CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI3516_s0_t0 (1340)

Formula C₂₀H₂₂N₄O₁₀S

MW 510.47

InChIKey KEJCWVGMRLCZQQ-NRMKOEJHNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 57

Number_Heavy_Atoms 35

Number_Rings 3

Number_Bonds 59

Rotat_Bonds 13

Unbranched_Chain 3

Chiral_Centers 3

ONatoms 14

HB_Donor 2

HB_Acceptor 5

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 14

Lipinski_Violations 2

XLogP3 0

XLogP 0.71

logP 0.8608

PSA 214.36

MR 120.402

ABS 0.17

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -267.72428

PM7_Total_Energy_ev -6624.69708

PM7_Electronic_Energy_ev -57813.76433

PM7_Dipole_Debye 3.63637

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.162

PM7_LUMO_Energy_ev -0.961

PM7_COSMO_Area_square_ang 480.28

PM7_COSMO_Volue_cubic_ang 559.24

PM7_Electron_Affinity_ev 0.961

PM7_Ionization_Energy_ev 9.162

PM7_Energy_Gap_ev 8.201

PM7_Global_Hardness_ev 4.1005

PM7_Global_Softness_ev 0.24387269845140835

PM7_Chemical_Potential_ev -5.0615

PM7_Electronigativity_ev 5.0615

PM7_Back_Donation_Energy_ev -1.025125

PM7_Electrophilicity_ev 3.1238607791732718

OPENEYE_Name [(1~{R})-1-acetoxyethyl] (6~{R},7~{R})-3-(carbamoyloxymethyl)-7-[[(2~{Z})-2-(2-furyl)-2-methoxyimino-acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

SMILES c1cc(oc1)C(=NOC)C(=O)NC2C(=O)N3C2SCC(=C3C(=O)OC(C)OC(=O)C)COC(=O)N

Canonical_SMILES CO/N=C(/c1ccco1)C(=O)N[C@@H]1C(=O)N2[C@@H]1SCC(=C2C(=O)O[C@@H](OC(=O)C)C)COC(=O)N

InChI 1/C20H22N4O10S/c1-9(25)33-10(2)34-19(28)15-11(7-32-20(21)29)8-35-18-14(17(27)24(15)18)22-16(26)13(23-30-3)12-5-4-6-31-12/h4-6,10,14,18H,7-8H2,1-3H3,(H2,21,29)(H,22,26)/f/h22H,21H2

InChI_3D 1S/C20H22N4O10S/c1-9(25)33-10(2)34-19(28)15-11(7-32-20(21)29)8-35-18-14(17(27)24(15)18)22-16(26)13(23-30-3)12-5-4-6-31-12/h4-6,10,14,18H,7-8H2,1-3H3,(H2,21,29)(H,22,26)/b23-13-/t10-,14-,18-/m1/s1

AuxInfo 1/1/N:16,17,18,1,2,3,19,13,11,20,6,4,8,14,5,10,7,15,9,12,23,24,21,22,28,27,25,26,29,34,30,33,32,31,35/F:m/rA:57cCCCCCCCCCCCCCCCCCCCCNNNNOOOOOOOOOOSHHHHHHHHHHHHHHHHHHHHHH/rB:s1;d1;d2;;d5;;s4;s5;s8;;;s6;s7;s14;s11;;;s6;s17;w8;s5s7s15;s12;s10s14;d7;d9;d10;d11;d12;s3s4;s9s20;s11s20;s12s19;s18s21;s13s15;s1;s2;s3;s13;s13;s14;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s20;s23;s23;s24;/rC:-6.9485,3.8229,0;-6.7389,2.8436,0;-6.0819,4.3218,0;-5.7429,2.7379,0;-.8716,-.4998,0;;-2.7429,.0003,0;-5.2429,1.8718,0;-.8731,-1.4998,0;-4.2429,1.8718,0;.8543,-4.5025,0;2.5973,-.504,0;.0001,1.0055,0;-2.7429,1.0058,0;-1.7374,1.0058,0;.8527,-5.5025,0;-1.0094,-2.9996,0;-7.2429,.1398,0;.8653,-.5013,0;-.0094,-3.0011,0;-5.7429,1.0058,0;-1.7375,.0003,0;3.4626,-1.0053,0;-3.7429,1.0058,0;-3.45,-.7068,0;-1.7399,-1.9985,0;-3.7429,2.7379,0;1.7211,-4.0038,0;2.5988,.496,0;-5.3352,3.656,0;-.0079,-2.0011,0;-.011,-4.0011,0;1.7305,-1.0026,0;-6.7429,1.0058,0;-.8713,1.5112,0;-7.4053,4.0262,0;-7.0734,2.4719,0;-6.0305,4.8191,0;.1718,1.4751,0;.4924,.9183,0;-2.7429,1.5058,0;-1.8679,1.4885,0;1.3527,-5.5032,0;.3527,-5.5017,0;.8519,-6.0025,0;-1.0102,-3.4996,0;-1.0087,-2.4996,0;-1.5094,-2.9988,0;-7.6759,.3898,0;-6.8099,-.1102,0;-7.4929,-.2932,0;1.1159,-.0687,0;.6146,-.9339,0;.4906,-3.0019,0;3.896,-.7559,0;3.4618,-1.5053,0;-3.9929,.5728,0;

Duplicates ChEBI3516_s0_t0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/ChEBI3516_s0_t0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/ChEBI3516_s0_t0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/ChEBI3516_s0_t0.sdf

Formula	C₂₀H₂₂N₄O₁₀S
MW	510.47
InChIKey	KEJCWVGMRLCZQQ-NRMKOEJHNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	57
Number_Heavy_Atoms	35
Number_Rings	3
Number_Bonds	59
Rotat_Bonds	13
Unbranched_Chain	3
Chiral_Centers	3
ONatoms	14
HB_Donor	2
HB_Acceptor	5
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	14
Lipinski_Violations	2
XLogP3	0
XLogP	0.71
logP	0.8608
PSA	214.36
MR	120.402
ABS	0.17
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-267.72428
PM7_Total_Energy_ev	-6624.69708
PM7_Electronic_Energy_ev	-57813.76433
PM7_Dipole_Debye	3.63637
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.162
PM7_LUMO_Energy_ev	-0.961
PM7_COSMO_Area_square_ang	480.28
PM7_COSMO_Volue_cubic_ang	559.24
PM7_Electron_Affinity_ev	0.961
PM7_Ionization_Energy_ev	9.162
PM7_Energy_Gap_ev	8.201
PM7_Global_Hardness_ev	4.1005
PM7_Global_Softness_ev	0.24387269845140835
PM7_Chemical_Potential_ev	-5.0615
PM7_Electronigativity_ev	5.0615
PM7_Back_Donation_Energy_ev	-1.025125
PM7_Electrophilicity_ev	3.1238607791732718
OPENEYE_Name	[(1~{R})-1-acetoxyethyl] (6~{R},7~{R})-3-(carbamoyloxymethyl)-7-[[(2~{Z})-2-(2-furyl)-2-methoxyimino-acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
SMILES	c1cc(oc1)C(=NOC)C(=O)NC2C(=O)N3C2SCC(=C3C(=O)OC(C)OC(=O)C)COC(=O)N
Canonical_SMILES	CO/N=C(/c1ccco1)C(=O)N[C@@H]1C(=O)N2[C@@H]1SCC(=C2C(=O)O[C@@H](OC(=O)C)C)COC(=O)N
InChI	1/C20H22N4O10S/c1-9(25)33-10(2)34-19(28)15-11(7-32-20(21)29)8-35-18-14(17(27)24(15)18)22-16(26)13(23-30-3)12-5-4-6-31-12/h4-6,10,14,18H,7-8H2,1-3H3,(H2,21,29)(H,22,26)/f/h22H,21H2
InChI_3D	1S/C20H22N4O10S/c1-9(25)33-10(2)34-19(28)15-11(7-32-20(21)29)8-35-18-14(17(27)24(15)18)22-16(26)13(23-30-3)12-5-4-6-31-12/h4-6,10,14,18H,7-8H2,1-3H3,(H2,21,29)(H,22,26)/b23-13-/t10-,14-,18-/m1/s1
AuxInfo	1/1/N:16,17,18,1,2,3,19,13,11,20,6,4,8,14,5,10,7,15,9,12,23,24,21,22,28,27,25,26,29,34,30,33,32,31,35/F:m/rA:57cCCCCCCCCCCCCCCCCCCCCNNNNOOOOOOOOOOSHHHHHHHHHHHHHHHHHHHHHH/rB:s1;d1;d2;;d5;;s4;s5;s8;;;s6;s7;s14;s11;;;s6;s17;w8;s5s7s15;s12;s10s14;d7;d9;d10;d11;d12;s3s4;s9s20;s11s20;s12s19;s18s21;s13s15;s1;s2;s3;s13;s13;s14;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s20;s23;s23;s24;/rC:-6.9485,3.8229,0;-6.7389,2.8436,0;-6.0819,4.3218,0;-5.7429,2.7379,0;-.8716,-.4998,0;;-2.7429,.0003,0;-5.2429,1.8718,0;-.8731,-1.4998,0;-4.2429,1.8718,0;.8543,-4.5025,0;2.5973,-.504,0;.0001,1.0055,0;-2.7429,1.0058,0;-1.7374,1.0058,0;.8527,-5.5025,0;-1.0094,-2.9996,0;-7.2429,.1398,0;.8653,-.5013,0;-.0094,-3.0011,0;-5.7429,1.0058,0;-1.7375,.0003,0;3.4626,-1.0053,0;-3.7429,1.0058,0;-3.45,-.7068,0;-1.7399,-1.9985,0;-3.7429,2.7379,0;1.7211,-4.0038,0;2.5988,.496,0;-5.3352,3.656,0;-.0079,-2.0011,0;-.011,-4.0011,0;1.7305,-1.0026,0;-6.7429,1.0058,0;-.8713,1.5112,0;-7.4053,4.0262,0;-7.0734,2.4719,0;-6.0305,4.8191,0;.1718,1.4751,0;.4924,.9183,0;-2.7429,1.5058,0;-1.8679,1.4885,0;1.3527,-5.5032,0;.3527,-5.5017,0;.8519,-6.0025,0;-1.0102,-3.4996,0;-1.0087,-2.4996,0;-1.5094,-2.9988,0;-7.6759,.3898,0;-6.8099,-.1102,0;-7.4929,-.2932,0;1.1159,-.0687,0;.6146,-.9339,0;.4906,-3.0019,0;3.896,-.7559,0;3.4618,-1.5053,0;-3.9929,.5728,0;
Duplicates	ChEBI3516_s0_t0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/ChEBI3516_s0_t0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/ChEBI3516_s0_t0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/ChEBI3516_s0_t0.sdf