CompChem-Database: compound details

CompChem-Database: details for selected entry

DB11485_t1 (9225)

Formula C₁₉H₁₆N₅O₇S₃

MW 522.54

InChIKey PMXXNDVKJHNSDF-QBPCLOETNA-M

Entry_Date 2023-09-01

Net_Charge -1

Number_Atoms 51

Number_Heavy_Atoms 34

Number_Rings 4

Number_Bonds 54

Rotat_Bonds 10

Unbranched_Chain 3

Chiral_Centers 3

ONatoms 12

HB_Donor 2

HB_Acceptor 6

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 7

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 12

Lipinski_Violations 2

XLogP3 0

XLogP 1.4

logP 1.7136

PSA 256.59

MR 129.928

ABS 0.11

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -95.68942

PM7_Total_Energy_ev -6074.16911

PM7_Electronic_Energy_ev -53186.19022

PM7_Dipole_Debye 14.40479

PM7_Point_Group C1

PM7_HOMO_Energy_ev -5.555

PM7_LUMO_Energy_ev 1.043

PM7_COSMO_Area_square_ang 431.12

PM7_COSMO_Volue_cubic_ang 547.9

PM7_Electron_Affinity_ev -1.043

PM7_Ionization_Energy_ev 5.555

PM7_Energy_Gap_ev 6.598

PM7_Global_Hardness_ev 3.299

PM7_Global_Softness_ev 0.30312215822976657

PM7_Chemical_Potential_ev -2.256

PM7_Electronigativity_ev 2.256

PM7_Back_Donation_Energy_ev -0.82475

PM7_Electrophilicity_ev 0.7713755683540466

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

SMILES c1cc(oc1)C(=O)SCC2C(N3C(=O)C(=NC(=O)C(=NOC)c4csc(n4)N)C3SC2)C(=O)[O-]

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)CSC(=O)c1ccco1

InChI 1/C19H17N5O7S3/c1-30-23-11(9-7-34-19(20)21-9)14(25)22-12-15(26)24-13(17(27)28)8(5-32-16(12)24)6-33-18(29)10-3-2-4-31-10/h2-4,7-8,13,16H,5-6H2,1H3,(H2,20,21)(H,27,28)/p-1/fC19H16N5O7S3/h20H2/q-1

InChI_3D 1S/C19H17N5O7S3/c1-30-23-11(9-7-34-19(20)21-9)14(25)22-12-15(26)24-13(17(27)28)8(5-32-16(12)24)6-33-18(29)10-3-2-4-31-10/h2-4,7-8,13,16H,5-6H2,1H3,(H2,20,21)(H,27,28)/b22-12-,23-11-/t8-,13-,16+/m0/s1

AuxInfo 1/1/N:18,1,2,3,15,19,4,9,5,6,11,16,8,14,10,17,13,12,7,23,20,24,21,22,28,25,27,30,26,31,29,33,34,32/E:(27,28)/F:m/E:m/rA:50cCCCCCCCCCCCCCCCCCCCNNNNNOOOOOO-OSSSHHHHHHHHHHHHHHHH/rB:s1;d1;;d4;d2;;;s8;;s5;s6;s8;s11;s9;s10;s16;;s9;s5d7;w11;s8s10s17;s7;s14w16;d10;d12;d13;d14;s3s6;s13;s18s21;s4s7;s15s17;s12s19;s1;s2;s3;s4;s8;s9;s15;s15;s17;s18;s18;s18;s19;s19;s23;s23;/rC:5.4694,2.3469,0;4.4776,2.4859,0;5.6408,1.3618,0;-4.2678,5.1299,0;-3.6395,4.3519,0;4.0367,1.5866,0;-2.7565,5.7123,0;-.8716,-.4998,0;;-2.7429,.0003,0;-3.8983,3.3859,0;3.0517,1.414,0;-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;-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;2.4097,2.1807,0;-2.4998,-1.0904,0;-2.2253,2.9377,0;4.7593,.8888,0;-1.1742,-2.2052,0;-5.123,2.1612,0;-3.727,5.9713,0;-.8713,1.5112,0;2.7087,.4747,0;5.8171,2.7062,0;4.2433,2.9276,0;6.0904,1.1429,0;-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 DB11485_t1

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011250-0000011499/DB11485_t1.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011250-0000011499/DB11485_t1.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011250-0000011499/DB11485_t1.sdf

Formula	C₁₉H₁₆N₅O₇S₃
MW	522.54
InChIKey	PMXXNDVKJHNSDF-QBPCLOETNA-M
Entry_Date	2023-09-01
Net_Charge	-1
Number_Atoms	51
Number_Heavy_Atoms	34
Number_Rings	4
Number_Bonds	54
Rotat_Bonds	10
Unbranched_Chain	3
Chiral_Centers	3
ONatoms	12
HB_Donor	2
HB_Acceptor	6
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	7
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	12
Lipinski_Violations	2
XLogP3	0
XLogP	1.4
logP	1.7136
PSA	256.59
MR	129.928
ABS	0.11
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-95.68942
PM7_Total_Energy_ev	-6074.16911
PM7_Electronic_Energy_ev	-53186.19022
PM7_Dipole_Debye	14.40479
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-5.555
PM7_LUMO_Energy_ev	1.043
PM7_COSMO_Area_square_ang	431.12
PM7_COSMO_Volue_cubic_ang	547.9
PM7_Electron_Affinity_ev	-1.043
PM7_Ionization_Energy_ev	5.555
PM7_Energy_Gap_ev	6.598
PM7_Global_Hardness_ev	3.299
PM7_Global_Softness_ev	0.30312215822976657
PM7_Chemical_Potential_ev	-2.256
PM7_Electronigativity_ev	2.256
PM7_Back_Donation_Energy_ev	-0.82475
PM7_Electrophilicity_ev	0.7713755683540466
OPENEYE_Name	(2~{S},3~{S},6~{R},7~{Z})-7-[(2~{Z})-2-(2-aminothiazol-4-yl)-2-methoxyimino-acetyl]imino-3-(furan-2-carbonylsulfanylmethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-2-carboxylate
SMILES	c1cc(oc1)C(=O)SCC2C(N3C(=O)C(=NC(=O)C(=NOC)c4csc(n4)N)C3SC2)C(=O)[O-]
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)CSC(=O)c1ccco1
InChI	1/C19H17N5O7S3/c1-30-23-11(9-7-34-19(20)21-9)14(25)22-12-15(26)24-13(17(27)28)8(5-32-16(12)24)6-33-18(29)10-3-2-4-31-10/h2-4,7-8,13,16H,5-6H2,1H3,(H2,20,21)(H,27,28)/p-1/fC19H16N5O7S3/h20H2/q-1
InChI_3D	1S/C19H17N5O7S3/c1-30-23-11(9-7-34-19(20)21-9)14(25)22-12-15(26)24-13(17(27)28)8(5-32-16(12)24)6-33-18(29)10-3-2-4-31-10/h2-4,7-8,13,16H,5-6H2,1H3,(H2,20,21)(H,27,28)/b22-12-,23-11-/t8-,13-,16+/m0/s1
AuxInfo	1/1/N:18,1,2,3,15,19,4,9,5,6,11,16,8,14,10,17,13,12,7,23,20,24,21,22,28,25,27,30,26,31,29,33,34,32/E:(27,28)/F:m/E:m/rA:50cCCCCCCCCCCCCCCCCCCCNNNNNOOOOOO-OSSSHHHHHHHHHHHHHHHH/rB:s1;d1;;d4;d2;;;s8;;s5;s6;s8;s11;s9;s10;s16;;s9;s5d7;w11;s8s10s17;s7;s14w16;d10;d12;d13;d14;s3s6;s13;s18s21;s4s7;s15s17;s12s19;s1;s2;s3;s4;s8;s9;s15;s15;s17;s18;s18;s18;s19;s19;s23;s23;/rC:5.4694,2.3469,0;4.4776,2.4859,0;5.6408,1.3618,0;-4.2678,5.1299,0;-3.6395,4.3519,0;4.0367,1.5866,0;-2.7565,5.7123,0;-.8716,-.4998,0;;-2.7429,.0003,0;-3.8983,3.3859,0;3.0517,1.414,0;-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;-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;2.4097,2.1807,0;-2.4998,-1.0904,0;-2.2253,2.9377,0;4.7593,.8888,0;-1.1742,-2.2052,0;-5.123,2.1612,0;-3.727,5.9713,0;-.8713,1.5112,0;2.7087,.4747,0;5.8171,2.7062,0;4.2433,2.9276,0;6.0904,1.1429,0;-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	DB11485_t1
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011250-0000011499/DB11485_t1.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011250-0000011499/DB11485_t1.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011250-0000011499/DB11485_t1.sdf