CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI3491_t1 (1307)

Formula C₁₈H₁₆N₆O₈S₃

MW 540.54

InChIKey CBPPVMOCYPOLON-VODPPQFINA-L

Entry_Date 2023-11-01

Net_Charge -2

Number_Atoms 53

Number_Heavy_Atoms 35

Number_Rings 4

Number_Bonds 56

Rotat_Bonds 12

Unbranched_Chain 2

Chiral_Centers 4

ONatoms 14

HB_Donor 3

HB_Acceptor 11

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 11

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 14

Lipinski_Violations 2

XLogP3 0

XLogP -2.02

logP 0.3149

PSA 264.22

MR 126.278

ABS 0.11

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -194.22503

PM7_Total_Energy_ev -6435.32513

PM7_Electronic_Energy_ev -57659.13395

PM7_Dipole_Debye 15.63824

PM7_Point_Group C1

PM7_HOMO_Energy_ev -3.851

PM7_LUMO_Energy_ev 2.826

PM7_COSMO_Area_square_ang 400.19

PM7_COSMO_Volue_cubic_ang 560.85

PM7_Electron_Affinity_ev -2.826

PM7_Ionization_Energy_ev 3.851

PM7_Energy_Gap_ev 6.677

PM7_Global_Hardness_ev 3.3385

PM7_Global_Softness_ev 0.29953571963456643

PM7_Chemical_Potential_ev -0.5125

PM7_Electronigativity_ev 0.5125

PM7_Back_Donation_Energy_ev -0.834625

PM7_Electrophilicity_ev 0.03933746443013329

OPENEYE_Name (2~{S},3~{S},6~{R},7~{Z})-7-[(2~{R})-2-hydroxy-2-phenyl-acetyl]imino-8-oxo-3-[[1-(sulfonatomethyl)tetrazol-5-yl]sulfanylmethyl]-5-thia-1-azabicyclo[4.2.0]octane-2-carboxylate

SMILES c1ccc(cc1)C(C(=O)N=C2C(=O)N3C2SCC(C3C(=O)[O-])CSc4nnnn4CS(=O)(=O)[O-])O

Canonical_SMILES OC(=O)[C@@H]1[C@@H](CS[C@H]2N1C(=O)/C/2=N/C(=O)[C@@H](c1ccccc1)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/h1-5,10,12-13,16,25H,6-8H2,(H,28,29)(H,30,31,32)/p-2/fC18H16N6O8S3/q-2

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/h1-5,10,12-13,16,25H,6-8H2,(H,28,29)(H,30,31,32)/b19-11-/t10-,12-,13+,16+/m0/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:m/E:m/CRV:35.6/rA:51cCCCCCCCCCCCCCCCCCCNNNNNNOOOOOO-OO-SSSHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;s8;;s8;;s9;s10;s14;s9;;s6s12;d7;s19;d20;s7s17s21;s8s10s15;s12w14;d10;d11;d12;;;s11;s18;;s13s15;s7s16;s17d28d29s32;s1;s2;s3;s4;s5;s8;s9;s13;s13;s15;s16;s16;s17;s17;s18;s31;/rC:-7.2517,4.2899,0;-6.2865,4.5515,0;-7.5133,3.3247,0;-5.5757,3.8407,0;-6.8026,2.6139,0;-5.8301,2.8683,0;3.3507,-.292,0;-.8716,-.4998,0;;-2.7429,.0003,0;-1.5152,-1.2651,0;-4.4159,1.4541,0;.0001,1.0055,0;-2.7429,1.0058,0;-1.7374,1.0058,0;1.7237,.3021,0;4.8785,.6279,0;-5.123,2.1612,0;3.1048,-1.2613,0;3.9533,-1.7933,0;4.7231,-1.1524,0;4.3486,-.2202,0;-1.7375,.0003,0;-3.45,1.7129,0;-3.45,-.7068,0;-2.4998,-1.0904,0;-4.6748,.4882,0;4.5603,2.0058,0;6.2564,.9461,0;-1.1742,-2.2052,0;-4.4159,2.8683,0;5.9382,2.324,0;-.8713,1.5112,0;2.7087,.4747,0;5.4083,1.4759,0;-7.6053,4.6434,0;-6.1578,5.0346,0;-7.9965,3.196,0;-5.0932,3.9715,0;-6.9334,2.1313,0;-.551,-.8835,0;.1701,-.4702,0;.1718,1.4751,0;.4924,.9183,0;-1.8679,1.4885,0;1.6374,.7946,0;1.81,-.1904,0;4.4544,.8928,0;5.3025,.3629,0;-5.4766,1.8076,0;-3.933,2.7389,0;

Duplicates ChEBI3491_t1;ChEBI3492_m1_t1;ChEBI52441_t1

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/ChEBI3491_t1.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/ChEBI3491_t1.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/ChEBI3491_t1.sdf

Formula	C₁₈H₁₆N₆O₈S₃
MW	540.54
InChIKey	CBPPVMOCYPOLON-VODPPQFINA-L
Entry_Date	2023-11-01
Net_Charge	-2
Number_Atoms	53
Number_Heavy_Atoms	35
Number_Rings	4
Number_Bonds	56
Rotat_Bonds	12
Unbranched_Chain	2
Chiral_Centers	4
ONatoms	14
HB_Donor	3
HB_Acceptor	11
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	11
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	14
Lipinski_Violations	2
XLogP3	0
XLogP	-2.02
logP	0.3149
PSA	264.22
MR	126.278
ABS	0.11
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-194.22503
PM7_Total_Energy_ev	-6435.32513
PM7_Electronic_Energy_ev	-57659.13395
PM7_Dipole_Debye	15.63824
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-3.851
PM7_LUMO_Energy_ev	2.826
PM7_COSMO_Area_square_ang	400.19
PM7_COSMO_Volue_cubic_ang	560.85
PM7_Electron_Affinity_ev	-2.826
PM7_Ionization_Energy_ev	3.851
PM7_Energy_Gap_ev	6.677
PM7_Global_Hardness_ev	3.3385
PM7_Global_Softness_ev	0.29953571963456643
PM7_Chemical_Potential_ev	-0.5125
PM7_Electronigativity_ev	0.5125
PM7_Back_Donation_Energy_ev	-0.834625
PM7_Electrophilicity_ev	0.03933746443013329
OPENEYE_Name	(2~{S},3~{S},6~{R},7~{Z})-7-[(2~{R})-2-hydroxy-2-phenyl-acetyl]imino-8-oxo-3-[[1-(sulfonatomethyl)tetrazol-5-yl]sulfanylmethyl]-5-thia-1-azabicyclo[4.2.0]octane-2-carboxylate
SMILES	c1ccc(cc1)C(C(=O)N=C2C(=O)N3C2SCC(C3C(=O)[O-])CSc4nnnn4CS(=O)(=O)[O-])O
Canonical_SMILES	OC(=O)[C@@H]1[C@@H](CS[C@H]2N1C(=O)/C/2=N/C(=O)[C@@H](c1ccccc1)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/h1-5,10,12-13,16,25H,6-8H2,(H,28,29)(H,30,31,32)/p-2/fC18H16N6O8S3/q-2
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/h1-5,10,12-13,16,25H,6-8H2,(H,28,29)(H,30,31,32)/b19-11-/t10-,12-,13+,16+/m0/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:m/E:m/CRV:35.6/rA:51cCCCCCCCCCCCCCCCCCCNNNNNNOOOOOO-OO-SSSHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;s8;;s8;;s9;s10;s14;s9;;s6s12;d7;s19;d20;s7s17s21;s8s10s15;s12w14;d10;d11;d12;;;s11;s18;;s13s15;s7s16;s17d28d29s32;s1;s2;s3;s4;s5;s8;s9;s13;s13;s15;s16;s16;s17;s17;s18;s31;/rC:-7.2517,4.2899,0;-6.2865,4.5515,0;-7.5133,3.3247,0;-5.5757,3.8407,0;-6.8026,2.6139,0;-5.8301,2.8683,0;3.3507,-.292,0;-.8716,-.4998,0;;-2.7429,.0003,0;-1.5152,-1.2651,0;-4.4159,1.4541,0;.0001,1.0055,0;-2.7429,1.0058,0;-1.7374,1.0058,0;1.7237,.3021,0;4.8785,.6279,0;-5.123,2.1612,0;3.1048,-1.2613,0;3.9533,-1.7933,0;4.7231,-1.1524,0;4.3486,-.2202,0;-1.7375,.0003,0;-3.45,1.7129,0;-3.45,-.7068,0;-2.4998,-1.0904,0;-4.6748,.4882,0;4.5603,2.0058,0;6.2564,.9461,0;-1.1742,-2.2052,0;-4.4159,2.8683,0;5.9382,2.324,0;-.8713,1.5112,0;2.7087,.4747,0;5.4083,1.4759,0;-7.6053,4.6434,0;-6.1578,5.0346,0;-7.9965,3.196,0;-5.0932,3.9715,0;-6.9334,2.1313,0;-.551,-.8835,0;.1701,-.4702,0;.1718,1.4751,0;.4924,.9183,0;-1.8679,1.4885,0;1.6374,.7946,0;1.81,-.1904,0;4.4544,.8928,0;5.3025,.3629,0;-5.4766,1.8076,0;-3.933,2.7389,0;
Duplicates	ChEBI3491_t1;ChEBI3492_m1_t1;ChEBI52441_t1
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/ChEBI3491_t1.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/ChEBI3491_t1.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/ChEBI3491_t1.sdf