CompChem-Database: compound details

CompChem-Database: details for selected entry

DB01413_t1 (1585)

Formula C₁₉H₂₄N₆O₅S₂

MW 480.56

InChIKey CGTQIFVBTNNAFR-HPHMPNDVNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 57

Number_Heavy_Atoms 32

Number_Rings 4

Number_Bonds 60

Rotat_Bonds 8

Unbranched_Chain 3

Chiral_Centers 3

ONatoms 11

HB_Donor 2

HB_Acceptor 5

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 11

Lipinski_Violations 1

XLogP3 0

XLogP 1.08

logP 0.7462

PSA 201.08

MR 130.144

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 7.43277

PM7_Total_Energy_ev -5598.76875

PM7_Electronic_Energy_ev -50884.03084

PM7_Dipole_Debye 22.26241

PM7_Point_Group C1

PM7_HOMO_Energy_ev -7.694

PM7_LUMO_Energy_ev -1.166

PM7_COSMO_Area_square_ang 418.41

PM7_COSMO_Volue_cubic_ang 525

PM7_Electron_Affinity_ev 1.166

PM7_Ionization_Energy_ev 7.694

PM7_Energy_Gap_ev 6.528

PM7_Global_Hardness_ev 3.264

PM7_Global_Softness_ev 0.30637254901960786

PM7_Chemical_Potential_ev -4.43

PM7_Electronigativity_ev 4.43

PM7_Back_Donation_Energy_ev -0.816

PM7_Electrophilicity_ev 3.006265318627451

OPENEYE_Name (2~{S},3~{S},6~{R},7~{Z})-7-[(2~{Z})-2-(2-aminothiazol-4-yl)-2-methoxyimino-acetyl]imino-3-[(1-methylpyrrolidin-1-ium-1-yl)methyl]-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)[O-])C[N+]4(CCCC4)C

Canonical_SMILES CO/N=C(/c1csc(n1)N)C(=O)/N=C1/C(=O)N2[C@@H]1SC[C@H]([C@H]2C(=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/h9-10,14,17H,3-8H2,1-2H3,(H2-,20,21,28,29)/f/h20H2

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/h9-10,14,17H,3-8H2,1-2H3,(H2-,20,21,28,29)/p+1/b22-13-,23-12-/t10-,14+,17-/m1/s1

AuxInfo 1/2/N:17,18,11,12,13,14,19,10,1,5,2,7,15,4,9,6,16,8,3,23,20,24,21,22,25,29,27,26,28,30,32,31/E:(3,4)(5,6)(28,29)/F:m/E:m/CRV:25+1,29-1/rA:56cCCCCCCCCCCCCCCCCCCCNNNNNN+OOO-OOSSHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s4;;s2;s4;s7;s5;;s11;s11;s12;s6;s15;;;s5;s2d3;w7;s4s6s16;s3;s9w15;s13s14s17s19;d8;d6;s8;d9;s18s21;s1s3;s10s16;s1;s4;s5;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s16;s17;s17;s17;s18;s18;s18;s19;s19;s23;s23;/rC:-4.2678,5.1299,0;-3.6395,4.3519,0;-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;4.7936,1.5088,0;4.0056,2.1269,0;4.4473,.5708,0;3.1728,1.5705,0;-2.7429,1.0058,0;-1.7374,1.0058,0;3.5699,-1.1416,0;-6.089,1.9024,0;1.7237,.3021,0;-2.7051,4.712,0;-4.8642,3.1271,0;-1.7375,.0003,0;-1.3965,6.8136,0;-3.45,1.7129,0;3.4475,.6042,0;-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;-.8713,1.5112,0;-4.767,5.1028,0;-.551,-.8835,0;.1701,-.4702,0;.1718,1.4751,0;.4924,.9183,0;5.0597,1.9321,0;5.2422,1.288,0;3.6855,2.5111,0;4.3539,2.4856,0;4.9321,.4486,0;4.3775,.0757,0;2.7087,1.3846,0;2.9397,2.0128,0;-1.8679,1.4885,0;4.0687,-1.1066,0;3.0712,-1.1765,0;3.6049,-1.6403,0;-5.9596,1.4194,0;-6.2184,2.3853,0;-6.5719,1.773,0;1.81,-.1904,0;1.6374,.7946,0;-1.4747,7.3074,0;-.9297,6.6344,0;

Duplicates DB01413_t1

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001250-0000001499/DB01413_t1.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001250-0000001499/DB01413_t1.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001250-0000001499/DB01413_t1.sdf

Formula	C₁₉H₂₄N₆O₅S₂
MW	480.56
InChIKey	CGTQIFVBTNNAFR-HPHMPNDVNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	57
Number_Heavy_Atoms	32
Number_Rings	4
Number_Bonds	60
Rotat_Bonds	8
Unbranched_Chain	3
Chiral_Centers	3
ONatoms	11
HB_Donor	2
HB_Acceptor	5
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	11
Lipinski_Violations	1
XLogP3	0
XLogP	1.08
logP	0.7462
PSA	201.08
MR	130.144
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	7.43277
PM7_Total_Energy_ev	-5598.76875
PM7_Electronic_Energy_ev	-50884.03084
PM7_Dipole_Debye	22.26241
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-7.694
PM7_LUMO_Energy_ev	-1.166
PM7_COSMO_Area_square_ang	418.41
PM7_COSMO_Volue_cubic_ang	525
PM7_Electron_Affinity_ev	1.166
PM7_Ionization_Energy_ev	7.694
PM7_Energy_Gap_ev	6.528
PM7_Global_Hardness_ev	3.264
PM7_Global_Softness_ev	0.30637254901960786
PM7_Chemical_Potential_ev	-4.43
PM7_Electronigativity_ev	4.43
PM7_Back_Donation_Energy_ev	-0.816
PM7_Electrophilicity_ev	3.006265318627451
OPENEYE_Name	(2~{S},3~{S},6~{R},7~{Z})-7-[(2~{Z})-2-(2-aminothiazol-4-yl)-2-methoxyimino-acetyl]imino-3-[(1-methylpyrrolidin-1-ium-1-yl)methyl]-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)[O-])C[N+]4(CCCC4)C
Canonical_SMILES	CO/N=C(/c1csc(n1)N)C(=O)/N=C1/C(=O)N2[C@@H]1SC[C@H]([C@H]2C(=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/h9-10,14,17H,3-8H2,1-2H3,(H2-,20,21,28,29)/f/h20H2
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/h9-10,14,17H,3-8H2,1-2H3,(H2-,20,21,28,29)/p+1/b22-13-,23-12-/t10-,14+,17-/m1/s1
AuxInfo	1/2/N:17,18,11,12,13,14,19,10,1,5,2,7,15,4,9,6,16,8,3,23,20,24,21,22,25,29,27,26,28,30,32,31/E:(3,4)(5,6)(28,29)/F:m/E:m/CRV:25+1,29-1/rA:56cCCCCCCCCCCCCCCCCCCCNNNNNN+OOO-OOSSHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s4;;s2;s4;s7;s5;;s11;s11;s12;s6;s15;;;s5;s2d3;w7;s4s6s16;s3;s9w15;s13s14s17s19;d8;d6;s8;d9;s18s21;s1s3;s10s16;s1;s4;s5;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s16;s17;s17;s17;s18;s18;s18;s19;s19;s23;s23;/rC:-4.2678,5.1299,0;-3.6395,4.3519,0;-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;4.7936,1.5088,0;4.0056,2.1269,0;4.4473,.5708,0;3.1728,1.5705,0;-2.7429,1.0058,0;-1.7374,1.0058,0;3.5699,-1.1416,0;-6.089,1.9024,0;1.7237,.3021,0;-2.7051,4.712,0;-4.8642,3.1271,0;-1.7375,.0003,0;-1.3965,6.8136,0;-3.45,1.7129,0;3.4475,.6042,0;-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;-.8713,1.5112,0;-4.767,5.1028,0;-.551,-.8835,0;.1701,-.4702,0;.1718,1.4751,0;.4924,.9183,0;5.0597,1.9321,0;5.2422,1.288,0;3.6855,2.5111,0;4.3539,2.4856,0;4.9321,.4486,0;4.3775,.0757,0;2.7087,1.3846,0;2.9397,2.0128,0;-1.8679,1.4885,0;4.0687,-1.1066,0;3.0712,-1.1765,0;3.6049,-1.6403,0;-5.9596,1.4194,0;-6.2184,2.3853,0;-6.5719,1.773,0;1.81,-.1904,0;1.6374,.7946,0;-1.4747,7.3074,0;-.9297,6.6344,0;
Duplicates	DB01413_t1
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001250-0000001499/DB01413_t1.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001250-0000001499/DB01413_t1.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001250-0000001499/DB01413_t1.sdf