CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI31383_m1_t0 (9361)

Formula C₁₉H₁₆N₅O₇S₃

MW 522.54

InChIKey ZBHXIWJRIFEVQY-MPCUERMTNA-M

Entry_Date 2023-11-01

Net_Charge -1

Number_Atoms 51

Number_Heavy_Atoms 34

Number_Rings 4

Number_Bonds 54

Rotat_Bonds 11

Unbranched_Chain 3

Chiral_Centers 2

ONatoms 12

HB_Donor 3

HB_Acceptor 6

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 7

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 12

Lipinski_Violations 2

XLogP3 0

XLogP 1.6

logP 1.891

PSA 256.26

MR 128.57

ABS 0.11

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -116.30436

PM7_Total_Energy_ev -6075.22193

PM7_Electronic_Energy_ev -50236.01747

PM7_Dipole_Debye 15.70628

PM7_Point_Group C1

PM7_HOMO_Energy_ev -5.441

PM7_LUMO_Energy_ev 0.684

PM7_COSMO_Area_square_ang 465.02

PM7_COSMO_Volue_cubic_ang 556.41

PM7_Electron_Affinity_ev -0.684

PM7_Ionization_Energy_ev 5.441

PM7_Energy_Gap_ev 6.125

PM7_Global_Hardness_ev 3.0625

PM7_Global_Softness_ev 0.32653061224489793

PM7_Chemical_Potential_ev -2.3785

PM7_Electronigativity_ev 2.3785

PM7_Back_Donation_Energy_ev -0.765625

PM7_Electrophilicity_ev 0.9236346530612245

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

SMILES c1cc(oc1)C(=O)SCC2=C(N3C(=O)C(C3SC2)NC(=O)C(=NOC)c4csc(n4)N)C(=O)[O-]

Canonical_SMILES CO/N=C(/c1csc(n1)N)C(=O)N[C@@H]1C(=O)N2[C@@H]1SCC(=C2C(=O)O)CSC(=O)c1ccco1

InChI 1/C19H17N5O7S3/c1-30-23-11(9-7-34-19(20)21-9)14(25)22-12-15(26)24-13(17(27)28)8(5-32-16(12)24)6-33-18(29)10-3-2-4-31-10/h2-4,7,12,16H,5-6H2,1H3,(H2,20,21)(H,22,25)(H,27,28)/p-1/fC19H16N5O7S3/h22H,20H2/q-1

InChI_3D 1S/C19H17N5O7S3/c1-30-23-11(9-7-34-19(20)21-9)14(25)22-12-15(26)24-13(17(27)28)8(5-32-16(12)24)6-33-18(29)10-3-2-4-31-10/h2-4,7,12,16H,5-6H2,1H3,(H2,20,21)(H,22,25)(H,27,28)/b23-11-/t12-,16-/m1/s1

AuxInfo 1/1/N:18,1,2,3,15,19,4,9,5,6,11,16,8,14,10,17,13,12,7,23,20,24,21,22,29,26,25,28,27,31,30,33,34,32/E:(27,28)/F:m/E:m/rA:50cCCCCCCCCCCCCCCCCCCCNNNNNO-OOOOOOSSSHHHHHHHHHHHHHHHH/rB:s1;d1;;d4;d2;;;d8;;s5;s6;s8;s11;s9;s10;s16;;s9;s5d7;w11;s8s10s17;s7;s14s16;s13;d10;d12;d13;d14;s3s6;s18s21;s4s7;s15s17;s12s19;s1;s2;s3;s4;s15;s15;s16;s17;s18;s18;s18;s19;s19;s23;s23;s24;/rC:5.0486,-1.3446,0;4.3786,-.6002,0;4.5463,-2.2092,0;-6.7373,2.8437,0;-5.7429,2.7379,0;3.4626,-1.0053,0;-6.0805,4.3242,0;-.8716,-.4998,0;;-2.7429,.0003,0;-5.2429,1.8718,0;2.5973,-.504,0;-.8731,-1.4998,0;-4.2429,1.8718,0;.0001,1.0055,0;-2.7429,1.0058,0;-1.7374,1.0058,0;-7.2429,.1398,0;.8653,-.5013,0;-5.3368,3.6532,0;-5.7429,1.0058,0;-1.7375,.0003,0;-5.976,5.3187,0;-3.7429,1.0058,0;-.0079,-2.0011,0;-3.45,-.7068,0;2.5988,.496,0;-1.7399,-1.9985,0;-3.7429,2.7379,0;3.5671,-2.0044,0;-6.7429,1.0058,0;-6.9499,3.8211,0;-.8713,1.5112,0;1.7305,-1.0026,0;5.546,-1.293,0;4.4832,-.1113,0;4.7498,-2.6659,0;-7.0712,2.4716,0;.1718,1.4751,0;.4924,.9183,0;-2.7429,1.5058,0;-1.8679,1.4885,0;-7.6759,.3898,0;-6.8099,-.1102,0;-7.4929,-.2932,0;1.1159,-.0687,0;.6146,-.9339,0;-6.3805,5.6126,0;-5.5192,5.522,0;-3.9929,.5728,0;

Duplicates ChEBI31383_m1_t0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031250-0000031499/ChEBI31383_m1_t0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031250-0000031499/ChEBI31383_m1_t0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031250-0000031499/ChEBI31383_m1_t0.sdf

Formula	C₁₉H₁₆N₅O₇S₃
MW	522.54
InChIKey	ZBHXIWJRIFEVQY-MPCUERMTNA-M
Entry_Date	2023-11-01
Net_Charge	-1
Number_Atoms	51
Number_Heavy_Atoms	34
Number_Rings	4
Number_Bonds	54
Rotat_Bonds	11
Unbranched_Chain	3
Chiral_Centers	2
ONatoms	12
HB_Donor	3
HB_Acceptor	6
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	7
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	12
Lipinski_Violations	2
XLogP3	0
XLogP	1.6
logP	1.891
PSA	256.26
MR	128.57
ABS	0.11
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-116.30436
PM7_Total_Energy_ev	-6075.22193
PM7_Electronic_Energy_ev	-50236.01747
PM7_Dipole_Debye	15.70628
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-5.441
PM7_LUMO_Energy_ev	0.684
PM7_COSMO_Area_square_ang	465.02
PM7_COSMO_Volue_cubic_ang	556.41
PM7_Electron_Affinity_ev	-0.684
PM7_Ionization_Energy_ev	5.441
PM7_Energy_Gap_ev	6.125
PM7_Global_Hardness_ev	3.0625
PM7_Global_Softness_ev	0.32653061224489793
PM7_Chemical_Potential_ev	-2.3785
PM7_Electronigativity_ev	2.3785
PM7_Back_Donation_Energy_ev	-0.765625
PM7_Electrophilicity_ev	0.9236346530612245
OPENEYE_Name	(6~{R},7~{R})-7-[[(2~{Z})-2-(2-aminothiazol-4-yl)-2-methoxyimino-acetyl]amino]-3-(furan-2-carbonylsulfanylmethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
SMILES	c1cc(oc1)C(=O)SCC2=C(N3C(=O)C(C3SC2)NC(=O)C(=NOC)c4csc(n4)N)C(=O)[O-]
Canonical_SMILES	CO/N=C(/c1csc(n1)N)C(=O)N[C@@H]1C(=O)N2[C@@H]1SCC(=C2C(=O)O)CSC(=O)c1ccco1
InChI	1/C19H17N5O7S3/c1-30-23-11(9-7-34-19(20)21-9)14(25)22-12-15(26)24-13(17(27)28)8(5-32-16(12)24)6-33-18(29)10-3-2-4-31-10/h2-4,7,12,16H,5-6H2,1H3,(H2,20,21)(H,22,25)(H,27,28)/p-1/fC19H16N5O7S3/h22H,20H2/q-1
InChI_3D	1S/C19H17N5O7S3/c1-30-23-11(9-7-34-19(20)21-9)14(25)22-12-15(26)24-13(17(27)28)8(5-32-16(12)24)6-33-18(29)10-3-2-4-31-10/h2-4,7,12,16H,5-6H2,1H3,(H2,20,21)(H,22,25)(H,27,28)/b23-11-/t12-,16-/m1/s1
AuxInfo	1/1/N:18,1,2,3,15,19,4,9,5,6,11,16,8,14,10,17,13,12,7,23,20,24,21,22,29,26,25,28,27,31,30,33,34,32/E:(27,28)/F:m/E:m/rA:50cCCCCCCCCCCCCCCCCCCCNNNNNO-OOOOOOSSSHHHHHHHHHHHHHHHH/rB:s1;d1;;d4;d2;;;d8;;s5;s6;s8;s11;s9;s10;s16;;s9;s5d7;w11;s8s10s17;s7;s14s16;s13;d10;d12;d13;d14;s3s6;s18s21;s4s7;s15s17;s12s19;s1;s2;s3;s4;s15;s15;s16;s17;s18;s18;s18;s19;s19;s23;s23;s24;/rC:5.0486,-1.3446,0;4.3786,-.6002,0;4.5463,-2.2092,0;-6.7373,2.8437,0;-5.7429,2.7379,0;3.4626,-1.0053,0;-6.0805,4.3242,0;-.8716,-.4998,0;;-2.7429,.0003,0;-5.2429,1.8718,0;2.5973,-.504,0;-.8731,-1.4998,0;-4.2429,1.8718,0;.0001,1.0055,0;-2.7429,1.0058,0;-1.7374,1.0058,0;-7.2429,.1398,0;.8653,-.5013,0;-5.3368,3.6532,0;-5.7429,1.0058,0;-1.7375,.0003,0;-5.976,5.3187,0;-3.7429,1.0058,0;-.0079,-2.0011,0;-3.45,-.7068,0;2.5988,.496,0;-1.7399,-1.9985,0;-3.7429,2.7379,0;3.5671,-2.0044,0;-6.7429,1.0058,0;-6.9499,3.8211,0;-.8713,1.5112,0;1.7305,-1.0026,0;5.546,-1.293,0;4.4832,-.1113,0;4.7498,-2.6659,0;-7.0712,2.4716,0;.1718,1.4751,0;.4924,.9183,0;-2.7429,1.5058,0;-1.8679,1.4885,0;-7.6759,.3898,0;-6.8099,-.1102,0;-7.4929,-.2932,0;1.1159,-.0687,0;.6146,-.9339,0;-6.3805,5.6126,0;-5.5192,5.522,0;-3.9929,.5728,0;
Duplicates	ChEBI31383_m1_t0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031250-0000031499/ChEBI31383_m1_t0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031250-0000031499/ChEBI31383_m1_t0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031250-0000031499/ChEBI31383_m1_t0.sdf