CompChem-Database: compound details

CompChem-Database: details for selected entry

DB13461_t1 (11209)

Formula C₁₇H₁₈N₅O₆S₂

MW 452.48

InChIKey ZXUNGXMDWGJQCI-UGGFMQMINA-M

Entry_Date 2023-09-01

Net_Charge -1

Number_Atoms 49

Number_Heavy_Atoms 30

Number_Rings 3

Number_Bonds 51

Rotat_Bonds 9

Unbranched_Chain 3

Chiral_Centers 3

ONatoms 11

HB_Donor 3

HB_Acceptor 6

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 11

Lipinski_Violations 1

XLogP3 0

XLogP -0.54

logP 1.7855

PSA 231.81

MR 114.706

ABS 0.11

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -159.19418

PM7_Total_Energy_ev -5386.98496

PM7_Electronic_Energy_ev -44449.71857

PM7_Dipole_Debye 18.6252

PM7_Point_Group C1

PM7_HOMO_Energy_ev -5.439

PM7_LUMO_Energy_ev 1.144

PM7_COSMO_Area_square_ang 395.52

PM7_COSMO_Volue_cubic_ang 494.79

PM7_Electron_Affinity_ev -1.144

PM7_Ionization_Energy_ev 5.439

PM7_Energy_Gap_ev 6.583

PM7_Global_Hardness_ev 3.2915

PM7_Global_Softness_ev 0.3038128512836093

PM7_Chemical_Potential_ev -2.1475

PM7_Electronigativity_ev 2.1475

PM7_Back_Donation_Energy_ev -0.822875

PM7_Electrophilicity_ev 0.7005554078687528

OPENEYE_Name (2~{S},3~{R},6~{R},7~{E})-7-[(~{Z})-2-(2-aminothiazol-4-yl)pent-2-enoyl]imino-3-(carbamoyloxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-2-carboxylate

SMILES c1c(nc(s1)N)C(=CCC)C(=O)N=C2C(=O)N3C2SCC(C3C(=O)[O-])COC(=O)N

Canonical_SMILES CC/C=C(/c1csc(n1)N)C(=O)/N=C/1C(=O)N2[C@@H]1SC[C@H]([C@H]2C(=O)O)COC(=O)N

InChI 1/C17H19N5O6S2/c1-2-3-8(9-6-30-16(18)20-9)12(23)21-10-13(24)22-11(15(25)26)7(4-28-17(19)27)5-29-14(10)22/h3,6-7,11,14H,2,4-5H2,1H3,(H2,18,20)(H2,19,27)(H,25,26)/p-1/fC17H18N5O6S2/h18-19H2/q-1

InChI_3D 1S/C17H19N5O6S2/c1-2-3-8(9-6-30-16(18)20-9)12(23)21-10-13(24)22-11(15(25)26)7(4-28-17(19)27)5-29-14(10)22/h3,6-7,11,14H,2,4-5H2,1H3,(H2,18,20)(H2,19,27)(H,25,26)/b8-3-,21-10+/t7-,11+,14-/m1/s1

AuxInfo 1/1/N:15,17,7,16,12,1,5,8,2,13,4,10,6,14,9,3,11,20,21,18,22,19,25,23,24,27,26,28,30,29/E:(25,26)/F:m/E:m/rA:48cCCCCCCCCCCCCCCCCCNNNNNOOOOO-OSSHHHHHHHHHHHHHHHHHH/rB:d1;;;s4;;;s2w7;s4;s8;;s5;s6;s13;;s5;s7s15;s2d3;s4s6s14;s3;s11;s10w13;d6;d9;d10;d11;s9;s11s16;s1s3;s12s14;s1;s4;s5;s7;s12;s12;s14;s15;s15;s15;s16;s16;s17;s17;s20;s20;s21;s21;/rC:-5.4925,3.9051,0;-4.8642,3.1271,0;-3.9813,4.4875,0;-.8716,-.4998,0;;-2.7429,.0003,0;-6.089,1.9024,0;-5.123,2.1612,0;-1.5152,-1.2651,0;-4.4159,1.4541,0;3.3507,-.292,0;.0001,1.0055,0;-2.7429,1.0058,0;-1.7374,1.0058,0;-6.6066,-.0295,0;1.7237,.3021,0;-6.3478,.9364,0;-3.9298,3.4872,0;-1.7375,.0003,0;-3.2041,5.1169,0;4.3357,-.1194,0;-3.45,1.7129,0;-3.45,-.7068,0;-2.4998,-1.0904,0;-4.6748,.4882,0;3.0077,-1.2314,0;-1.1742,-2.2052,0;2.7087,.4747,0;-4.9517,4.7466,0;-.8713,1.5112,0;-5.9918,3.8781,0;-.551,-.8835,0;.1701,-.4702,0;-6.4425,2.2559,0;.1718,1.4751,0;.4924,.9183,0;-1.8679,1.4885,0;-6.1236,-.1589,0;-7.0896,.0999,0;-6.736,-.5124,0;1.81,-.1904,0;1.6374,.7946,0;-5.8648,.807,0;-6.8307,1.0659,0;-3.2823,5.6107,0;-2.7373,4.9377,0;4.6567,-.5028,0;4.5072,.3503,0;

Duplicates DB13461_t1

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013250-0000013499/DB13461_t1.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013250-0000013499/DB13461_t1.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013250-0000013499/DB13461_t1.sdf

Formula	C₁₇H₁₈N₅O₆S₂
MW	452.48
InChIKey	ZXUNGXMDWGJQCI-UGGFMQMINA-M
Entry_Date	2023-09-01
Net_Charge	-1
Number_Atoms	49
Number_Heavy_Atoms	30
Number_Rings	3
Number_Bonds	51
Rotat_Bonds	9
Unbranched_Chain	3
Chiral_Centers	3
ONatoms	11
HB_Donor	3
HB_Acceptor	6
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	11
Lipinski_Violations	1
XLogP3	0
XLogP	-0.54
logP	1.7855
PSA	231.81
MR	114.706
ABS	0.11
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-159.19418
PM7_Total_Energy_ev	-5386.98496
PM7_Electronic_Energy_ev	-44449.71857
PM7_Dipole_Debye	18.6252
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-5.439
PM7_LUMO_Energy_ev	1.144
PM7_COSMO_Area_square_ang	395.52
PM7_COSMO_Volue_cubic_ang	494.79
PM7_Electron_Affinity_ev	-1.144
PM7_Ionization_Energy_ev	5.439
PM7_Energy_Gap_ev	6.583
PM7_Global_Hardness_ev	3.2915
PM7_Global_Softness_ev	0.3038128512836093
PM7_Chemical_Potential_ev	-2.1475
PM7_Electronigativity_ev	2.1475
PM7_Back_Donation_Energy_ev	-0.822875
PM7_Electrophilicity_ev	0.7005554078687528
OPENEYE_Name	(2~{S},3~{R},6~{R},7~{E})-7-[(~{Z})-2-(2-aminothiazol-4-yl)pent-2-enoyl]imino-3-(carbamoyloxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-2-carboxylate
SMILES	c1c(nc(s1)N)C(=CCC)C(=O)N=C2C(=O)N3C2SCC(C3C(=O)[O-])COC(=O)N
Canonical_SMILES	CC/C=C(/c1csc(n1)N)C(=O)/N=C/1C(=O)N2[C@@H]1SC[C@H]([C@H]2C(=O)O)COC(=O)N
InChI	1/C17H19N5O6S2/c1-2-3-8(9-6-30-16(18)20-9)12(23)21-10-13(24)22-11(15(25)26)7(4-28-17(19)27)5-29-14(10)22/h3,6-7,11,14H,2,4-5H2,1H3,(H2,18,20)(H2,19,27)(H,25,26)/p-1/fC17H18N5O6S2/h18-19H2/q-1
InChI_3D	1S/C17H19N5O6S2/c1-2-3-8(9-6-30-16(18)20-9)12(23)21-10-13(24)22-11(15(25)26)7(4-28-17(19)27)5-29-14(10)22/h3,6-7,11,14H,2,4-5H2,1H3,(H2,18,20)(H2,19,27)(H,25,26)/b8-3-,21-10+/t7-,11+,14-/m1/s1
AuxInfo	1/1/N:15,17,7,16,12,1,5,8,2,13,4,10,6,14,9,3,11,20,21,18,22,19,25,23,24,27,26,28,30,29/E:(25,26)/F:m/E:m/rA:48cCCCCCCCCCCCCCCCCCNNNNNOOOOO-OSSHHHHHHHHHHHHHHHHHH/rB:d1;;;s4;;;s2w7;s4;s8;;s5;s6;s13;;s5;s7s15;s2d3;s4s6s14;s3;s11;s10w13;d6;d9;d10;d11;s9;s11s16;s1s3;s12s14;s1;s4;s5;s7;s12;s12;s14;s15;s15;s15;s16;s16;s17;s17;s20;s20;s21;s21;/rC:-5.4925,3.9051,0;-4.8642,3.1271,0;-3.9813,4.4875,0;-.8716,-.4998,0;;-2.7429,.0003,0;-6.089,1.9024,0;-5.123,2.1612,0;-1.5152,-1.2651,0;-4.4159,1.4541,0;3.3507,-.292,0;.0001,1.0055,0;-2.7429,1.0058,0;-1.7374,1.0058,0;-6.6066,-.0295,0;1.7237,.3021,0;-6.3478,.9364,0;-3.9298,3.4872,0;-1.7375,.0003,0;-3.2041,5.1169,0;4.3357,-.1194,0;-3.45,1.7129,0;-3.45,-.7068,0;-2.4998,-1.0904,0;-4.6748,.4882,0;3.0077,-1.2314,0;-1.1742,-2.2052,0;2.7087,.4747,0;-4.9517,4.7466,0;-.8713,1.5112,0;-5.9918,3.8781,0;-.551,-.8835,0;.1701,-.4702,0;-6.4425,2.2559,0;.1718,1.4751,0;.4924,.9183,0;-1.8679,1.4885,0;-6.1236,-.1589,0;-7.0896,.0999,0;-6.736,-.5124,0;1.81,-.1904,0;1.6374,.7946,0;-5.8648,.807,0;-6.8307,1.0659,0;-3.2823,5.6107,0;-2.7373,4.9377,0;4.6567,-.5028,0;4.5072,.3503,0;
Duplicates	DB13461_t1
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013250-0000013499/DB13461_t1.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013250-0000013499/DB13461_t1.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013250-0000013499/DB13461_t1.sdf