CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI560555_t0 (108782)

Formula C₂₅H₂₈N₆O₇S₃

MW 620.71

InChIKey AFZFFLVORLEPPO-QBBGPZPNNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 69

Number_Heavy_Atoms 41

Number_Rings 4

Number_Bonds 72

Rotat_Bonds 13

Unbranched_Chain 3

Chiral_Centers 2

ONatoms 13

HB_Donor 2

HB_Acceptor 6

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 7

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 13

Lipinski_Violations 2

XLogP3 0

XLogP 3.45

logP 3.2081

PSA 257.18

MR 158.628

ABS 0.17

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -107.40522

PM7_Total_Energy_ev -7159.29774

PM7_Electronic_Energy_ev -75367.69045

PM7_Dipole_Debye 5.8361

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.516

PM7_LUMO_Energy_ev -1.039

PM7_COSMO_Area_square_ang 513.2

PM7_COSMO_Volue_cubic_ang 700.48

PM7_Electron_Affinity_ev 1.039

PM7_Ionization_Energy_ev 8.516

PM7_Energy_Gap_ev 7.477

PM7_Global_Hardness_ev 3.7385

PM7_Global_Softness_ev 0.2674869600106995

PM7_Chemical_Potential_ev -4.7775

PM7_Electronigativity_ev 4.7775

PM7_Back_Donation_Energy_ev -0.934625

PM7_Electrophilicity_ev 3.052628895278855

OPENEYE_Name 2,2-dimethylpropanoyloxymethyl (6~{R},7~{R})-7-[[(2~{Z})-2-(2-aminothiazol-4-yl)-2-methoxyimino-acetyl]amino]-3-[(~{Z})-2-(4-methylthiazol-5-yl)vinyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

SMILES c1c(nc(s1)N)C(=NOC)C(=O)NC2C(=O)N3C2SCC(=C3C(=O)OCOC(=O)C(C)(C)C)C=Cc4c(ncs4)C

Canonical_SMILES CO/N=C(/c1csc(n1)N)C(=O)N[C@@H]1C(=O)N2[C@@H]1SCC(=C2C(=O)OCOC(=O)C(C)(C)C)/C=Cc1scnc1C

InChI 1/C25H28N6O7S3/c1-12-15(41-10-27-12)7-6-13-8-39-21-17(29-19(32)16(30-36-5)14-9-40-24(26)28-14)20(33)31(21)18(13)22(34)37-11-38-23(35)25(2,3)4/h6-7,9-10,17,21H,8,11H2,1-5H3,(H2,26,28)(H,29,32)/f/h29H,26H2

InChI_3D 1S/C25H28N6O7S3/c1-12-15(41-10-27-12)7-6-13-8-39-21-17(29-19(32)16(30-36-5)14-9-40-24(26)28-14)20(33)31(21)18(13)22(34)37-11-38-23(35)25(2,3)4/h6-7,9-10,17,21H,8,11H2,1-5H3,(H2,26,28)(H,29,32)/b7-6-,30-16-/t17-,21-/m1/s1

AuxInfo 1/1/N:19,20,21,22,23,11,10,16,1,2,24,5,7,3,4,12,17,8,14,9,18,13,15,6,25,30,26,27,31,28,29,34,32,33,35,38,36,37,41,39,40/E:(2,3,4)/F:m/E:m/rA:69cCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOOOOOOSSSHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;;d4;;;d7;;s4;s7w10;s3;s8;s12;;s7;s9;s17;s5;;;;;;s15s20s21s22;d2s5;s3d6;w12;s8s9s18;s6;s14s17;d9;d13;d14;d15;s13s24;s15s24;s23s28;s1s6;s2s4;s16s18;s1;s2;s10;s11;s16;s16;s17;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s30;s30;s31;/rC:-6.7373,2.8437,0;3.6797,-1.7088,0;-5.7429,2.7379,0;2.5973,-.504,0;3.5103,-.0958,0;-6.0805,4.3242,0;;-.8716,-.4998,0;-2.7429,.0003,0;1.732,-.0026,0;.8653,-.5013,0;-5.2429,1.8718,0;-.8731,-1.4998,0;-4.2429,1.8718,0;.8543,-4.5025,0;.0001,1.0055,0;-2.7429,1.0058,0;-1.7374,1.0058,0;3.718,.8824,0;1.8527,-5.504,0;-.1473,-5.5009,0;.8512,-6.5025,0;-7.2429,.1398,0;-.0094,-3.0011,0;.8527,-5.5025,0;4.1795,-.8408,0;-5.3368,3.6532,0;-5.7429,1.0058,0;-1.7375,.0003,0;-5.976,5.3187,0;-3.7429,1.0058,0;-3.45,-.7068,0;-1.7399,-1.9985,0;-3.7429,2.7379,0;1.7211,-4.0038,0;-.0079,-2.0011,0;-.011,-4.0011,0;-6.7429,1.0058,0;-6.9499,3.8211,0;2.6973,-1.4992,0;-.8713,1.5112,0;-7.0712,2.4716,0;3.8831,-2.1655,0;1.7328,.4974,0;.8645,-1.0013,0;.1718,1.4751,0;.4924,.9183,0;-2.7429,1.5058,0;-1.8679,1.4885,0;4.2071,.7785,0;3.2289,.9862,0;3.8219,1.3715,0;1.8535,-5.004,0;1.8519,-6.004,0;2.3527,-5.5048,0;-.1481,-6.0009,0;-.1465,-5.0009,0;-.6473,-5.5002,0;1.3512,-6.5032,0;.3512,-6.5017,0;.8504,-7.0025,0;-7.6759,.3898,0;-6.8099,-.1102,0;-7.4929,-.2932,0;.4906,-3.0019,0;-.5094,-3.0004,0;-6.3805,5.6126,0;-5.5192,5.522,0;-3.9929,.5728,0;

Duplicates ChEBI560555_t0

mol2_Path /CCDB/ChEBI/Database/Compound-0000550000-0000599999/Compound-0000560500-0000560749/ChEBI560555_t0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000550000-0000599999/Compound-0000560500-0000560749/ChEBI560555_t0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000550000-0000599999/Compound-0000560500-0000560749/ChEBI560555_t0.sdf

Formula	C₂₅H₂₈N₆O₇S₃
MW	620.71
InChIKey	AFZFFLVORLEPPO-QBBGPZPNNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	69
Number_Heavy_Atoms	41
Number_Rings	4
Number_Bonds	72
Rotat_Bonds	13
Unbranched_Chain	3
Chiral_Centers	2
ONatoms	13
HB_Donor	2
HB_Acceptor	6
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	7
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	13
Lipinski_Violations	2
XLogP3	0
XLogP	3.45
logP	3.2081
PSA	257.18
MR	158.628
ABS	0.17
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-107.40522
PM7_Total_Energy_ev	-7159.29774
PM7_Electronic_Energy_ev	-75367.69045
PM7_Dipole_Debye	5.8361
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.516
PM7_LUMO_Energy_ev	-1.039
PM7_COSMO_Area_square_ang	513.2
PM7_COSMO_Volue_cubic_ang	700.48
PM7_Electron_Affinity_ev	1.039
PM7_Ionization_Energy_ev	8.516
PM7_Energy_Gap_ev	7.477
PM7_Global_Hardness_ev	3.7385
PM7_Global_Softness_ev	0.2674869600106995
PM7_Chemical_Potential_ev	-4.7775
PM7_Electronigativity_ev	4.7775
PM7_Back_Donation_Energy_ev	-0.934625
PM7_Electrophilicity_ev	3.052628895278855
OPENEYE_Name	2,2-dimethylpropanoyloxymethyl (6~{R},7~{R})-7-[[(2~{Z})-2-(2-aminothiazol-4-yl)-2-methoxyimino-acetyl]amino]-3-[(~{Z})-2-(4-methylthiazol-5-yl)vinyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
SMILES	c1c(nc(s1)N)C(=NOC)C(=O)NC2C(=O)N3C2SCC(=C3C(=O)OCOC(=O)C(C)(C)C)C=Cc4c(ncs4)C
Canonical_SMILES	CO/N=C(/c1csc(n1)N)C(=O)N[C@@H]1C(=O)N2[C@@H]1SCC(=C2C(=O)OCOC(=O)C(C)(C)C)/C=Cc1scnc1C
InChI	1/C25H28N6O7S3/c1-12-15(41-10-27-12)7-6-13-8-39-21-17(29-19(32)16(30-36-5)14-9-40-24(26)28-14)20(33)31(21)18(13)22(34)37-11-38-23(35)25(2,3)4/h6-7,9-10,17,21H,8,11H2,1-5H3,(H2,26,28)(H,29,32)/f/h29H,26H2
InChI_3D	1S/C25H28N6O7S3/c1-12-15(41-10-27-12)7-6-13-8-39-21-17(29-19(32)16(30-36-5)14-9-40-24(26)28-14)20(33)31(21)18(13)22(34)37-11-38-23(35)25(2,3)4/h6-7,9-10,17,21H,8,11H2,1-5H3,(H2,26,28)(H,29,32)/b7-6-,30-16-/t17-,21-/m1/s1
AuxInfo	1/1/N:19,20,21,22,23,11,10,16,1,2,24,5,7,3,4,12,17,8,14,9,18,13,15,6,25,30,26,27,31,28,29,34,32,33,35,38,36,37,41,39,40/E:(2,3,4)/F:m/E:m/rA:69cCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOOOOOOSSSHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;;d4;;;d7;;s4;s7w10;s3;s8;s12;;s7;s9;s17;s5;;;;;;s15s20s21s22;d2s5;s3d6;w12;s8s9s18;s6;s14s17;d9;d13;d14;d15;s13s24;s15s24;s23s28;s1s6;s2s4;s16s18;s1;s2;s10;s11;s16;s16;s17;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s30;s30;s31;/rC:-6.7373,2.8437,0;3.6797,-1.7088,0;-5.7429,2.7379,0;2.5973,-.504,0;3.5103,-.0958,0;-6.0805,4.3242,0;;-.8716,-.4998,0;-2.7429,.0003,0;1.732,-.0026,0;.8653,-.5013,0;-5.2429,1.8718,0;-.8731,-1.4998,0;-4.2429,1.8718,0;.8543,-4.5025,0;.0001,1.0055,0;-2.7429,1.0058,0;-1.7374,1.0058,0;3.718,.8824,0;1.8527,-5.504,0;-.1473,-5.5009,0;.8512,-6.5025,0;-7.2429,.1398,0;-.0094,-3.0011,0;.8527,-5.5025,0;4.1795,-.8408,0;-5.3368,3.6532,0;-5.7429,1.0058,0;-1.7375,.0003,0;-5.976,5.3187,0;-3.7429,1.0058,0;-3.45,-.7068,0;-1.7399,-1.9985,0;-3.7429,2.7379,0;1.7211,-4.0038,0;-.0079,-2.0011,0;-.011,-4.0011,0;-6.7429,1.0058,0;-6.9499,3.8211,0;2.6973,-1.4992,0;-.8713,1.5112,0;-7.0712,2.4716,0;3.8831,-2.1655,0;1.7328,.4974,0;.8645,-1.0013,0;.1718,1.4751,0;.4924,.9183,0;-2.7429,1.5058,0;-1.8679,1.4885,0;4.2071,.7785,0;3.2289,.9862,0;3.8219,1.3715,0;1.8535,-5.004,0;1.8519,-6.004,0;2.3527,-5.5048,0;-.1481,-6.0009,0;-.1465,-5.0009,0;-.6473,-5.5002,0;1.3512,-6.5032,0;.3512,-6.5017,0;.8504,-7.0025,0;-7.6759,.3898,0;-6.8099,-.1102,0;-7.4929,-.2932,0;.4906,-3.0019,0;-.5094,-3.0004,0;-6.3805,5.6126,0;-5.5192,5.522,0;-3.9929,.5728,0;
Duplicates	ChEBI560555_t0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000550000-0000599999/Compound-0000560500-0000560749/ChEBI560555_t0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000550000-0000599999/Compound-0000560500-0000560749/ChEBI560555_t0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000550000-0000599999/Compound-0000560500-0000560749/ChEBI560555_t0.sdf