CompChem-Database: compound details

CompChem-Database: details for selected entry

DB00267_t0 (221)

Formula C₁₆H₁₇N₉O₅S₃

MW 511.55

InChIKey HJJDBAOLQAWBMH-OXLBDCADNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 50

Number_Heavy_Atoms 33

Number_Rings 4

Number_Bonds 53

Rotat_Bonds 10

Unbranched_Chain 3

Chiral_Centers 2

ONatoms 14

HB_Donor 3

HB_Acceptor 8

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 8

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 14

Lipinski_Violations 2

XLogP3 0

XLogP -0.01

logP 0.0402

PSA 269.65

MR 122.877

ABS 0.17

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 35.08773

PM7_Total_Energy_ev -5872.00424

PM7_Electronic_Energy_ev -48882.03135

PM7_Dipole_Debye 5.98013

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.88

PM7_LUMO_Energy_ev -1.077

PM7_COSMO_Area_square_ang 458.05

PM7_COSMO_Volue_cubic_ang 536.94

PM7_Electron_Affinity_ev 1.077

PM7_Ionization_Energy_ev 8.88

PM7_Energy_Gap_ev 7.803

PM7_Global_Hardness_ev 3.9015

PM7_Global_Softness_ev 0.2563116749967961

PM7_Chemical_Potential_ev -4.9785

PM7_Electronigativity_ev 4.9785

PM7_Back_Donation_Energy_ev -0.975375

PM7_Electrophilicity_ev 3.176401672433679

OPENEYE_Name (6~{R},7~{R})-7-[[(2~{Z})-2-(2-aminothiazol-4-yl)-2-methoxyimino-acetyl]amino]-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-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)CSc4nnnn4C

Canonical_SMILES CO/N=C(C(=O)N[C@@H]1C(=O)N2[C@@H]1SCC(=C2C(=O)O)CSc1nnnn1C)/c1csc(n1)N

InChI 1/C16H17N9O5S3/c1-24-16(20-22-23-24)33-4-6-3-31-13-9(12(27)25(13)10(6)14(28)29)19-11(26)8(21-30-2)7-5-32-15(17)18-7/h5,9,13H,3-4H2,1-2H3,(H2,17,18)(H,19,26)(H,28,29)/f/h19,28H,17H2

InChI_3D 1S/C16H17N9O5S3/c1-24-16(20-22-23-24)33-4-6-3-31-13-9(12(27)25(13)10(6)14(28)29)19-11(26)8(21-30-2)7-5-32-15(17)18-7/h5,9,13H,3-4H2,1-2H3,(H2,17,18)(H,19,26)(H,28,29)/b21-8-/t9-,13-/m1/s1

AuxInfo 1/1/N:14,15,11,16,1,6,2,8,12,5,10,7,13,9,4,3,24,17,25,18,21,19,20,22,23,28,26,27,29,30,32,31,33/E:(28,29)/F:14,15,11,16,1,6,2,8,12,5,10,7,13,9,4,3,24,17,25,18,21,19,20,22,23,28,26,29,27,30,32,31,33/rA:50cCCCCCCCCCCCCCCCCNNNNNNNNNOOOOOSSSHHHHHHHHHHHHHHHHH/rB:d1;;;;d5;;s2;s5;s8;s6;s7;s12;;;s6;s2d4;d3;s18;d19;w8;s3s14s20;s5s7s13;s4;s10s12;d7;d9;d10;s9;s15s21;s1s4;s11s13;s3s16;s1;s11;s11;s12;s13;s14;s14;s14;s15;s15;s15;s16;s16;s24;s24;s25;s29;/rC:-6.7373,2.8437,0;-5.7429,2.7379,0;2.5973,-.504,0;-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;-2.7429,1.0058,0;-1.7374,1.0058,0;3.7147,-1.8938,0;-7.2429,.1398,0;.8653,-.5013,0;-5.3368,3.6532,0;2.7003,.4908,0;3.6801,.6979,0;4.1821,-.1689,0;-5.7429,1.0058,0;3.5094,-.9151,0;-1.7375,.0003,0;-5.976,5.3187,0;-3.7429,1.0058,0;-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;1.7305,-1.0026,0;-7.0712,2.4716,0;.1718,1.4751,0;.4924,.9183,0;-2.7429,1.5058,0;-1.8679,1.4885,0;3.2254,-1.9965,0;4.2041,-1.7911,0;3.8174,-2.3831,0;-7.6759,.3898,0;-6.8099,-.1102,0;-7.4929,-.2932,0;.6146,-.9339,0;1.1159,-.0687,0;-6.3805,5.6126,0;-5.5192,5.522,0;-3.9929,.5728,0;-1.7407,-2.4985,0;

Duplicates DB00267_t0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000250-0000000499/DB00267_t0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000250-0000000499/DB00267_t0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000250-0000000499/DB00267_t0.sdf

Formula	C₁₆H₁₇N₉O₅S₃
MW	511.55
InChIKey	HJJDBAOLQAWBMH-OXLBDCADNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	50
Number_Heavy_Atoms	33
Number_Rings	4
Number_Bonds	53
Rotat_Bonds	10
Unbranched_Chain	3
Chiral_Centers	2
ONatoms	14
HB_Donor	3
HB_Acceptor	8
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	8
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	14
Lipinski_Violations	2
XLogP3	0
XLogP	-0.01
logP	0.0402
PSA	269.65
MR	122.877
ABS	0.17
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	35.08773
PM7_Total_Energy_ev	-5872.00424
PM7_Electronic_Energy_ev	-48882.03135
PM7_Dipole_Debye	5.98013
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.88
PM7_LUMO_Energy_ev	-1.077
PM7_COSMO_Area_square_ang	458.05
PM7_COSMO_Volue_cubic_ang	536.94
PM7_Electron_Affinity_ev	1.077
PM7_Ionization_Energy_ev	8.88
PM7_Energy_Gap_ev	7.803
PM7_Global_Hardness_ev	3.9015
PM7_Global_Softness_ev	0.2563116749967961
PM7_Chemical_Potential_ev	-4.9785
PM7_Electronigativity_ev	4.9785
PM7_Back_Donation_Energy_ev	-0.975375
PM7_Electrophilicity_ev	3.176401672433679
OPENEYE_Name	(6~{R},7~{R})-7-[[(2~{Z})-2-(2-aminothiazol-4-yl)-2-methoxyimino-acetyl]amino]-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-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)CSc4nnnn4C
Canonical_SMILES	CO/N=C(C(=O)N[C@@H]1C(=O)N2[C@@H]1SCC(=C2C(=O)O)CSc1nnnn1C)/c1csc(n1)N
InChI	1/C16H17N9O5S3/c1-24-16(20-22-23-24)33-4-6-3-31-13-9(12(27)25(13)10(6)14(28)29)19-11(26)8(21-30-2)7-5-32-15(17)18-7/h5,9,13H,3-4H2,1-2H3,(H2,17,18)(H,19,26)(H,28,29)/f/h19,28H,17H2
InChI_3D	1S/C16H17N9O5S3/c1-24-16(20-22-23-24)33-4-6-3-31-13-9(12(27)25(13)10(6)14(28)29)19-11(26)8(21-30-2)7-5-32-15(17)18-7/h5,9,13H,3-4H2,1-2H3,(H2,17,18)(H,19,26)(H,28,29)/b21-8-/t9-,13-/m1/s1
AuxInfo	1/1/N:14,15,11,16,1,6,2,8,12,5,10,7,13,9,4,3,24,17,25,18,21,19,20,22,23,28,26,27,29,30,32,31,33/E:(28,29)/F:14,15,11,16,1,6,2,8,12,5,10,7,13,9,4,3,24,17,25,18,21,19,20,22,23,28,26,29,27,30,32,31,33/rA:50cCCCCCCCCCCCCCCCCNNNNNNNNNOOOOOSSSHHHHHHHHHHHHHHHHH/rB:d1;;;;d5;;s2;s5;s8;s6;s7;s12;;;s6;s2d4;d3;s18;d19;w8;s3s14s20;s5s7s13;s4;s10s12;d7;d9;d10;s9;s15s21;s1s4;s11s13;s3s16;s1;s11;s11;s12;s13;s14;s14;s14;s15;s15;s15;s16;s16;s24;s24;s25;s29;/rC:-6.7373,2.8437,0;-5.7429,2.7379,0;2.5973,-.504,0;-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;-2.7429,1.0058,0;-1.7374,1.0058,0;3.7147,-1.8938,0;-7.2429,.1398,0;.8653,-.5013,0;-5.3368,3.6532,0;2.7003,.4908,0;3.6801,.6979,0;4.1821,-.1689,0;-5.7429,1.0058,0;3.5094,-.9151,0;-1.7375,.0003,0;-5.976,5.3187,0;-3.7429,1.0058,0;-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;1.7305,-1.0026,0;-7.0712,2.4716,0;.1718,1.4751,0;.4924,.9183,0;-2.7429,1.5058,0;-1.8679,1.4885,0;3.2254,-1.9965,0;4.2041,-1.7911,0;3.8174,-2.3831,0;-7.6759,.3898,0;-6.8099,-.1102,0;-7.4929,-.2932,0;.6146,-.9339,0;1.1159,-.0687,0;-6.3805,5.6126,0;-5.5192,5.522,0;-3.9929,.5728,0;-1.7407,-2.4985,0;
Duplicates	DB00267_t0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000250-0000000499/DB00267_t0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000250-0000000499/DB00267_t0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000250-0000000499/DB00267_t0.sdf