CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI560555_t1 (108783)

Formula C₂₅H₂₈N₆O₇S₃

MW 620.71

InChIKey RGORLPIDWUFZQB-CKFYMFOVNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 69

Number_Heavy_Atoms 41

Number_Rings 4

Number_Bonds 72

Rotat_Bonds 12

Unbranched_Chain 3

Chiral_Centers 3

ONatoms 13

HB_Donor 1

HB_Acceptor 6

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 7

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 13

Lipinski_Violations 2

XLogP3 0

XLogP 3.01

logP 3.0307

PSA 257.51

MR 159.985

ABS 0.17

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -80.21305

PM7_Total_Energy_ev -7158.12813

PM7_Electronic_Energy_ev -74538.98722

PM7_Dipole_Debye 3.81686

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.472

PM7_LUMO_Energy_ev -0.988

PM7_COSMO_Area_square_ang 515.49

PM7_COSMO_Volue_cubic_ang 697.22

PM7_Electron_Affinity_ev 0.988

PM7_Ionization_Energy_ev 8.472

PM7_Energy_Gap_ev 7.484

PM7_Global_Hardness_ev 3.742

PM7_Global_Softness_ev 0.2672367717797969

PM7_Chemical_Potential_ev -4.73

PM7_Electronigativity_ev 4.73

PM7_Back_Donation_Energy_ev -0.9355

PM7_Electrophilicity_ev 2.989430785676109

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

SMILES c1c(nc(s1)N)C(=NOC)C(=O)N=C2C(=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/1C(=O)N2[C@@H]1SC[C@H]([C@H]2C(=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/h6-7,9-10,13,18,21H,8,11H2,1-5H3,(H2,26,28)/f/h26H2

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/h6-7,9-10,13,18,21H,8,11H2,1-5H3,(H2,26,28)/b7-6-,29-17+,30-16-/t13-,18+,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;;;s7;;s4;s7w10;s3;s8;s12;;s7;s9;s17;s5;;;;;;s15s20s21s22;d2s5;s3d6;w12;s8s9s18;s6;s14w17;d9;d13;d14;d15;s13s24;s15s24;s23s28;s1s6;s2s4;s16s18;s1;s2;s7;s8;s10;s11;s16;s16;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s30;s30;/rC:-4.2678,5.1299,0;4.6554,1.1876,0;-3.6395,4.3519,0;3.0517,1.414,0;3.4883,2.3137,0;-2.7565,5.7123,0;;-.8716,-.4998,0;-2.7429,.0003,0;2.0667,1.2414,0;1.7237,.3021,0;-3.8983,3.3859,0;-.2304,-1.2671,0;-3.1912,2.6788,0;.3643,-4.6798,0;.0001,1.0055,0;-2.7429,1.0058,0;-1.7374,1.0058,0;3.0183,3.1964,0;.2382,-6.0884,0;1.7729,-4.8059,0;1.6468,-6.2145,0;-6.089,1.9024,0;.067,-2.9735,0;1.0056,-5.4472,0;4.4799,2.1737,0;-2.7051,4.712,0;-4.8642,3.1271,0;-1.7375,.0003,0;-1.3965,6.8136,0;-3.45,1.7129,0;-3.45,-.7068,0;.7548,-1.0955,0;-2.2253,2.9377,0;-.6208,-4.8515,0;-.5743,-2.2061,0;.7082,-3.7408,0;-5.123,2.1612,0;-3.727,5.9713,0;3.7684,.7163,0;-.8713,1.5112,0;-4.767,5.1028,0;5.105,.9687,0;.1701,-.4702,0;-1.1934,-.8825,0;1.7457,1.6248,0;2.0447,-.0813,0;.1718,1.4751,0;.4924,.9183,0;-1.8679,1.4885,0;3.4596,3.4314,0;2.5769,2.9613,0;2.7832,3.6377,0;-.0824,-5.7047,0;.5588,-6.4721,0;-.1455,-6.409,0;1.4523,-4.4222,0;2.0935,-5.1896,0;2.1566,-4.4853,0;1.2631,-6.5351,0;2.0305,-5.8939,0;1.9674,-6.5982,0;-5.9596,1.4194,0;-6.2184,2.3853,0;-6.5719,1.773,0;-.3167,-3.2941,0;.4506,-2.6529,0;-1.4747,7.3074,0;-.9297,6.6344,0;

Duplicates ChEBI560555_t1

mol2_Path /CCDB/ChEBI/Database/Compound-0000550000-0000599999/Compound-0000560500-0000560749/ChEBI560555_t1.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000550000-0000599999/Compound-0000560500-0000560749/ChEBI560555_t1.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000550000-0000599999/Compound-0000560500-0000560749/ChEBI560555_t1.sdf

Formula	C₂₅H₂₈N₆O₇S₃
MW	620.71
InChIKey	RGORLPIDWUFZQB-CKFYMFOVNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	69
Number_Heavy_Atoms	41
Number_Rings	4
Number_Bonds	72
Rotat_Bonds	12
Unbranched_Chain	3
Chiral_Centers	3
ONatoms	13
HB_Donor	1
HB_Acceptor	6
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	7
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	13
Lipinski_Violations	2
XLogP3	0
XLogP	3.01
logP	3.0307
PSA	257.51
MR	159.985
ABS	0.17
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-80.21305
PM7_Total_Energy_ev	-7158.12813
PM7_Electronic_Energy_ev	-74538.98722
PM7_Dipole_Debye	3.81686
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.472
PM7_LUMO_Energy_ev	-0.988
PM7_COSMO_Area_square_ang	515.49
PM7_COSMO_Volue_cubic_ang	697.22
PM7_Electron_Affinity_ev	0.988
PM7_Ionization_Energy_ev	8.472
PM7_Energy_Gap_ev	7.484
PM7_Global_Hardness_ev	3.742
PM7_Global_Softness_ev	0.2672367717797969
PM7_Chemical_Potential_ev	-4.73
PM7_Electronigativity_ev	4.73
PM7_Back_Donation_Energy_ev	-0.9355
PM7_Electrophilicity_ev	2.989430785676109
OPENEYE_Name	2,2-dimethylpropanoyloxymethyl (2~{S},3~{S},6~{R},7~{E})-7-[(2~{Z})-2-(2-aminothiazol-4-yl)-2-methoxyimino-acetyl]imino-3-[(~{Z})-2-(4-methylthiazol-5-yl)vinyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-2-carboxylate
SMILES	c1c(nc(s1)N)C(=NOC)C(=O)N=C2C(=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/1C(=O)N2[C@@H]1SC[C@H]([C@H]2C(=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/h6-7,9-10,13,18,21H,8,11H2,1-5H3,(H2,26,28)/f/h26H2
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/h6-7,9-10,13,18,21H,8,11H2,1-5H3,(H2,26,28)/b7-6-,29-17+,30-16-/t13-,18+,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;;;s7;;s4;s7w10;s3;s8;s12;;s7;s9;s17;s5;;;;;;s15s20s21s22;d2s5;s3d6;w12;s8s9s18;s6;s14w17;d9;d13;d14;d15;s13s24;s15s24;s23s28;s1s6;s2s4;s16s18;s1;s2;s7;s8;s10;s11;s16;s16;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s30;s30;/rC:-4.2678,5.1299,0;4.6554,1.1876,0;-3.6395,4.3519,0;3.0517,1.414,0;3.4883,2.3137,0;-2.7565,5.7123,0;;-.8716,-.4998,0;-2.7429,.0003,0;2.0667,1.2414,0;1.7237,.3021,0;-3.8983,3.3859,0;-.2304,-1.2671,0;-3.1912,2.6788,0;.3643,-4.6798,0;.0001,1.0055,0;-2.7429,1.0058,0;-1.7374,1.0058,0;3.0183,3.1964,0;.2382,-6.0884,0;1.7729,-4.8059,0;1.6468,-6.2145,0;-6.089,1.9024,0;.067,-2.9735,0;1.0056,-5.4472,0;4.4799,2.1737,0;-2.7051,4.712,0;-4.8642,3.1271,0;-1.7375,.0003,0;-1.3965,6.8136,0;-3.45,1.7129,0;-3.45,-.7068,0;.7548,-1.0955,0;-2.2253,2.9377,0;-.6208,-4.8515,0;-.5743,-2.2061,0;.7082,-3.7408,0;-5.123,2.1612,0;-3.727,5.9713,0;3.7684,.7163,0;-.8713,1.5112,0;-4.767,5.1028,0;5.105,.9687,0;.1701,-.4702,0;-1.1934,-.8825,0;1.7457,1.6248,0;2.0447,-.0813,0;.1718,1.4751,0;.4924,.9183,0;-1.8679,1.4885,0;3.4596,3.4314,0;2.5769,2.9613,0;2.7832,3.6377,0;-.0824,-5.7047,0;.5588,-6.4721,0;-.1455,-6.409,0;1.4523,-4.4222,0;2.0935,-5.1896,0;2.1566,-4.4853,0;1.2631,-6.5351,0;2.0305,-5.8939,0;1.9674,-6.5982,0;-5.9596,1.4194,0;-6.2184,2.3853,0;-6.5719,1.773,0;-.3167,-3.2941,0;.4506,-2.6529,0;-1.4747,7.3074,0;-.9297,6.6344,0;
Duplicates	ChEBI560555_t1
mol2_Path	/CCDB/ChEBI/Database/Compound-0000550000-0000599999/Compound-0000560500-0000560749/ChEBI560555_t1.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000550000-0000599999/Compound-0000560500-0000560749/ChEBI560555_t1.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000550000-0000599999/Compound-0000560500-0000560749/ChEBI560555_t1.sdf