CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI3508_t0 (1330)

Formula C₂₂H₂₂N₆O₇S₂

MW 546.57

InChIKey ORFOPKXBNMVMKC-AFWGTETANA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 60

Number_Heavy_Atoms 37

Number_Rings 4

Number_Bonds 63

Rotat_Bonds 12

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 13

HB_Donor 4

HB_Acceptor 7

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 7

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 13

Lipinski_Violations 2

XLogP3 0

XLogP 1.5

logP 0.9455

PSA 241.93

MR 138.341

ABS 0.17

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -86.76388

PM7_Total_Energy_ev -6532.20749

PM7_Electronic_Energy_ev -62124.7152

PM7_Dipole_Debye 19.72014

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.443

PM7_LUMO_Energy_ev -2.53

PM7_COSMO_Area_square_ang 462.17

PM7_COSMO_Volue_cubic_ang 587.99

PM7_Electron_Affinity_ev 2.53

PM7_Ionization_Energy_ev 8.443

PM7_Energy_Gap_ev 5.913

PM7_Global_Hardness_ev 2.9565

PM7_Global_Softness_ev 0.33823778116015557

PM7_Chemical_Potential_ev -5.4865

PM7_Electronigativity_ev 5.4865

PM7_Back_Donation_Energy_ev -0.739125

PM7_Electrophilicity_ev 5.09076310671402

OPENEYE_Name (6~{R},7~{R})-7-[[(2~{Z})-2-(2-aminothiazol-4-yl)-2-(1-carboxy-1-methyl-ethoxy)imino-acetyl]amino]-8-oxo-3-(pyridin-1-ium-1-ylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

SMILES c1cc[n+](cc1)CC2=C(N3C(=O)C(C3SC2)NC(=O)C(=NOC(C(=O)O)(C)C)c4csc(n4)N)C(=O)[O-]

Canonical_SMILES O=C1[C@@H](NC(=O)/C(=NOC(C(=O)O)(C)C)/c2csc(n2)N)[C@@H]2N1C(=C(CS2)C[n+]1ccccc1)C(=O)O

InChI 1/C22H22N6O7S2/c1-22(2,20(33)34)35-26-13(12-10-37-21(23)24-12)16(29)25-14-17(30)28-15(19(31)32)11(9-36-18(14)28)8-27-6-4-3-5-7-27/h3-7,10,14,18H,8-9H2,1-2H3,(H4-,23,24,25,29,31,32,33,34)/f/h25,33H,23H2

InChI_3D 1S/C22H22N6O7S2/c1-22(2,20(33)34)35-26-13(12-10-37-21(23)24-12)16(29)25-14-17(30)28-15(19(31)32)11(9-36-18(14)28)8-27-6-4-3-5-7-27/h3-7,10,14,18H,8-9H2,1-2H3,(H4-,23,24,25,29,31,32,33,34)/p+1/b26-13-/t14-,18-/m1/s1

AuxInfo 1/2/N:19,20,1,2,3,4,5,21,16,6,10,7,12,17,9,14,11,18,13,15,8,22,27,23,28,24,25,26,32,30,29,31,33,34,35,37,36/E:(1,2)(4,5)(6,7)(31,32)(33,34)/F:19,20,1,2,3,4,5,21,16,6,10,7,12,17,9,14,11,18,13,15,8,22,27,23,28,24,25,26,32,30,29,31,34,33,35,37,36/E:(1,2)(4,5)(6,7)(31,32)/CRV:27+1,31-1/rA:59cCCCCCCCCCCCCCCCCCCCCCCNNN+NNNO-OOOOOOSSHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;d6;;;d9;;s7;s9;s12;;s10;s11;s17;;;s10;s15s19s20;s7d8;w12;d4s5s21;s9s11s18;s8;s14s17;s13;d11;d13;d14;d15;s15;s22s24;s6s8;s16s18;s1;s2;s3;s4;s5;s6;s16;s16;s17;s18;s19;s19;s19;s20;s20;s20;s21;s21;s27;s27;s28;s34;/rC:3.4701,-2.0105,0;2.6047,-2.5117,0;3.4745,-1.0105,0;1.7349,-2.0078,0;2.6047,-.5065,0;-6.7373,.8999,0;-5.7429,1.0058,0;-6.0805,-.5805,0;-.8716,-.4998,0;;-2.7429,.0003,0;-5.2429,1.8718,0;-.8731,-1.4998,0;-4.2429,1.8718,0;-7.7429,4.4699,0;.0001,1.0055,0;-2.7429,1.0058,0;-1.7374,1.0058,0;-6.3769,4.1039,0;-8.1089,3.1039,0;.8653,-.5013,0;-7.2429,3.6039,0;-5.3368,.0904,0;-5.7429,2.7379,0;1.7305,-1.0026,0;-1.7375,.0003,0;-5.976,-1.575,0;-3.7429,1.0058,0;-.0079,-2.0011,0;-3.45,-.7068,0;-1.7399,-1.9985,0;-3.7429,2.7379,0;-7.2429,5.3359,0;-8.7429,4.4699,0;-6.7429,2.7379,0;-6.9499,-.0774,0;-.8713,1.5112,0;3.9027,-2.2611,0;2.6047,-3.0117,0;3.9082,-.7618,0;1.3023,-2.2584,0;2.607,-.0065,0;-7.0712,1.2721,0;.1718,1.4751,0;.4924,.9183,0;-2.7429,1.5058,0;-1.8679,1.4885,0;-6.6269,4.5369,0;-6.1269,3.6709,0;-5.9439,4.3539,0;-8.3589,3.5369,0;-7.8589,2.6709,0;-8.5419,2.8539,0;1.1159,-.0687,0;.6146,-.9339,0;-6.3805,-1.8689,0;-5.5192,-1.7784,0;-3.9929,.5728,0;-8.9929,4.9029,0;

Duplicates ChEBI3508_t0;ChEBI3509_m1_t0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/ChEBI3508_t0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/ChEBI3508_t0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/ChEBI3508_t0.sdf

Formula	C₂₂H₂₂N₆O₇S₂
MW	546.57
InChIKey	ORFOPKXBNMVMKC-AFWGTETANA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	60
Number_Heavy_Atoms	37
Number_Rings	4
Number_Bonds	63
Rotat_Bonds	12
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	13
HB_Donor	4
HB_Acceptor	7
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	7
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	13
Lipinski_Violations	2
XLogP3	0
XLogP	1.5
logP	0.9455
PSA	241.93
MR	138.341
ABS	0.17
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-86.76388
PM7_Total_Energy_ev	-6532.20749
PM7_Electronic_Energy_ev	-62124.7152
PM7_Dipole_Debye	19.72014
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.443
PM7_LUMO_Energy_ev	-2.53
PM7_COSMO_Area_square_ang	462.17
PM7_COSMO_Volue_cubic_ang	587.99
PM7_Electron_Affinity_ev	2.53
PM7_Ionization_Energy_ev	8.443
PM7_Energy_Gap_ev	5.913
PM7_Global_Hardness_ev	2.9565
PM7_Global_Softness_ev	0.33823778116015557
PM7_Chemical_Potential_ev	-5.4865
PM7_Electronigativity_ev	5.4865
PM7_Back_Donation_Energy_ev	-0.739125
PM7_Electrophilicity_ev	5.09076310671402
OPENEYE_Name	(6~{R},7~{R})-7-[[(2~{Z})-2-(2-aminothiazol-4-yl)-2-(1-carboxy-1-methyl-ethoxy)imino-acetyl]amino]-8-oxo-3-(pyridin-1-ium-1-ylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
SMILES	c1cc[n+](cc1)CC2=C(N3C(=O)C(C3SC2)NC(=O)C(=NOC(C(=O)O)(C)C)c4csc(n4)N)C(=O)[O-]
Canonical_SMILES	O=C1[C@@H](NC(=O)/C(=NOC(C(=O)O)(C)C)/c2csc(n2)N)[C@@H]2N1C(=C(CS2)C[n+]1ccccc1)C(=O)O
InChI	1/C22H22N6O7S2/c1-22(2,20(33)34)35-26-13(12-10-37-21(23)24-12)16(29)25-14-17(30)28-15(19(31)32)11(9-36-18(14)28)8-27-6-4-3-5-7-27/h3-7,10,14,18H,8-9H2,1-2H3,(H4-,23,24,25,29,31,32,33,34)/f/h25,33H,23H2
InChI_3D	1S/C22H22N6O7S2/c1-22(2,20(33)34)35-26-13(12-10-37-21(23)24-12)16(29)25-14-17(30)28-15(19(31)32)11(9-36-18(14)28)8-27-6-4-3-5-7-27/h3-7,10,14,18H,8-9H2,1-2H3,(H4-,23,24,25,29,31,32,33,34)/p+1/b26-13-/t14-,18-/m1/s1
AuxInfo	1/2/N:19,20,1,2,3,4,5,21,16,6,10,7,12,17,9,14,11,18,13,15,8,22,27,23,28,24,25,26,32,30,29,31,33,34,35,37,36/E:(1,2)(4,5)(6,7)(31,32)(33,34)/F:19,20,1,2,3,4,5,21,16,6,10,7,12,17,9,14,11,18,13,15,8,22,27,23,28,24,25,26,32,30,29,31,34,33,35,37,36/E:(1,2)(4,5)(6,7)(31,32)/CRV:27+1,31-1/rA:59cCCCCCCCCCCCCCCCCCCCCCCNNN+NNNO-OOOOOOSSHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;d6;;;d9;;s7;s9;s12;;s10;s11;s17;;;s10;s15s19s20;s7d8;w12;d4s5s21;s9s11s18;s8;s14s17;s13;d11;d13;d14;d15;s15;s22s24;s6s8;s16s18;s1;s2;s3;s4;s5;s6;s16;s16;s17;s18;s19;s19;s19;s20;s20;s20;s21;s21;s27;s27;s28;s34;/rC:3.4701,-2.0105,0;2.6047,-2.5117,0;3.4745,-1.0105,0;1.7349,-2.0078,0;2.6047,-.5065,0;-6.7373,.8999,0;-5.7429,1.0058,0;-6.0805,-.5805,0;-.8716,-.4998,0;;-2.7429,.0003,0;-5.2429,1.8718,0;-.8731,-1.4998,0;-4.2429,1.8718,0;-7.7429,4.4699,0;.0001,1.0055,0;-2.7429,1.0058,0;-1.7374,1.0058,0;-6.3769,4.1039,0;-8.1089,3.1039,0;.8653,-.5013,0;-7.2429,3.6039,0;-5.3368,.0904,0;-5.7429,2.7379,0;1.7305,-1.0026,0;-1.7375,.0003,0;-5.976,-1.575,0;-3.7429,1.0058,0;-.0079,-2.0011,0;-3.45,-.7068,0;-1.7399,-1.9985,0;-3.7429,2.7379,0;-7.2429,5.3359,0;-8.7429,4.4699,0;-6.7429,2.7379,0;-6.9499,-.0774,0;-.8713,1.5112,0;3.9027,-2.2611,0;2.6047,-3.0117,0;3.9082,-.7618,0;1.3023,-2.2584,0;2.607,-.0065,0;-7.0712,1.2721,0;.1718,1.4751,0;.4924,.9183,0;-2.7429,1.5058,0;-1.8679,1.4885,0;-6.6269,4.5369,0;-6.1269,3.6709,0;-5.9439,4.3539,0;-8.3589,3.5369,0;-7.8589,2.6709,0;-8.5419,2.8539,0;1.1159,-.0687,0;.6146,-.9339,0;-6.3805,-1.8689,0;-5.5192,-1.7784,0;-3.9929,.5728,0;-8.9929,4.9029,0;
Duplicates	ChEBI3508_t0;ChEBI3509_m1_t0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/ChEBI3508_t0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/ChEBI3508_t0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/ChEBI3508_t0.sdf