CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI3491_t0 (1306)

Formula C₁₈H₁₈N₆O₈S₃

MW 542.56

InChIKey DYAIAHUQIPBDIP-HHHLIHQZNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 53

Number_Heavy_Atoms 35

Number_Rings 4

Number_Bonds 56

Rotat_Bonds 13

Unbranched_Chain 2

Chiral_Centers 3

ONatoms 14

HB_Donor 4

HB_Acceptor 11

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 9

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 14

Lipinski_Violations 2

XLogP3 0

XLogP -1.87

logP 0.4923

PSA 263.89

MR 124.921

ABS 0.17

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -149.04664

PM7_Total_Energy_ev -6460.24543

PM7_Electronic_Energy_ev -54970.02478

PM7_Dipole_Debye 5.00871

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.382

PM7_LUMO_Energy_ev -1.308

PM7_COSMO_Area_square_ang 463.14

PM7_COSMO_Volue_cubic_ang 561.65

PM7_Electron_Affinity_ev 1.308

PM7_Ionization_Energy_ev 9.382

PM7_Energy_Gap_ev 8.074

PM7_Global_Hardness_ev 4.037

PM7_Global_Softness_ev 0.24770869457517958

PM7_Chemical_Potential_ev -5.345

PM7_Electronigativity_ev 5.345

PM7_Back_Donation_Energy_ev -1.00925

PM7_Electrophilicity_ev 3.538397944017835

OPENEYE_Name (6~{R},7~{R})-7-[[(2~{R})-2-hydroxy-2-phenyl-acetyl]amino]-8-oxo-3-[[1-(sulfomethyl)tetrazol-5-yl]sulfanylmethyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

SMILES c1ccc(cc1)C(C(=O)NC2C(=O)N3C2SCC(=C3C(=O)O)CSc4nnnn4CS(=O)(=O)O)O

Canonical_SMILES O=C([C@@H](c1ccccc1)O)N[C@@H]1C(=O)N2[C@@H]1SCC(=C2C(=O)O)CSc1nnnn1CS(=O)(=O)O

InChI 1/C18H18N6O8S3/c25-13(9-4-2-1-3-5-9)14(26)19-11-15(27)24-12(17(28)29)10(6-33-16(11)24)7-34-18-20-21-22-23(18)8-35(30,31)32/h1-5,11,13,16,25H,6-8H2,(H,19,26)(H,28,29)(H,30,31,32)/f/h19,28,30H

InChI_3D 1S/C18H18N6O8S3/c25-13(9-4-2-1-3-5-9)14(26)19-11-15(27)24-12(17(28)29)10(6-33-16(11)24)7-34-18-20-21-22-23(18)8-35(30,31)32/h1-5,11,13,16,25H,6-8H2,(H,19,26)(H,28,29)(H,30,31,32)/t11-,13-,16-/m1/s1

AuxInfo 1/1/N:1,2,3,4,5,13,16,17,6,9,14,8,18,12,10,15,11,7,24,19,20,21,22,23,31,27,25,26,30,28,29,32,33,34,35/E:(2,3)(4,5)(28,29)(30,31,32)/F:1,2,3,4,5,13,16,17,6,9,14,8,18,12,10,15,11,7,24,19,20,21,22,23,31,27,25,30,26,32,28,29,33,34,35/E:(2,3)(4,5)(31,32)/CRV:35.6/rA:53cCCCCCCCCCCCCCCCCCCNNNNNNOOOOOOOOSSSHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;d8;;s8;;s9;s10;s14;s9;;s6s12;d7;s19;d20;s7s17s21;s8s10s15;s12s14;d10;d11;d12;;;s11;s18;;s13s15;s7s16;s17d28d29s32;s1;s2;s3;s4;s5;s13;s13;s14;s15;s16;s16;s17;s17;s18;s24;s30;s31;s32;/rC:-8.2533,1.8718,0;-7.7558,1.0043,0;-7.7558,2.7393,0;-6.7506,1.0043,0;-6.7506,2.7393,0;-6.2429,1.8718,0;1.729,-2.0026,0;-.8716,-.4998,0;;-2.7429,.0003,0;-.8731,-1.4998,0;-4.2429,1.8718,0;.0001,1.0055,0;-2.7429,1.0058,0;-1.7374,1.0058,0;.8653,-.5013,0;3.4905,-2.2808,0;-5.2429,1.8718,0;.9173,-2.5867,0;1.2249,-3.5398,0;2.2265,-3.5441,0;2.5393,-2.5894,0;-1.7375,.0003,0;-3.7429,1.0058,0;-3.45,-.7068,0;-.0079,-2.0011,0;-3.7429,2.7379,0;4.1331,-1.021,0;4.7503,-2.9234,0;-1.7399,-1.9985,0;-5.2429,2.8718,0;5.3929,-1.6636,0;-.8713,1.5112,0;1.7305,-1.0026,0;4.4417,-1.9722,0;-8.7533,1.8718,0;-8.0064,.5717,0;-8.0064,3.172,0;-6.5019,.5706,0;-6.5019,3.1731,0;.1718,1.4751,0;.4924,.9183,0;-2.7429,1.5058,0;-1.8679,1.4885,0;1.1159,-.0687,0;.6146,-.9339,0;3.3362,-1.8052,0;3.6448,-2.7564,0;-5.2429,1.3718,0;-3.9929,.5728,0;-1.7407,-2.4985,0;-4.8099,3.1218,0;5.497,-1.1746,0;

Duplicates ChEBI3491_t0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/ChEBI3491_t0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/ChEBI3491_t0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/ChEBI3491_t0.sdf

Formula	C₁₈H₁₈N₆O₈S₃
MW	542.56
InChIKey	DYAIAHUQIPBDIP-HHHLIHQZNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	53
Number_Heavy_Atoms	35
Number_Rings	4
Number_Bonds	56
Rotat_Bonds	13
Unbranched_Chain	2
Chiral_Centers	3
ONatoms	14
HB_Donor	4
HB_Acceptor	11
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	9
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	14
Lipinski_Violations	2
XLogP3	0
XLogP	-1.87
logP	0.4923
PSA	263.89
MR	124.921
ABS	0.17
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-149.04664
PM7_Total_Energy_ev	-6460.24543
PM7_Electronic_Energy_ev	-54970.02478
PM7_Dipole_Debye	5.00871
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.382
PM7_LUMO_Energy_ev	-1.308
PM7_COSMO_Area_square_ang	463.14
PM7_COSMO_Volue_cubic_ang	561.65
PM7_Electron_Affinity_ev	1.308
PM7_Ionization_Energy_ev	9.382
PM7_Energy_Gap_ev	8.074
PM7_Global_Hardness_ev	4.037
PM7_Global_Softness_ev	0.24770869457517958
PM7_Chemical_Potential_ev	-5.345
PM7_Electronigativity_ev	5.345
PM7_Back_Donation_Energy_ev	-1.00925
PM7_Electrophilicity_ev	3.538397944017835
OPENEYE_Name	(6~{R},7~{R})-7-[[(2~{R})-2-hydroxy-2-phenyl-acetyl]amino]-8-oxo-3-[[1-(sulfomethyl)tetrazol-5-yl]sulfanylmethyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
SMILES	c1ccc(cc1)C(C(=O)NC2C(=O)N3C2SCC(=C3C(=O)O)CSc4nnnn4CS(=O)(=O)O)O
Canonical_SMILES	O=C([C@@H](c1ccccc1)O)N[C@@H]1C(=O)N2[C@@H]1SCC(=C2C(=O)O)CSc1nnnn1CS(=O)(=O)O
InChI	1/C18H18N6O8S3/c25-13(9-4-2-1-3-5-9)14(26)19-11-15(27)24-12(17(28)29)10(6-33-16(11)24)7-34-18-20-21-22-23(18)8-35(30,31)32/h1-5,11,13,16,25H,6-8H2,(H,19,26)(H,28,29)(H,30,31,32)/f/h19,28,30H
InChI_3D	1S/C18H18N6O8S3/c25-13(9-4-2-1-3-5-9)14(26)19-11-15(27)24-12(17(28)29)10(6-33-16(11)24)7-34-18-20-21-22-23(18)8-35(30,31)32/h1-5,11,13,16,25H,6-8H2,(H,19,26)(H,28,29)(H,30,31,32)/t11-,13-,16-/m1/s1
AuxInfo	1/1/N:1,2,3,4,5,13,16,17,6,9,14,8,18,12,10,15,11,7,24,19,20,21,22,23,31,27,25,26,30,28,29,32,33,34,35/E:(2,3)(4,5)(28,29)(30,31,32)/F:1,2,3,4,5,13,16,17,6,9,14,8,18,12,10,15,11,7,24,19,20,21,22,23,31,27,25,30,26,32,28,29,33,34,35/E:(2,3)(4,5)(31,32)/CRV:35.6/rA:53cCCCCCCCCCCCCCCCCCCNNNNNNOOOOOOOOSSSHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;d8;;s8;;s9;s10;s14;s9;;s6s12;d7;s19;d20;s7s17s21;s8s10s15;s12s14;d10;d11;d12;;;s11;s18;;s13s15;s7s16;s17d28d29s32;s1;s2;s3;s4;s5;s13;s13;s14;s15;s16;s16;s17;s17;s18;s24;s30;s31;s32;/rC:-8.2533,1.8718,0;-7.7558,1.0043,0;-7.7558,2.7393,0;-6.7506,1.0043,0;-6.7506,2.7393,0;-6.2429,1.8718,0;1.729,-2.0026,0;-.8716,-.4998,0;;-2.7429,.0003,0;-.8731,-1.4998,0;-4.2429,1.8718,0;.0001,1.0055,0;-2.7429,1.0058,0;-1.7374,1.0058,0;.8653,-.5013,0;3.4905,-2.2808,0;-5.2429,1.8718,0;.9173,-2.5867,0;1.2249,-3.5398,0;2.2265,-3.5441,0;2.5393,-2.5894,0;-1.7375,.0003,0;-3.7429,1.0058,0;-3.45,-.7068,0;-.0079,-2.0011,0;-3.7429,2.7379,0;4.1331,-1.021,0;4.7503,-2.9234,0;-1.7399,-1.9985,0;-5.2429,2.8718,0;5.3929,-1.6636,0;-.8713,1.5112,0;1.7305,-1.0026,0;4.4417,-1.9722,0;-8.7533,1.8718,0;-8.0064,.5717,0;-8.0064,3.172,0;-6.5019,.5706,0;-6.5019,3.1731,0;.1718,1.4751,0;.4924,.9183,0;-2.7429,1.5058,0;-1.8679,1.4885,0;1.1159,-.0687,0;.6146,-.9339,0;3.3362,-1.8052,0;3.6448,-2.7564,0;-5.2429,1.3718,0;-3.9929,.5728,0;-1.7407,-2.4985,0;-4.8099,3.1218,0;5.497,-1.1746,0;
Duplicates	ChEBI3491_t0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/ChEBI3491_t0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/ChEBI3491_t0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/ChEBI3491_t0.sdf