CompChem-Database: compound details

CompChem-Database: details for selected entry

DB01066_t1 (1248)

Formula C₁₉H₁₇N₆O₅S₃

MW 505.56

InChIKey JTNWSVRJDFZZRN-DTQPZQMYNA-M

Entry_Date 2023-09-01

Net_Charge -1

Number_Atoms 51

Number_Heavy_Atoms 33

Number_Rings 4

Number_Bonds 54

Rotat_Bonds 8

Unbranched_Chain 3

Chiral_Centers 3

ONatoms 11

HB_Donor 2

HB_Acceptor 6

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 7

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 11

Lipinski_Violations 2

XLogP3 0

XLogP 1.64

logP 2.0253

PSA 242.21

MR 130.605

ABS 0.11

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -32.70778

PM7_Total_Energy_ev -5684.26723

PM7_Electronic_Energy_ev -49888.81696

PM7_Dipole_Debye 9.48819

PM7_Point_Group C1

PM7_HOMO_Energy_ev -5.654

PM7_LUMO_Energy_ev 1.178

PM7_COSMO_Area_square_ang 429.49

PM7_COSMO_Volue_cubic_ang 535.74

PM7_Electron_Affinity_ev -1.178

PM7_Ionization_Energy_ev 5.654

PM7_Energy_Gap_ev 6.832

PM7_Global_Hardness_ev 3.416

PM7_Global_Softness_ev 0.2927400468384075

PM7_Chemical_Potential_ev -2.238

PM7_Electronigativity_ev 2.238

PM7_Back_Donation_Energy_ev -0.854

PM7_Electrophilicity_ev 0.7331153395784543

OPENEYE_Name (2~{S},3~{S},6~{R},7~{Z})-7-[(2~{Z})-2-(2-aminothiazol-4-yl)-2-methoxyimino-acetyl]imino-3-[(~{Z})-2-(4-methylthiazol-5-yl)vinyl]-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=Cc4c(ncs4)C

Canonical_SMILES CO/N=C(C(=O)/N=C1/C(=O)N2[C@@H]1SC[C@H]([C@H]2C(=O)O)/C=Cc1scnc1C)/c1csc(n1)N

InChI 1/C19H18N6O5S3/c1-8-11(33-7-21-8)4-3-9-5-31-17-13(16(27)25(17)14(9)18(28)29)23-15(26)12(24-30-2)10-6-32-19(20)22-10/h3-4,6-7,9,14,17H,5H2,1-2H3,(H2,20,22)(H,28,29)/p-1/fC19H17N6O5S3/h20H2/q-1

InChI_3D 1S/C19H18N6O5S3/c1-8-11(33-7-21-8)4-3-9-5-31-17-13(16(27)25(17)14(9)18(28)29)23-15(26)12(24-30-2)10-6-32-19(20)22-10/h3-4,6-7,9,14,17H,5H2,1-2H3,(H2,20,22)(H,28,29)/b4-3-,23-13-,24-12-/t9-,14+,17-/m1/s1

AuxInfo 1/1/N:18,19,11,10,15,1,2,5,7,3,4,12,16,8,14,9,17,13,6,24,20,21,25,22,23,28,26,27,29,30,33,31,32/E:(28,29)/F:m/E:m/rA:50cCCCCCCCCCCCCCCCCCCCNNNNNNOOOO-OSSSHHHHHHHHHHHHHHHHH/rB:;d1;;d4;;;s7;;s4;s7w10;s3;s8;s12;s7;s9;s16;s5;;d2s5;s3d6;w12;s8s9s17;s6;s14w16;d9;d13;d14;s13;s19s22;s1s6;s2s4;s15s17;s1;s2;s7;s8;s10;s11;s15;s15;s17;s18;s18;s18;s19;s19;s19;s24;s24;/rC:-4.2678,5.1299,0;4.0431,.3368,0;-3.6395,4.3519,0;2.612,-.4215,0;3.3285,-1.1191,0;-2.7565,5.7123,0;;-.8716,-.4998,0;-2.7429,.0003,0;1.627,-.5941,0;.985,.1726,0;-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;3.1866,-2.109,0;-6.089,1.9024,0;4.2133,-.6502,0;-2.7051,4.712,0;-4.8642,3.1271,0;-1.7375,.0003,0;-1.3965,6.8136,0;-3.45,1.7129,0;-3.45,-.7068,0;-2.4998,-1.0904,0;-2.2253,2.9377,0;-1.1742,-2.2052,0;-5.123,2.1612,0;-3.727,5.9713,0;3.0487,.4784,0;-.8713,1.5112,0;-4.767,5.1028,0;4.3914,.6955,0;.1701,-.4702,0;-.551,-.8835,0;1.4555,-1.0638,0;1.1565,.6423,0;.1718,1.4751,0;.4924,.9183,0;-1.8679,1.4885,0;3.6815,-2.1799,0;2.6916,-2.038,0;3.1156,-2.6039,0;-5.9596,1.4194,0;-6.2184,2.3853,0;-6.5719,1.773,0;-1.4747,7.3074,0;-.9297,6.6344,0;

Duplicates DB01066_t1

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/DB01066_t1.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/DB01066_t1.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/DB01066_t1.sdf

Formula	C₁₉H₁₇N₆O₅S₃
MW	505.56
InChIKey	JTNWSVRJDFZZRN-DTQPZQMYNA-M
Entry_Date	2023-09-01
Net_Charge	-1
Number_Atoms	51
Number_Heavy_Atoms	33
Number_Rings	4
Number_Bonds	54
Rotat_Bonds	8
Unbranched_Chain	3
Chiral_Centers	3
ONatoms	11
HB_Donor	2
HB_Acceptor	6
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	7
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	11
Lipinski_Violations	2
XLogP3	0
XLogP	1.64
logP	2.0253
PSA	242.21
MR	130.605
ABS	0.11
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-32.70778
PM7_Total_Energy_ev	-5684.26723
PM7_Electronic_Energy_ev	-49888.81696
PM7_Dipole_Debye	9.48819
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-5.654
PM7_LUMO_Energy_ev	1.178
PM7_COSMO_Area_square_ang	429.49
PM7_COSMO_Volue_cubic_ang	535.74
PM7_Electron_Affinity_ev	-1.178
PM7_Ionization_Energy_ev	5.654
PM7_Energy_Gap_ev	6.832
PM7_Global_Hardness_ev	3.416
PM7_Global_Softness_ev	0.2927400468384075
PM7_Chemical_Potential_ev	-2.238
PM7_Electronigativity_ev	2.238
PM7_Back_Donation_Energy_ev	-0.854
PM7_Electrophilicity_ev	0.7331153395784543
OPENEYE_Name	(2~{S},3~{S},6~{R},7~{Z})-7-[(2~{Z})-2-(2-aminothiazol-4-yl)-2-methoxyimino-acetyl]imino-3-[(~{Z})-2-(4-methylthiazol-5-yl)vinyl]-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=Cc4c(ncs4)C
Canonical_SMILES	CO/N=C(C(=O)/N=C1/C(=O)N2[C@@H]1SC[C@H]([C@H]2C(=O)O)/C=Cc1scnc1C)/c1csc(n1)N
InChI	1/C19H18N6O5S3/c1-8-11(33-7-21-8)4-3-9-5-31-17-13(16(27)25(17)14(9)18(28)29)23-15(26)12(24-30-2)10-6-32-19(20)22-10/h3-4,6-7,9,14,17H,5H2,1-2H3,(H2,20,22)(H,28,29)/p-1/fC19H17N6O5S3/h20H2/q-1
InChI_3D	1S/C19H18N6O5S3/c1-8-11(33-7-21-8)4-3-9-5-31-17-13(16(27)25(17)14(9)18(28)29)23-15(26)12(24-30-2)10-6-32-19(20)22-10/h3-4,6-7,9,14,17H,5H2,1-2H3,(H2,20,22)(H,28,29)/b4-3-,23-13-,24-12-/t9-,14+,17-/m1/s1
AuxInfo	1/1/N:18,19,11,10,15,1,2,5,7,3,4,12,16,8,14,9,17,13,6,24,20,21,25,22,23,28,26,27,29,30,33,31,32/E:(28,29)/F:m/E:m/rA:50cCCCCCCCCCCCCCCCCCCCNNNNNNOOOO-OSSSHHHHHHHHHHHHHHHHH/rB:;d1;;d4;;;s7;;s4;s7w10;s3;s8;s12;s7;s9;s16;s5;;d2s5;s3d6;w12;s8s9s17;s6;s14w16;d9;d13;d14;s13;s19s22;s1s6;s2s4;s15s17;s1;s2;s7;s8;s10;s11;s15;s15;s17;s18;s18;s18;s19;s19;s19;s24;s24;/rC:-4.2678,5.1299,0;4.0431,.3368,0;-3.6395,4.3519,0;2.612,-.4215,0;3.3285,-1.1191,0;-2.7565,5.7123,0;;-.8716,-.4998,0;-2.7429,.0003,0;1.627,-.5941,0;.985,.1726,0;-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;3.1866,-2.109,0;-6.089,1.9024,0;4.2133,-.6502,0;-2.7051,4.712,0;-4.8642,3.1271,0;-1.7375,.0003,0;-1.3965,6.8136,0;-3.45,1.7129,0;-3.45,-.7068,0;-2.4998,-1.0904,0;-2.2253,2.9377,0;-1.1742,-2.2052,0;-5.123,2.1612,0;-3.727,5.9713,0;3.0487,.4784,0;-.8713,1.5112,0;-4.767,5.1028,0;4.3914,.6955,0;.1701,-.4702,0;-.551,-.8835,0;1.4555,-1.0638,0;1.1565,.6423,0;.1718,1.4751,0;.4924,.9183,0;-1.8679,1.4885,0;3.6815,-2.1799,0;2.6916,-2.038,0;3.1156,-2.6039,0;-5.9596,1.4194,0;-6.2184,2.3853,0;-6.5719,1.773,0;-1.4747,7.3074,0;-.9297,6.6344,0;
Duplicates	DB01066_t1
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/DB01066_t1.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/DB01066_t1.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/DB01066_t1.sdf