4C3C)C(C)O)C(=O)O)CC(=O)N

Canonical_SMILES NC(=O)C[n+]1ccc(cc1)c1csc(n1)SC1=C(C(=O)O)N2[C@H]([C@H]1C)[C@H](C2=O)[C@H](O)C

InChI 1/C20H20N4O5S2/c1-9-15-14(10(2)25)18(27)24(15)16(19(28)29)17(9)31-20-22-12(8-30-20)11-3-5-23(6-4-11)7-13(21)26/h3-6,8-10,14-15,25H,7H2,1-2H3,(H2-,21,26,28,29)/p+1/fC20H21N4O5S2/h28H,21H2/q+1

InChI_3D 1S/C20H20N4O5S2/c1-9-15-14(10(2)25)18(27)24(15)16(19(28)29)17(9)31-20-22-12(8-30-20)11-3-5-23(6-4-11)7-13(21)26/h3-6,8-10,14-15,25H,7H2,1-2H3,(H2-,21,26,28,29)/p+1/t9-,10-,14-,15-/m1/s1

AuxInfo 1/2/N:17,18,1,2,3,4,19,5,14,20,6,7,13,15,16,9,10,11,12,8,24,21,22,23,29,27,25,26,28,30,31/E:(3,4)(5,6)(28,29)/F:17,18,1,2,3,4,19,5,14,20,6,7,13,15,16,9,10,11,12,8,24,21,22,23,29,27,25,28,26,30,31/E:(3,4)(5,6)/CRV:23+1,29-1/rA:52cCCCCCCCCCCCCCCCCCCCCNN+NNOOOOOSSHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;s1d2;d5s6;;;d9;;s9;;s10;s11;s14s15;s14;;s13;s15s18;s7d8;s3d4s19;s9s11s16;s13;d11;d12;d13;s12;s20;s5s8;s8s10;s1;s2;s3;s4;s5;s14;s15;s16;s17;s17;s17;s18;s18;s18;s19;s19;s20;s24;s24;s28;s29;/rC:4.4266,1.767,0;3.7211,3.3521,0;5.345,2.1757,0;4.6395,3.7608,0;1.8391,2.4496,0;3.6194,2.3572,0;2.7058,1.9506,0;1.5001,.8658,0;-.5881,-.8091,0;;-2.5392,-.4999,0;-.2793,-1.7602,0;7.2833,3.9879,0;-.5878,.8091,0;-2.5392,.5002,0;-1.5391,.5002,0;-1.2994,2.4079,0;-4.5392,.5002,0;6.3697,3.5813,0;-3.5392,.5002,0;2.4962,.9714,0;5.4561,3.1747,0;-1.5392,-.4999,0;8.0922,3.4001,0;-3.2463,-1.207,0;.6989,-1.9683,0;7.3879,4.9825,0;-.9485,-2.5032,0;-3.5392,-.4998,0;1.0926,1.7839,0;1,-.0001,0;4.3736,1.2698,0;3.3162,3.6454,0;5.7486,1.8806,0;4.6904,4.2582,0;1.7878,2.9469,0;-.1548,1.0591,0;-2.5392,1.0002,0;-1.1346,.2062,0;-.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;6.1664,4.0381,0;6.573,3.1245,0;-3.5392,1.0002,0;8.0399,2.9028,0;8.549,3.6034,0;-.7941,-2.9788,0;-3.9722,-.7498,0;

Duplicates ChEBI29675

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000029500-0000029749/ChEBI29675.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000029500-0000029749/ChEBI29675.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000029500-0000029749/ChEBI29675.sdf

Formula	C₂₀H₂₁N₄O₅S₂
MW	461.53
InChIKey	RRTBMNWYYYTAEH-LPCJYBPRNA-O
Entry_Date	2023-11-01
Net_Charge	1
Number_Atoms	52
Number_Heavy_Atoms	31
Number_Rings	4
Number_Bonds	55
Rotat_Bonds	9
Unbranched_Chain	1
Chiral_Centers	4
ONatoms	9
HB_Donor	3
HB_Acceptor	6
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	9
Lipinski_Violations	0
XLogP3	0
XLogP	0.15
logP	1.4669
PSA	191.24
MR	119.082
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	50.40242
PM7_Total_Energy_ev	-5306.99945
PM7_Electronic_Energy_ev	-46649.8495
PM7_Dipole_Debye	14.34193
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.047
PM7_LUMO_Energy_ev	-4.979
PM7_COSMO_Area_square_ang	412.59
PM7_COSMO_Volue_cubic_ang	513.74
PM7_Electron_Affinity_ev	4.979
PM7_Ionization_Energy_ev	11.047
PM7_Energy_Gap_ev	6.068
PM7_Global_Hardness_ev	3.034
PM7_Global_Softness_ev	0.3295978905735003
PM7_Chemical_Potential_ev	-8.013
PM7_Electronigativity_ev	8.013
PM7_Back_Donation_Energy_ev	-0.7585
PM7_Electrophilicity_ev	10.581438529993408
OPENEYE_Name	(4~{R},5~{S},6~{S})-3-[4-[1-(2-amino-2-oxo-ethyl)pyridin-1-ium-4-yl]thiazol-2-yl]sulfanyl-6-[(1~{R})-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
SMILES	c1c[n+](ccc1c2csc(n2)SC3=C(N4C(=O)C(C4C3C)C(C)O)C(=O)O)CC(=O)N
Canonical_SMILES	NC(=O)C[n+]1ccc(cc1)c1csc(n1)SC1=C(C(=O)O)N2[C@H]([C@H]1C)[C@H](C2=O)[C@H](O)C
InChI	1/C20H20N4O5S2/c1-9-15-14(10(2)25)18(27)24(15)16(19(28)29)17(9)31-20-22-12(8-30-20)11-3-5-23(6-4-11)7-13(21)26/h3-6,8-10,14-15,25H,7H2,1-2H3,(H2-,21,26,28,29)/p+1/fC20H21N4O5S2/h28H,21H2/q+1
InChI_3D	1S/C20H20N4O5S2/c1-9-15-14(10(2)25)18(27)24(15)16(19(28)29)17(9)31-20-22-12(8-30-20)11-3-5-23(6-4-11)7-13(21)26/h3-6,8-10,14-15,25H,7H2,1-2H3,(H2-,21,26,28,29)/p+1/t9-,10-,14-,15-/m1/s1
AuxInfo	1/2/N:17,18,1,2,3,4,19,5,14,20,6,7,13,15,16,9,10,11,12,8,24,21,22,23,29,27,25,26,28,30,31/E:(3,4)(5,6)(28,29)/F:17,18,1,2,3,4,19,5,14,20,6,7,13,15,16,9,10,11,12,8,24,21,22,23,29,27,25,28,26,30,31/E:(3,4)(5,6)/CRV:23+1,29-1/rA:52cCCCCCCCCCCCCCCCCCCCCNN+NNOOOOOSSHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;s1d2;d5s6;;;d9;;s9;;s10;s11;s14s15;s14;;s13;s15s18;s7d8;s3d4s19;s9s11s16;s13;d11;d12;d13;s12;s20;s5s8;s8s10;s1;s2;s3;s4;s5;s14;s15;s16;s17;s17;s17;s18;s18;s18;s19;s19;s20;s24;s24;s28;s29;/rC:4.4266,1.767,0;3.7211,3.3521,0;5.345,2.1757,0;4.6395,3.7608,0;1.8391,2.4496,0;3.6194,2.3572,0;2.7058,1.9506,0;1.5001,.8658,0;-.5881,-.8091,0;;-2.5392,-.4999,0;-.2793,-1.7602,0;7.2833,3.9879,0;-.5878,.8091,0;-2.5392,.5002,0;-1.5391,.5002,0;-1.2994,2.4079,0;-4.5392,.5002,0;6.3697,3.5813,0;-3.5392,.5002,0;2.4962,.9714,0;5.4561,3.1747,0;-1.5392,-.4999,0;8.0922,3.4001,0;-3.2463,-1.207,0;.6989,-1.9683,0;7.3879,4.9825,0;-.9485,-2.5032,0;-3.5392,-.4998,0;1.0926,1.7839,0;1,-.0001,0;4.3736,1.2698,0;3.3162,3.6454,0;5.7486,1.8806,0;4.6904,4.2582,0;1.7878,2.9469,0;-.1548,1.0591,0;-2.5392,1.0002,0;-1.1346,.2062,0;-.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;6.1664,4.0381,0;6.573,3.1245,0;-3.5392,1.0002,0;8.0399,2.9028,0;8.549,3.6034,0;-.7941,-2.9788,0;-3.9722,-.7498,0;
Duplicates	ChEBI29675
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000029500-0000029749/ChEBI29675.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000029500-0000029749/ChEBI29675.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000029500-0000029749/ChEBI29675.sdf