CompChem-Database: compound details

CompChem-Database: details for selected entry

DB01414_t0 (1586)

Formula C₁₃H₁₃N₃O₆S

MW 339.32

InChIKey RRYMAQUWDLIUPV-SFACTUDRNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 36

Number_Heavy_Atoms 23

Number_Rings 2

Number_Bonds 37

Rotat_Bonds 8

Unbranched_Chain 3

Chiral_Centers 2

ONatoms 9

HB_Donor 2

HB_Acceptor 6

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 9

Lipinski_Violations 0

XLogP3 0

XLogP -2.13

logP -0.46942

PSA 162.1

MR 80.3125

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -163.02737

PM7_Total_Energy_ev -4278.1819

PM7_Electronic_Energy_ev -29035.73031

PM7_Dipole_Debye 4.47526

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.418

PM7_LUMO_Energy_ev -1.117

PM7_COSMO_Area_square_ang 333.85

PM7_COSMO_Volue_cubic_ang 370.59

PM7_Electron_Affinity_ev 1.117

PM7_Ionization_Energy_ev 9.418

PM7_Energy_Gap_ev 8.301

PM7_Global_Hardness_ev 4.1505

PM7_Global_Softness_ev 0.24093482712926154

PM7_Chemical_Potential_ev -5.2675

PM7_Electronigativity_ev 5.2675

PM7_Back_Donation_Energy_ev -1.037625

PM7_Electrophilicity_ev 3.3425558667630404

OPENEYE_Name (6~{R},7~{R})-3-(acetoxymethyl)-7-[(2-cyanoacetyl)amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

SMILES C(#N)CC(=O)NC1C(=O)N2C1SCC(=C2C(=O)O)COC(=O)C

Canonical_SMILES CC(=O)OCC1=C(N2[C@H](SC1)[C@@H](C2=O)NC(=O)CC#N)C(=O)O

InChI 1/C13H13N3O6S/c1-6(17)22-4-7-5-23-12-9(15-8(18)2-3-14)11(19)16(12)10(7)13(20)21/h9,12H,2,4-5H2,1H3,(H,15,18)(H,20,21)/f/h15,20H

InChI_3D 1S/C13H13N3O6S/c1-6(17)22-4-7-5-23-12-9(15-8(18)2-3-14)11(19)16(12)10(7)13(20)21/h9,12H,2,4-5H2,1H3,(H,15,18)(H,20,21)/t9-,12-/m1/s1

AuxInfo 1/1/N:11,12,1,13,8,7,3,6,9,2,4,10,5,14,16,15,20,19,17,18,21,22,23/E:(20,21)/F:11,12,1,13,8,7,3,6,9,2,4,10,5,14,16,15,20,19,17,21,18,22,23/rA:36cCCCCCCCCCCCCCNNNOOOOOOSHHHHHHHHHHHHH/rB:;d2;;s2;;;s3;s4;s9;s7;s1s6;s3;t1;s2s4s10;s6s9;d4;d5;d6;d7;s5;s7s13;s8s10;s8;s8;s9;s10;s11;s11;s11;s12;s12;s13;s13;s16;s21;/rC:-6.2429,1.8718,0;-.8716,-.4998,0;;-2.7429,.0003,0;-.8731,-1.4998,0;-4.2429,1.8718,0;1.729,-2.0026,0;.0001,1.0055,0;-2.7429,1.0058,0;-1.7374,1.0058,0;2.5943,-2.504,0;-5.2429,1.8718,0;.8653,-.5013,0;-7.2429,1.8718,0;-1.7375,.0003,0;-3.7429,1.0058,0;-3.45,-.7068,0;-.0079,-2.0011,0;-3.7429,2.7379,0;.8622,-2.5013,0;-1.7399,-1.9985,0;1.7305,-1.0026,0;-.8713,1.5112,0;.1718,1.4751,0;.4924,.9183,0;-2.7429,1.5058,0;-1.8679,1.4885,0;2.3436,-2.9366,0;2.8449,-2.0713,0;3.0269,-2.7546,0;-5.2429,1.3718,0;-5.2429,2.3718,0;.6146,-.9339,0;1.1159,-.0687,0;-3.9929,.5728,0;-1.7407,-2.4985,0;

Duplicates DB01414_t0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001250-0000001499/DB01414_t0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001250-0000001499/DB01414_t0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001250-0000001499/DB01414_t0.sdf

Formula	C₁₃H₁₃N₃O₆S
MW	339.32
InChIKey	RRYMAQUWDLIUPV-SFACTUDRNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	36
Number_Heavy_Atoms	23
Number_Rings	2
Number_Bonds	37
Rotat_Bonds	8
Unbranched_Chain	3
Chiral_Centers	2
ONatoms	9
HB_Donor	2
HB_Acceptor	6
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	9
Lipinski_Violations	0
XLogP3	0
XLogP	-2.13
logP	-0.46942
PSA	162.1
MR	80.3125
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-163.02737
PM7_Total_Energy_ev	-4278.1819
PM7_Electronic_Energy_ev	-29035.73031
PM7_Dipole_Debye	4.47526
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.418
PM7_LUMO_Energy_ev	-1.117
PM7_COSMO_Area_square_ang	333.85
PM7_COSMO_Volue_cubic_ang	370.59
PM7_Electron_Affinity_ev	1.117
PM7_Ionization_Energy_ev	9.418
PM7_Energy_Gap_ev	8.301
PM7_Global_Hardness_ev	4.1505
PM7_Global_Softness_ev	0.24093482712926154
PM7_Chemical_Potential_ev	-5.2675
PM7_Electronigativity_ev	5.2675
PM7_Back_Donation_Energy_ev	-1.037625
PM7_Electrophilicity_ev	3.3425558667630404
OPENEYE_Name	(6~{R},7~{R})-3-(acetoxymethyl)-7-[(2-cyanoacetyl)amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
SMILES	C(#N)CC(=O)NC1C(=O)N2C1SCC(=C2C(=O)O)COC(=O)C
Canonical_SMILES	CC(=O)OCC1=C(N2[C@H](SC1)[C@@H](C2=O)NC(=O)CC#N)C(=O)O
InChI	1/C13H13N3O6S/c1-6(17)22-4-7-5-23-12-9(15-8(18)2-3-14)11(19)16(12)10(7)13(20)21/h9,12H,2,4-5H2,1H3,(H,15,18)(H,20,21)/f/h15,20H
InChI_3D	1S/C13H13N3O6S/c1-6(17)22-4-7-5-23-12-9(15-8(18)2-3-14)11(19)16(12)10(7)13(20)21/h9,12H,2,4-5H2,1H3,(H,15,18)(H,20,21)/t9-,12-/m1/s1
AuxInfo	1/1/N:11,12,1,13,8,7,3,6,9,2,4,10,5,14,16,15,20,19,17,18,21,22,23/E:(20,21)/F:11,12,1,13,8,7,3,6,9,2,4,10,5,14,16,15,20,19,17,21,18,22,23/rA:36cCCCCCCCCCCCCCNNNOOOOOOSHHHHHHHHHHHHH/rB:;d2;;s2;;;s3;s4;s9;s7;s1s6;s3;t1;s2s4s10;s6s9;d4;d5;d6;d7;s5;s7s13;s8s10;s8;s8;s9;s10;s11;s11;s11;s12;s12;s13;s13;s16;s21;/rC:-6.2429,1.8718,0;-.8716,-.4998,0;;-2.7429,.0003,0;-.8731,-1.4998,0;-4.2429,1.8718,0;1.729,-2.0026,0;.0001,1.0055,0;-2.7429,1.0058,0;-1.7374,1.0058,0;2.5943,-2.504,0;-5.2429,1.8718,0;.8653,-.5013,0;-7.2429,1.8718,0;-1.7375,.0003,0;-3.7429,1.0058,0;-3.45,-.7068,0;-.0079,-2.0011,0;-3.7429,2.7379,0;.8622,-2.5013,0;-1.7399,-1.9985,0;1.7305,-1.0026,0;-.8713,1.5112,0;.1718,1.4751,0;.4924,.9183,0;-2.7429,1.5058,0;-1.8679,1.4885,0;2.3436,-2.9366,0;2.8449,-2.0713,0;3.0269,-2.7546,0;-5.2429,1.3718,0;-5.2429,2.3718,0;.6146,-.9339,0;1.1159,-.0687,0;-3.9929,.5728,0;-1.7407,-2.4985,0;
Duplicates	DB01414_t0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001250-0000001499/DB01414_t0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001250-0000001499/DB01414_t0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001250-0000001499/DB01414_t0.sdf