CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI31368_m1_t0 (9337)

Formula C₁₉H₂₅N₆O₅S₂

MW 481.56

InChIKey HVFLCNVBZFFHBT-BBTDSKFENA-O

Entry_Date 2023-11-01

Net_Charge 1

Number_Atoms 57

Number_Heavy_Atoms 32

Number_Rings 4

Number_Bonds 60

Rotat_Bonds 9

Unbranched_Chain 3

Chiral_Centers 2

ONatoms 11

HB_Donor 3

HB_Acceptor 5

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 11

Lipinski_Violations 1

XLogP3 0

XLogP 0.57

logP 0.9236

PSA 200.75

MR 128.787

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 92.84279

PM7_Total_Energy_ev -5608.5924

PM7_Electronic_Energy_ev -49561.05313

PM7_Dipole_Debye 22.5303

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.295

PM7_LUMO_Energy_ev -4.117

PM7_COSMO_Area_square_ang 445.5

PM7_COSMO_Volue_cubic_ang 541.6

PM7_Electron_Affinity_ev 4.117

PM7_Ionization_Energy_ev 10.295

PM7_Energy_Gap_ev 6.178

PM7_Global_Hardness_ev 3.089

PM7_Global_Softness_ev 0.32372936225315635

PM7_Chemical_Potential_ev -7.206

PM7_Electronigativity_ev 7.206

PM7_Back_Donation_Energy_ev -0.77225

PM7_Electrophilicity_ev 8.40505600517967

OPENEYE_Name (6~{R},7~{R})-7-[[(2~{Z})-2-(2-aminothiazol-4-yl)-2-methoxyimino-acetyl]amino]-3-[(1-methylpyrrolidin-1-ium-1-yl)methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

SMILES c1c(nc(s1)N)C(=NOC)C(=O)NC2C(=O)N3C2SCC(=C3C(=O)O)C[N+]4(CCCC4)C

Canonical_SMILES CO/N=C(/c1csc(n1)N)C(=O)N[C@@H]1C(=O)N2[C@@H]1SCC(=C2C(=O)O)C[N+]1(C)CCCC1

InChI 1/C19H24N6O5S2/c1-25(5-3-4-6-25)7-10-8-31-17-13(16(27)24(17)14(10)18(28)29)22-15(26)12(23-30-2)11-9-32-19(20)21-11/h9,13,17H,3-8H2,1-2H3,(H3-,20,21,22,26,28,29)/p+1/fC19H25N6O5S2/h22,28H,20H2/q+1

InChI_3D 1S/C19H24N6O5S2/c1-25(5-3-4-6-25)7-10-8-31-17-13(16(27)24(17)14(10)18(28)29)22-15(26)12(23-30-2)11-9-32-19(20)21-11/h9,13,17H,3-8H2,1-2H3,(H3-,20,21,22,26,28,29)/p+1/b23-12-/t13-,17-/m1/s1

AuxInfo 1/2/N:17,18,11,12,13,14,19,10,1,5,2,7,15,4,9,6,16,8,3,23,20,24,21,22,25,28,26,27,29,30,32,31/E:(3,4)(5,6)(28,29)/F:17,18,11,12,13,14,19,10,1,5,2,7,15,4,9,6,16,8,3,23,20,24,21,22,25,28,26,29,27,30,32,31/E:(3,4)(5,6)/CRV:25+1,29-1/rA:57cCCCCCCCCCCCCCCCCCCCNNNNNN+OOOOOSSHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;d4;;s2;s4;s7;s5;;s11;s11;s12;s6;s15;;;s5;s2d3;w7;s4s6s16;s3;s9s15;s13s14s17s19;d6;d8;d9;s8;s18s21;s1s3;s10s16;s1;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s16;s17;s17;s17;s18;s18;s18;s19;s19;s23;s23;s24;s29;/rC:-6.7373,2.8437,0;-5.7429,2.7379,0;-6.0805,4.3242,0;-.8716,-.4998,0;;-2.7429,.0003,0;-5.2429,1.8718,0;-.8731,-1.4998,0;-4.2429,1.8718,0;.0001,1.0055,0;3.9921,-1.5516,0;3.7862,-.5715,0;3.1236,-2.0472,0;2.7906,-.462,0;-2.7429,1.0058,0;-1.7374,1.0058,0;1.3505,-2.7942,0;-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;2.3795,-1.3786,0;-3.45,-.7068,0;-.0079,-2.0011,0;-3.7429,2.7379,0;-1.7399,-1.9985,0;-6.7429,1.0058,0;-6.9499,3.8211,0;-.8713,1.5112,0;-7.0712,2.4716,0;.1718,1.4751,0;.4924,.9183,0;4.4681,-1.3987,0;4.1935,-2.0093,0;3.7882,-.0715,0;4.2836,-.5209,0;3.4163,-2.4526,0;2.7517,-2.3814,0;2.3157,-.3059,0;2.8966,.0266,0;-2.7429,1.5058,0;-1.8679,1.4885,0;1.7549,-3.0881,0;.9461,-2.5002,0;1.0565,-3.1986,0;-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;-1.7407,-2.4985,0;

Duplicates ChEBI31368_m1_t0;ChEBI59349_t0;ChEBI94672_t0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031250-0000031499/ChEBI31368_m1_t0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031250-0000031499/ChEBI31368_m1_t0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031250-0000031499/ChEBI31368_m1_t0.sdf

Formula	C₁₉H₂₅N₆O₅S₂
MW	481.56
InChIKey	HVFLCNVBZFFHBT-BBTDSKFENA-O
Entry_Date	2023-11-01
Net_Charge	1
Number_Atoms	57
Number_Heavy_Atoms	32
Number_Rings	4
Number_Bonds	60
Rotat_Bonds	9
Unbranched_Chain	3
Chiral_Centers	2
ONatoms	11
HB_Donor	3
HB_Acceptor	5
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	11
Lipinski_Violations	1
XLogP3	0
XLogP	0.57
logP	0.9236
PSA	200.75
MR	128.787
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	92.84279
PM7_Total_Energy_ev	-5608.5924
PM7_Electronic_Energy_ev	-49561.05313
PM7_Dipole_Debye	22.5303
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.295
PM7_LUMO_Energy_ev	-4.117
PM7_COSMO_Area_square_ang	445.5
PM7_COSMO_Volue_cubic_ang	541.6
PM7_Electron_Affinity_ev	4.117
PM7_Ionization_Energy_ev	10.295
PM7_Energy_Gap_ev	6.178
PM7_Global_Hardness_ev	3.089
PM7_Global_Softness_ev	0.32372936225315635
PM7_Chemical_Potential_ev	-7.206
PM7_Electronigativity_ev	7.206
PM7_Back_Donation_Energy_ev	-0.77225
PM7_Electrophilicity_ev	8.40505600517967
OPENEYE_Name	(6~{R},7~{R})-7-[[(2~{Z})-2-(2-aminothiazol-4-yl)-2-methoxyimino-acetyl]amino]-3-[(1-methylpyrrolidin-1-ium-1-yl)methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
SMILES	c1c(nc(s1)N)C(=NOC)C(=O)NC2C(=O)N3C2SCC(=C3C(=O)O)C[N+]4(CCCC4)C
Canonical_SMILES	CO/N=C(/c1csc(n1)N)C(=O)N[C@@H]1C(=O)N2[C@@H]1SCC(=C2C(=O)O)C[N+]1(C)CCCC1
InChI	1/C19H24N6O5S2/c1-25(5-3-4-6-25)7-10-8-31-17-13(16(27)24(17)14(10)18(28)29)22-15(26)12(23-30-2)11-9-32-19(20)21-11/h9,13,17H,3-8H2,1-2H3,(H3-,20,21,22,26,28,29)/p+1/fC19H25N6O5S2/h22,28H,20H2/q+1
InChI_3D	1S/C19H24N6O5S2/c1-25(5-3-4-6-25)7-10-8-31-17-13(16(27)24(17)14(10)18(28)29)22-15(26)12(23-30-2)11-9-32-19(20)21-11/h9,13,17H,3-8H2,1-2H3,(H3-,20,21,22,26,28,29)/p+1/b23-12-/t13-,17-/m1/s1
AuxInfo	1/2/N:17,18,11,12,13,14,19,10,1,5,2,7,15,4,9,6,16,8,3,23,20,24,21,22,25,28,26,27,29,30,32,31/E:(3,4)(5,6)(28,29)/F:17,18,11,12,13,14,19,10,1,5,2,7,15,4,9,6,16,8,3,23,20,24,21,22,25,28,26,29,27,30,32,31/E:(3,4)(5,6)/CRV:25+1,29-1/rA:57cCCCCCCCCCCCCCCCCCCCNNNNNN+OOOOOSSHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;d4;;s2;s4;s7;s5;;s11;s11;s12;s6;s15;;;s5;s2d3;w7;s4s6s16;s3;s9s15;s13s14s17s19;d6;d8;d9;s8;s18s21;s1s3;s10s16;s1;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s16;s17;s17;s17;s18;s18;s18;s19;s19;s23;s23;s24;s29;/rC:-6.7373,2.8437,0;-5.7429,2.7379,0;-6.0805,4.3242,0;-.8716,-.4998,0;;-2.7429,.0003,0;-5.2429,1.8718,0;-.8731,-1.4998,0;-4.2429,1.8718,0;.0001,1.0055,0;3.9921,-1.5516,0;3.7862,-.5715,0;3.1236,-2.0472,0;2.7906,-.462,0;-2.7429,1.0058,0;-1.7374,1.0058,0;1.3505,-2.7942,0;-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;2.3795,-1.3786,0;-3.45,-.7068,0;-.0079,-2.0011,0;-3.7429,2.7379,0;-1.7399,-1.9985,0;-6.7429,1.0058,0;-6.9499,3.8211,0;-.8713,1.5112,0;-7.0712,2.4716,0;.1718,1.4751,0;.4924,.9183,0;4.4681,-1.3987,0;4.1935,-2.0093,0;3.7882,-.0715,0;4.2836,-.5209,0;3.4163,-2.4526,0;2.7517,-2.3814,0;2.3157,-.3059,0;2.8966,.0266,0;-2.7429,1.5058,0;-1.8679,1.4885,0;1.7549,-3.0881,0;.9461,-2.5002,0;1.0565,-3.1986,0;-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;-1.7407,-2.4985,0;
Duplicates	ChEBI31368_m1_t0;ChEBI59349_t0;ChEBI94672_t0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031250-0000031499/ChEBI31368_m1_t0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031250-0000031499/ChEBI31368_m1_t0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031250-0000031499/ChEBI31368_m1_t0.sdf