CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI31384_m1_t1 (9364)

Formula C₁₆H₁₄N₇O₅S₄

MW 512.57

InChIKey WRYMURCKWAKNGE-VHQULHNPNA-M

Entry_Date 2023-11-01

Net_Charge -1

Number_Atoms 47

Number_Heavy_Atoms 32

Number_Rings 4

Number_Bonds 50

Rotat_Bonds 9

Unbranched_Chain 3

Chiral_Centers 3

ONatoms 12

HB_Donor 2

HB_Acceptor 7

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 8

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 12

Lipinski_Violations 2

XLogP3 0

XLogP 1.52

logP 1.1908

PSA 280.4

MR 125.064

ABS 0.11

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 6.06453

PM7_Total_Energy_ev -5637.0202

PM7_Electronic_Energy_ev -47832.87927

PM7_Dipole_Debye 18.57111

PM7_Point_Group C1

PM7_HOMO_Energy_ev -5.545

PM7_LUMO_Energy_ev 0.927

PM7_COSMO_Area_square_ang 419.66

PM7_COSMO_Volue_cubic_ang 528.71

PM7_Electron_Affinity_ev -0.927

PM7_Ionization_Energy_ev 5.545

PM7_Energy_Gap_ev 6.472

PM7_Global_Hardness_ev 3.236

PM7_Global_Softness_ev 0.30902348578491967

PM7_Chemical_Potential_ev -2.309

PM7_Electronigativity_ev 2.309

PM7_Back_Donation_Energy_ev -0.809

PM7_Electrophilicity_ev 0.8237764215080347

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

SMILES c1c(snn1)SCC2C(N3C(=O)C(=NC(=O)C(=NOC)c4csc(n4)N)C3SC2)C(=O)[O-]

Canonical_SMILES CO/N=C(C(=O)/N=C1/C(=O)N2[C@@H]1SC[C@H]([C@H]2C(=O)O)CSc1cnns1)/c1csc(n1)N

InChI 1/C16H15N7O5S4/c1-28-21-9(7-5-31-16(17)19-7)12(24)20-10-13(25)23-11(15(26)27)6(4-30-14(10)23)3-29-8-2-18-22-32-8/h2,5-6,11,14H,3-4H2,1H3,(H2,17,19)(H,26,27)/p-1/fC16H14N7O5S4/h17H2/q-1

InChI_3D 1S/C16H15N7O5S4/c1-28-21-9(7-5-31-16(17)19-7)12(24)20-10-13(25)23-11(15(26)27)6(4-30-14(10)23)3-29-8-2-18-22-32-8/h2,5-6,11,14H,3-4H2,1H3,(H2,17,19)(H,26,27)/b20-10-,21-9-/t6-,11+,14-/m1/s1

AuxInfo 1/1/N:15,1,16,12,2,7,3,4,9,13,6,11,8,14,10,5,22,17,18,23,20,19,21,27,25,24,26,28,32,31,29,30/E:(26,27)/F:m/E:m/rA:46cCCCCCCCCCCCCCCCCNNNNNNNOOO-OOSSSSHHHHHHHHHHHHHH/rB:;d2;d1;;;s6;;s3;s6;s9;s7;s8;s13;;s7;s1;s3d5;d17;w9;s6s8s14;s5;s11w13;d10;d8;s10;d11;s15s20;s2s5;s4s19;s12s14;s4s16;s1;s2;s6;s7;s12;s12;s14;s15;s15;s15;s16;s16;s22;s22;/rC:3.1048,-1.2613,0;-4.2678,5.1299,0;-3.6395,4.3519,0;3.3507,-.292,0;-2.7565,5.7123,0;-.8716,-.4998,0;;-2.7429,.0003,0;-3.8983,3.3859,0;-1.5152,-1.2651,0;-3.1912,2.6788,0;.0001,1.0055,0;-2.7429,1.0058,0;-1.7374,1.0058,0;-6.089,1.9024,0;1.7237,.3021,0;3.9534,-1.7932,0;-2.7051,4.712,0;4.7231,-1.1524,0;-4.8642,3.1271,0;-1.7375,.0003,0;-1.3965,6.8136,0;-3.45,1.7129,0;-2.4998,-1.0904,0;-3.45,-.7068,0;-1.1742,-2.2052,0;-2.2253,2.9377,0;-5.123,2.1612,0;-3.727,5.9713,0;4.3485,-.2203,0;-.8713,1.5112,0;2.7087,.4747,0;2.6407,-1.4473,0;-4.767,5.1028,0;-.551,-.8835,0;.1701,-.4702,0;.1718,1.4751,0;.4924,.9183,0;-1.8679,1.4885,0;-5.9596,1.4194,0;-6.2184,2.3853,0;-6.5719,1.773,0;1.6374,.7946,0;1.81,-.1904,0;-1.4747,7.3074,0;-.9297,6.6344,0;

Duplicates ChEBI31384_m1_t1;ChEBI55488_t1;ChEBI55494_t1

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031250-0000031499/ChEBI31384_m1_t1.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031250-0000031499/ChEBI31384_m1_t1.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031250-0000031499/ChEBI31384_m1_t1.sdf

Formula	C₁₆H₁₄N₇O₅S₄
MW	512.57
InChIKey	WRYMURCKWAKNGE-VHQULHNPNA-M
Entry_Date	2023-11-01
Net_Charge	-1
Number_Atoms	47
Number_Heavy_Atoms	32
Number_Rings	4
Number_Bonds	50
Rotat_Bonds	9
Unbranched_Chain	3
Chiral_Centers	3
ONatoms	12
HB_Donor	2
HB_Acceptor	7
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	8
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	12
Lipinski_Violations	2
XLogP3	0
XLogP	1.52
logP	1.1908
PSA	280.4
MR	125.064
ABS	0.11
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	6.06453
PM7_Total_Energy_ev	-5637.0202
PM7_Electronic_Energy_ev	-47832.87927
PM7_Dipole_Debye	18.57111
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-5.545
PM7_LUMO_Energy_ev	0.927
PM7_COSMO_Area_square_ang	419.66
PM7_COSMO_Volue_cubic_ang	528.71
PM7_Electron_Affinity_ev	-0.927
PM7_Ionization_Energy_ev	5.545
PM7_Energy_Gap_ev	6.472
PM7_Global_Hardness_ev	3.236
PM7_Global_Softness_ev	0.30902348578491967
PM7_Chemical_Potential_ev	-2.309
PM7_Electronigativity_ev	2.309
PM7_Back_Donation_Energy_ev	-0.809
PM7_Electrophilicity_ev	0.8237764215080347
OPENEYE_Name	(2~{S},3~{S},6~{R},7~{Z})-7-[(2~{Z})-2-(2-aminothiazol-4-yl)-2-methoxyimino-acetyl]imino-8-oxo-3-(thiadiazol-5-ylsulfanylmethyl)-5-thia-1-azabicyclo[4.2.0]octane-2-carboxylate
SMILES	c1c(snn1)SCC2C(N3C(=O)C(=NC(=O)C(=NOC)c4csc(n4)N)C3SC2)C(=O)[O-]
Canonical_SMILES	CO/N=C(C(=O)/N=C1/C(=O)N2[C@@H]1SC[C@H]([C@H]2C(=O)O)CSc1cnns1)/c1csc(n1)N
InChI	1/C16H15N7O5S4/c1-28-21-9(7-5-31-16(17)19-7)12(24)20-10-13(25)23-11(15(26)27)6(4-30-14(10)23)3-29-8-2-18-22-32-8/h2,5-6,11,14H,3-4H2,1H3,(H2,17,19)(H,26,27)/p-1/fC16H14N7O5S4/h17H2/q-1
InChI_3D	1S/C16H15N7O5S4/c1-28-21-9(7-5-31-16(17)19-7)12(24)20-10-13(25)23-11(15(26)27)6(4-30-14(10)23)3-29-8-2-18-22-32-8/h2,5-6,11,14H,3-4H2,1H3,(H2,17,19)(H,26,27)/b20-10-,21-9-/t6-,11+,14-/m1/s1
AuxInfo	1/1/N:15,1,16,12,2,7,3,4,9,13,6,11,8,14,10,5,22,17,18,23,20,19,21,27,25,24,26,28,32,31,29,30/E:(26,27)/F:m/E:m/rA:46cCCCCCCCCCCCCCCCCNNNNNNNOOO-OOSSSSHHHHHHHHHHHHHH/rB:;d2;d1;;;s6;;s3;s6;s9;s7;s8;s13;;s7;s1;s3d5;d17;w9;s6s8s14;s5;s11w13;d10;d8;s10;d11;s15s20;s2s5;s4s19;s12s14;s4s16;s1;s2;s6;s7;s12;s12;s14;s15;s15;s15;s16;s16;s22;s22;/rC:3.1048,-1.2613,0;-4.2678,5.1299,0;-3.6395,4.3519,0;3.3507,-.292,0;-2.7565,5.7123,0;-.8716,-.4998,0;;-2.7429,.0003,0;-3.8983,3.3859,0;-1.5152,-1.2651,0;-3.1912,2.6788,0;.0001,1.0055,0;-2.7429,1.0058,0;-1.7374,1.0058,0;-6.089,1.9024,0;1.7237,.3021,0;3.9534,-1.7932,0;-2.7051,4.712,0;4.7231,-1.1524,0;-4.8642,3.1271,0;-1.7375,.0003,0;-1.3965,6.8136,0;-3.45,1.7129,0;-2.4998,-1.0904,0;-3.45,-.7068,0;-1.1742,-2.2052,0;-2.2253,2.9377,0;-5.123,2.1612,0;-3.727,5.9713,0;4.3485,-.2203,0;-.8713,1.5112,0;2.7087,.4747,0;2.6407,-1.4473,0;-4.767,5.1028,0;-.551,-.8835,0;.1701,-.4702,0;.1718,1.4751,0;.4924,.9183,0;-1.8679,1.4885,0;-5.9596,1.4194,0;-6.2184,2.3853,0;-6.5719,1.773,0;1.6374,.7946,0;1.81,-.1904,0;-1.4747,7.3074,0;-.9297,6.6344,0;
Duplicates	ChEBI31384_m1_t1;ChEBI55488_t1;ChEBI55494_t1
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031250-0000031499/ChEBI31384_m1_t1.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031250-0000031499/ChEBI31384_m1_t1.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031250-0000031499/ChEBI31384_m1_t1.sdf