CompChem-Database: compound details

CompChem-Database: details for selected entry

DB01212_t0 (1418)

Formula C₁₈H₁₈N₈O₇S₃

MW 554.57

InChIKey VAAUVRVFOQPIGI-ORKBBRQHNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 54

Number_Heavy_Atoms 36

Number_Rings 4

Number_Bonds 57

Rotat_Bonds 10

Unbranched_Chain 3

Chiral_Centers 2

ONatoms 15

HB_Donor 4

HB_Acceptor 7

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 8

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 15

Lipinski_Violations 2

XLogP3 0

XLogP -0.59

logP -0.7013

PSA 293.8

MR 134.178

ABS 0.17

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -54.88513

PM7_Total_Energy_ev -6535.80029

PM7_Electronic_Energy_ev -55974.32901

PM7_Dipole_Debye 8.52235

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.935

PM7_LUMO_Energy_ev -1.262

PM7_COSMO_Area_square_ang 486.39

PM7_COSMO_Volue_cubic_ang 575.39

PM7_Electron_Affinity_ev 1.262

PM7_Ionization_Energy_ev 8.935

PM7_Energy_Gap_ev 7.673

PM7_Global_Hardness_ev 3.8365

PM7_Global_Softness_ev 0.260654242147791

PM7_Chemical_Potential_ev -5.0985

PM7_Electronigativity_ev 5.0985

PM7_Back_Donation_Energy_ev -0.959125

PM7_Electrophilicity_ev 3.3878147074156133

OPENEYE_Name (6~{R},7~{R})-7-[[(2~{Z})-2-(2-aminothiazol-4-yl)-2-methoxyimino-acetyl]amino]-3-[(2-methyl-5,6-dioxo-1~{H}-1,2,4-triazin-3-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)CSc4nc(=O)c(=O)[nH]n4C

Canonical_SMILES CO/N=C(/c1csc(n1)N)C(=O)N[C@@H]1C(=O)N2[C@@H]1SCC(=C2C(=O)O)CSc1nc(=O)c(=O)[nH]n1C

InChI 1/C18H18N8O7S3/c1-25-18(22-12(28)13(29)23-25)36-4-6-3-34-15-9(14(30)26(15)10(6)16(31)32)21-11(27)8(24-33-2)7-5-35-17(19)20-7/h5,9,15H,3-4H2,1-2H3,(H2,19,20)(H,21,27)(H,23,29)(H,31,32)/f/h21,23,31H,19H2

InChI_3D 1S/C18H18N8O7S3/c1-25-18(22-12(28)13(29)23-25)36-4-6-3-34-15-9(14(30)26(15)10(6)16(31)32)21-11(27)8(24-33-2)7-5-35-17(19)20-7/h5,9,15H,3-4H2,1-2H3,(H2,19,20)(H,21,27)(H,23,29)(H,31,32)/b24-8-/t9-,15-/m1/s1

AuxInfo 1/1/N:16,17,13,18,1,5,2,10,14,4,12,6,7,8,15,11,3,9,25,19,26,20,22,21,24,23,31,27,28,29,30,32,33,35,34,36/E:(31,32)/F:16,17,13,18,1,5,2,10,14,4,12,6,7,8,15,11,3,9,25,19,26,20,22,21,24,23,31,27,28,29,32,30,33,35,34,36/rA:54cCCCCCCCCCCCCCCCCCCNNNNNNNNOOOOOOOSSSHHHHHHHHHHHHHHHHHH/rB:d1;;;d4;;s6;;;s2;s4;s10;s5;s8;s14;;;s5;s2d3;s6d9;w10;s7;s4s8s15;s9s16s22;s3;s12s14;d6;d7;d8;d11;d12;s11;s17s21;s1s3;s13s15;s9s18;s1;s13;s13;s14;s15;s16;s16;s16;s17;s17;s17;s18;s18;s22;s25;s25;s26;s32;/rC:-6.7373,2.8437,0;-5.7429,2.7379,0;-6.0805,4.3242,0;-.8716,-.4998,0;;3.4649,.9985,0;4.3354,.4959,0;-2.7429,.0003,0;2.5973,-.504,0;-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;3.4648,-2.0066,0;-7.2429,.1398,0;.8653,-.5013,0;-5.3368,3.6532,0;2.6003,.4961,0;-5.7429,1.0058,0;4.3413,-.5093,0;-1.7375,.0003,0;3.4678,-1.0066,0;-5.976,5.3187,0;-3.7429,1.0058,0;3.4635,1.9985,0;5.2,.9984,0;-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;3.9648,-2.0081,0;2.9648,-2.0051,0;3.4633,-2.5066,0;-7.6759,.3898,0;-6.8099,-.1102,0;-7.4929,-.2932,0;.6146,-.9339,0;1.1159,-.0687,0;4.7743,-.7593,0;-6.3805,5.6126,0;-5.5192,5.522,0;-3.9929,.5728,0;-1.7407,-2.4985,0;

Duplicates DB01212_t0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/DB01212_t0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/DB01212_t0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/DB01212_t0.sdf

Formula	C₁₈H₁₈N₈O₇S₃
MW	554.57
InChIKey	VAAUVRVFOQPIGI-ORKBBRQHNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	54
Number_Heavy_Atoms	36
Number_Rings	4
Number_Bonds	57
Rotat_Bonds	10
Unbranched_Chain	3
Chiral_Centers	2
ONatoms	15
HB_Donor	4
HB_Acceptor	7
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	8
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	15
Lipinski_Violations	2
XLogP3	0
XLogP	-0.59
logP	-0.7013
PSA	293.8
MR	134.178
ABS	0.17
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-54.88513
PM7_Total_Energy_ev	-6535.80029
PM7_Electronic_Energy_ev	-55974.32901
PM7_Dipole_Debye	8.52235
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.935
PM7_LUMO_Energy_ev	-1.262
PM7_COSMO_Area_square_ang	486.39
PM7_COSMO_Volue_cubic_ang	575.39
PM7_Electron_Affinity_ev	1.262
PM7_Ionization_Energy_ev	8.935
PM7_Energy_Gap_ev	7.673
PM7_Global_Hardness_ev	3.8365
PM7_Global_Softness_ev	0.260654242147791
PM7_Chemical_Potential_ev	-5.0985
PM7_Electronigativity_ev	5.0985
PM7_Back_Donation_Energy_ev	-0.959125
PM7_Electrophilicity_ev	3.3878147074156133
OPENEYE_Name	(6~{R},7~{R})-7-[[(2~{Z})-2-(2-aminothiazol-4-yl)-2-methoxyimino-acetyl]amino]-3-[(2-methyl-5,6-dioxo-1~{H}-1,2,4-triazin-3-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)CSc4nc(=O)c(=O)[nH]n4C
Canonical_SMILES	CO/N=C(/c1csc(n1)N)C(=O)N[C@@H]1C(=O)N2[C@@H]1SCC(=C2C(=O)O)CSc1nc(=O)c(=O)[nH]n1C
InChI	1/C18H18N8O7S3/c1-25-18(22-12(28)13(29)23-25)36-4-6-3-34-15-9(14(30)26(15)10(6)16(31)32)21-11(27)8(24-33-2)7-5-35-17(19)20-7/h5,9,15H,3-4H2,1-2H3,(H2,19,20)(H,21,27)(H,23,29)(H,31,32)/f/h21,23,31H,19H2
InChI_3D	1S/C18H18N8O7S3/c1-25-18(22-12(28)13(29)23-25)36-4-6-3-34-15-9(14(30)26(15)10(6)16(31)32)21-11(27)8(24-33-2)7-5-35-17(19)20-7/h5,9,15H,3-4H2,1-2H3,(H2,19,20)(H,21,27)(H,23,29)(H,31,32)/b24-8-/t9-,15-/m1/s1
AuxInfo	1/1/N:16,17,13,18,1,5,2,10,14,4,12,6,7,8,15,11,3,9,25,19,26,20,22,21,24,23,31,27,28,29,30,32,33,35,34,36/E:(31,32)/F:16,17,13,18,1,5,2,10,14,4,12,6,7,8,15,11,3,9,25,19,26,20,22,21,24,23,31,27,28,29,32,30,33,35,34,36/rA:54cCCCCCCCCCCCCCCCCCCNNNNNNNNOOOOOOOSSSHHHHHHHHHHHHHHHHHH/rB:d1;;;d4;;s6;;;s2;s4;s10;s5;s8;s14;;;s5;s2d3;s6d9;w10;s7;s4s8s15;s9s16s22;s3;s12s14;d6;d7;d8;d11;d12;s11;s17s21;s1s3;s13s15;s9s18;s1;s13;s13;s14;s15;s16;s16;s16;s17;s17;s17;s18;s18;s22;s25;s25;s26;s32;/rC:-6.7373,2.8437,0;-5.7429,2.7379,0;-6.0805,4.3242,0;-.8716,-.4998,0;;3.4649,.9985,0;4.3354,.4959,0;-2.7429,.0003,0;2.5973,-.504,0;-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;3.4648,-2.0066,0;-7.2429,.1398,0;.8653,-.5013,0;-5.3368,3.6532,0;2.6003,.4961,0;-5.7429,1.0058,0;4.3413,-.5093,0;-1.7375,.0003,0;3.4678,-1.0066,0;-5.976,5.3187,0;-3.7429,1.0058,0;3.4635,1.9985,0;5.2,.9984,0;-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;3.9648,-2.0081,0;2.9648,-2.0051,0;3.4633,-2.5066,0;-7.6759,.3898,0;-6.8099,-.1102,0;-7.4929,-.2932,0;.6146,-.9339,0;1.1159,-.0687,0;4.7743,-.7593,0;-6.3805,5.6126,0;-5.5192,5.522,0;-3.9929,.5728,0;-1.7407,-2.4985,0;
Duplicates	DB01212_t0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/DB01212_t0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/DB01212_t0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/DB01212_t0.sdf