CompChem-Database: compound details

CompChem-Database: details for selected entry

DB01112_t0 (1300)

Formula C₁₆H₁₆N₄O₈S

MW 424.38

InChIKey JFPVXVDWJQMJEE-SQRKZRBWNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 45

Number_Heavy_Atoms 29

Number_Rings 3

Number_Bonds 47

Rotat_Bonds 10

Unbranched_Chain 3

Chiral_Centers 2

ONatoms 12

HB_Donor 3

HB_Acceptor 5

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 12

Lipinski_Violations 1

XLogP3 0

XLogP -0.59

logP 0.4931

PSA 199.06

MR 100.376

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -179.012

PM7_Total_Energy_ev -5461.62162

PM7_Electronic_Energy_ev -41798.9501

PM7_Dipole_Debye 2.97472

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.169

PM7_LUMO_Energy_ev -0.967

PM7_COSMO_Area_square_ang 399.66

PM7_COSMO_Volue_cubic_ang 452.88

PM7_Electron_Affinity_ev 0.967

PM7_Ionization_Energy_ev 9.169

PM7_Energy_Gap_ev 8.202

PM7_Global_Hardness_ev 4.101

PM7_Global_Softness_ev 0.24384296513045597

PM7_Chemical_Potential_ev -5.068

PM7_Electronigativity_ev 5.068

PM7_Back_Donation_Energy_ev -1.02525

PM7_Electrophilicity_ev 3.1315074372104363

OPENEYE_Name (6~{R},7~{R})-3-(carbamoyloxymethyl)-7-[[(2~{Z})-2-(2-furyl)-2-methoxyimino-acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

SMILES c1cc(oc1)C(=NOC)C(=O)NC2C(=O)N3C2SCC(=C3C(=O)O)COC(=O)N

Canonical_SMILES CO/N=C(C(=O)N[C@@H]1C(=O)N2[C@@H]1SCC(=C2C(=O)O)COC(=O)N)/c1ccco1

InChI 1/C16H16N4O8S/c1-26-19-9(8-3-2-4-27-8)12(21)18-10-13(22)20-11(15(23)24)7(5-28-16(17)25)6-29-14(10)20/h2-4,10,14H,5-6H2,1H3,(H2,17,25)(H,18,21)(H,23,24)/f/h18,23H,17H2

InChI_3D 1S/C16H16N4O8S/c1-26-19-9(8-3-2-4-27-8)12(21)18-10-13(22)20-11(15(23)24)7(5-28-16(17)25)6-29-14(10)20/h2-4,10,14H,5-6H2,1H3,(H2,17,25)(H,18,21)(H,23,24)/b19-9-/t10-,14-/m1/s1

AuxInfo 1/1/N:15,1,2,3,16,12,6,4,8,13,5,10,7,14,9,11,19,20,17,18,23,21,22,26,24,28,25,27,29/E:(23,24)/F:15,1,2,3,16,12,6,4,8,13,5,10,7,14,9,11,19,20,17,18,23,21,26,22,24,28,25,27,29/rA:45cCCCCCCCCCCCCCCCCNNNNOOOOOOOOSHHHHHHHHHHHHHHHH/rB:s1;d1;d2;;d5;;s4;s5;s8;;s6;s7;s13;;s6;w8;s5s7s14;s11;s10s13;d7;d9;d10;d11;s3s4;s9;s11s16;s15s17;s12s14;s1;s2;s3;s12;s12;s13;s14;s15;s15;s15;s16;s16;s19;s19;s20;s26;/rC:-6.9485,3.8229,0;-6.7389,2.8436,0;-6.0819,4.3218,0;-5.7429,2.7379,0;-.8716,-.4998,0;;-2.7429,.0003,0;-5.2429,1.8718,0;-.8731,-1.4998,0;-4.2429,1.8718,0;2.5973,-.504,0;.0001,1.0055,0;-2.7429,1.0058,0;-1.7374,1.0058,0;-7.2429,.1398,0;.8653,-.5013,0;-5.7429,1.0058,0;-1.7375,.0003,0;3.4626,-1.0053,0;-3.7429,1.0058,0;-3.45,-.7068,0;-1.7399,-1.9985,0;-3.7429,2.7379,0;2.5988,.496,0;-5.3352,3.656,0;-.0079,-2.0011,0;1.7305,-1.0026,0;-6.7429,1.0058,0;-.8713,1.5112,0;-7.4053,4.0262,0;-7.0734,2.4719,0;-6.0305,4.8191,0;.1718,1.4751,0;.4924,.9183,0;-2.7429,1.5058,0;-1.8679,1.4885,0;-7.6759,.3898,0;-6.8099,-.1102,0;-7.4929,-.2932,0;1.1159,-.0687,0;.6146,-.9339,0;3.896,-.7559,0;3.4618,-1.5053,0;-3.9929,.5728,0;-.0087,-2.5011,0;

Duplicates DB01112_t0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/DB01112_t0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/DB01112_t0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/DB01112_t0.sdf

Formula	C₁₆H₁₆N₄O₈S
MW	424.38
InChIKey	JFPVXVDWJQMJEE-SQRKZRBWNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	45
Number_Heavy_Atoms	29
Number_Rings	3
Number_Bonds	47
Rotat_Bonds	10
Unbranched_Chain	3
Chiral_Centers	2
ONatoms	12
HB_Donor	3
HB_Acceptor	5
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	12
Lipinski_Violations	1
XLogP3	0
XLogP	-0.59
logP	0.4931
PSA	199.06
MR	100.376
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-179.012
PM7_Total_Energy_ev	-5461.62162
PM7_Electronic_Energy_ev	-41798.9501
PM7_Dipole_Debye	2.97472
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.169
PM7_LUMO_Energy_ev	-0.967
PM7_COSMO_Area_square_ang	399.66
PM7_COSMO_Volue_cubic_ang	452.88
PM7_Electron_Affinity_ev	0.967
PM7_Ionization_Energy_ev	9.169
PM7_Energy_Gap_ev	8.202
PM7_Global_Hardness_ev	4.101
PM7_Global_Softness_ev	0.24384296513045597
PM7_Chemical_Potential_ev	-5.068
PM7_Electronigativity_ev	5.068
PM7_Back_Donation_Energy_ev	-1.02525
PM7_Electrophilicity_ev	3.1315074372104363
OPENEYE_Name	(6~{R},7~{R})-3-(carbamoyloxymethyl)-7-[[(2~{Z})-2-(2-furyl)-2-methoxyimino-acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
SMILES	c1cc(oc1)C(=NOC)C(=O)NC2C(=O)N3C2SCC(=C3C(=O)O)COC(=O)N
Canonical_SMILES	CO/N=C(C(=O)N[C@@H]1C(=O)N2[C@@H]1SCC(=C2C(=O)O)COC(=O)N)/c1ccco1
InChI	1/C16H16N4O8S/c1-26-19-9(8-3-2-4-27-8)12(21)18-10-13(22)20-11(15(23)24)7(5-28-16(17)25)6-29-14(10)20/h2-4,10,14H,5-6H2,1H3,(H2,17,25)(H,18,21)(H,23,24)/f/h18,23H,17H2
InChI_3D	1S/C16H16N4O8S/c1-26-19-9(8-3-2-4-27-8)12(21)18-10-13(22)20-11(15(23)24)7(5-28-16(17)25)6-29-14(10)20/h2-4,10,14H,5-6H2,1H3,(H2,17,25)(H,18,21)(H,23,24)/b19-9-/t10-,14-/m1/s1
AuxInfo	1/1/N:15,1,2,3,16,12,6,4,8,13,5,10,7,14,9,11,19,20,17,18,23,21,22,26,24,28,25,27,29/E:(23,24)/F:15,1,2,3,16,12,6,4,8,13,5,10,7,14,9,11,19,20,17,18,23,21,26,22,24,28,25,27,29/rA:45cCCCCCCCCCCCCCCCCNNNNOOOOOOOOSHHHHHHHHHHHHHHHH/rB:s1;d1;d2;;d5;;s4;s5;s8;;s6;s7;s13;;s6;w8;s5s7s14;s11;s10s13;d7;d9;d10;d11;s3s4;s9;s11s16;s15s17;s12s14;s1;s2;s3;s12;s12;s13;s14;s15;s15;s15;s16;s16;s19;s19;s20;s26;/rC:-6.9485,3.8229,0;-6.7389,2.8436,0;-6.0819,4.3218,0;-5.7429,2.7379,0;-.8716,-.4998,0;;-2.7429,.0003,0;-5.2429,1.8718,0;-.8731,-1.4998,0;-4.2429,1.8718,0;2.5973,-.504,0;.0001,1.0055,0;-2.7429,1.0058,0;-1.7374,1.0058,0;-7.2429,.1398,0;.8653,-.5013,0;-5.7429,1.0058,0;-1.7375,.0003,0;3.4626,-1.0053,0;-3.7429,1.0058,0;-3.45,-.7068,0;-1.7399,-1.9985,0;-3.7429,2.7379,0;2.5988,.496,0;-5.3352,3.656,0;-.0079,-2.0011,0;1.7305,-1.0026,0;-6.7429,1.0058,0;-.8713,1.5112,0;-7.4053,4.0262,0;-7.0734,2.4719,0;-6.0305,4.8191,0;.1718,1.4751,0;.4924,.9183,0;-2.7429,1.5058,0;-1.8679,1.4885,0;-7.6759,.3898,0;-6.8099,-.1102,0;-7.4929,-.2932,0;1.1159,-.0687,0;.6146,-.9339,0;3.896,-.7559,0;3.4618,-1.5053,0;-3.9929,.5728,0;-.0087,-2.5011,0;
Duplicates	DB01112_t0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/DB01112_t0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/DB01112_t0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/DB01112_t0.sdf