CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI41425_t0 (13026)

Formula C₁₅H₁₈N₂O₈S

MW 386.38

InChIKey IXUSDMGLUJZNFO-NATQTXQBNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 44

Number_Heavy_Atoms 26

Number_Rings 2

Number_Bonds 45

Rotat_Bonds 12

Unbranched_Chain 3

Chiral_Centers 2

ONatoms 10

HB_Donor 3

HB_Acceptor 7

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 10

Lipinski_Violations 0

XLogP3 0

XLogP -2.31

logP -0.1282

PSA 175.61

MR 91.9493

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -293.62364

PM7_Total_Energy_ev -4997.10065

PM7_Electronic_Energy_ev -35243.82674

PM7_Dipole_Debye 6.16684

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.508

PM7_LUMO_Energy_ev -1.169

PM7_COSMO_Area_square_ang 384.35

PM7_COSMO_Volue_cubic_ang 422.48

PM7_Electron_Affinity_ev 1.169

PM7_Ionization_Energy_ev 9.508

PM7_Energy_Gap_ev 8.339

PM7_Global_Hardness_ev 4.1695

PM7_Global_Softness_ev 0.2398369109005876

PM7_Chemical_Potential_ev -5.3385

PM7_Electronigativity_ev 5.3385

PM7_Back_Donation_Energy_ev -1.042375

PM7_Electrophilicity_ev 3.417625884398609

OPENEYE_Name (6~{R},7~{R})-3-(acetoxymethyl)-7-(4-carboxybutanoylamino)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

SMILES C1(=C(CSC2N1C(=O)C2NC(=O)CCCC(=O)O)COC(=O)C)C(=O)O

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

InChI 1/C15H18N2O8S/c1-7(18)25-5-8-6-26-14-11(13(22)17(14)12(8)15(23)24)16-9(19)3-2-4-10(20)21/h11,14H,2-6H2,1H3,(H,16,19)(H,20,21)(H,23,24)/f/h16,20,23H

InChI_3D 1S/C15H18N2O8S/c1-7(18)25-5-8-6-26-14-11(13(22)17(14)12(8)15(23)24)16-9(19)3-2-4-10(20)21/h11,14H,2-6H2,1H3,(H,16,19)(H,20,21)(H,23,24)/t11-,14-/m1/s1

AuxInfo 1/1/N:11,15,13,14,12,8,6,2,5,7,9,1,3,10,4,17,16,21,20,22,24,18,19,23,25,26/E:(20,21)(23,24)/F:11,15,13,14,12,8,6,2,5,7,9,1,3,10,4,17,16,21,20,24,22,18,23,19,25,26/rA:44cCCCCCCCCCCCCCCCNNOOOOOOOOSHHHHHHHHHHHHHHHHHH/rB:d1;;s1;;;;s2;s3;s9;s6;s2;s5;s7;s13s14;s1s3s10;s5s9;d3;d4;d5;d6;d7;s4;s7;s6s12;s8s10;s8;s8;s9;s10;s11;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s17;s23;s24;/rC:-.8716,-.4998,0;;-2.7429,.0003,0;-.8731,-1.4998,0;-4.2429,1.8718,0;1.729,-2.0026,0;-8.2429,1.8718,0;.0001,1.0055,0;-2.7429,1.0058,0;-1.7374,1.0058,0;2.5943,-2.504,0;.8653,-.5013,0;-5.2429,1.8718,0;-7.2429,1.8718,0;-6.2429,1.8718,0;-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;-8.7429,1.0058,0;-1.7399,-1.9985,0;-8.7429,2.7379,0;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;.6146,-.9339,0;1.1159,-.0687,0;-5.2429,2.3718,0;-5.2429,1.3718,0;-7.2429,1.3718,0;-7.2429,2.3718,0;-6.2429,2.3718,0;-6.2429,1.3718,0;-3.9929,.5728,0;-1.7407,-2.4985,0;-9.2429,2.7379,0;

Duplicates ChEBI41425_t0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000041250-0000041499/ChEBI41425_t0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000041250-0000041499/ChEBI41425_t0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000041250-0000041499/ChEBI41425_t0.sdf

Formula	C₁₅H₁₈N₂O₈S
MW	386.38
InChIKey	IXUSDMGLUJZNFO-NATQTXQBNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	44
Number_Heavy_Atoms	26
Number_Rings	2
Number_Bonds	45
Rotat_Bonds	12
Unbranched_Chain	3
Chiral_Centers	2
ONatoms	10
HB_Donor	3
HB_Acceptor	7
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	10
Lipinski_Violations	0
XLogP3	0
XLogP	-2.31
logP	-0.1282
PSA	175.61
MR	91.9493
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-293.62364
PM7_Total_Energy_ev	-4997.10065
PM7_Electronic_Energy_ev	-35243.82674
PM7_Dipole_Debye	6.16684
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.508
PM7_LUMO_Energy_ev	-1.169
PM7_COSMO_Area_square_ang	384.35
PM7_COSMO_Volue_cubic_ang	422.48
PM7_Electron_Affinity_ev	1.169
PM7_Ionization_Energy_ev	9.508
PM7_Energy_Gap_ev	8.339
PM7_Global_Hardness_ev	4.1695
PM7_Global_Softness_ev	0.2398369109005876
PM7_Chemical_Potential_ev	-5.3385
PM7_Electronigativity_ev	5.3385
PM7_Back_Donation_Energy_ev	-1.042375
PM7_Electrophilicity_ev	3.417625884398609
OPENEYE_Name	(6~{R},7~{R})-3-(acetoxymethyl)-7-(4-carboxybutanoylamino)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
SMILES	C1(=C(CSC2N1C(=O)C2NC(=O)CCCC(=O)O)COC(=O)C)C(=O)O
Canonical_SMILES	O=C(N[C@@H]1C(=O)N2[C@@H]1SCC(=C2C(=O)O)COC(=O)C)CCCC(=O)O
InChI	1/C15H18N2O8S/c1-7(18)25-5-8-6-26-14-11(13(22)17(14)12(8)15(23)24)16-9(19)3-2-4-10(20)21/h11,14H,2-6H2,1H3,(H,16,19)(H,20,21)(H,23,24)/f/h16,20,23H
InChI_3D	1S/C15H18N2O8S/c1-7(18)25-5-8-6-26-14-11(13(22)17(14)12(8)15(23)24)16-9(19)3-2-4-10(20)21/h11,14H,2-6H2,1H3,(H,16,19)(H,20,21)(H,23,24)/t11-,14-/m1/s1
AuxInfo	1/1/N:11,15,13,14,12,8,6,2,5,7,9,1,3,10,4,17,16,21,20,22,24,18,19,23,25,26/E:(20,21)(23,24)/F:11,15,13,14,12,8,6,2,5,7,9,1,3,10,4,17,16,21,20,24,22,18,23,19,25,26/rA:44cCCCCCCCCCCCCCCCNNOOOOOOOOSHHHHHHHHHHHHHHHHHH/rB:d1;;s1;;;;s2;s3;s9;s6;s2;s5;s7;s13s14;s1s3s10;s5s9;d3;d4;d5;d6;d7;s4;s7;s6s12;s8s10;s8;s8;s9;s10;s11;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s17;s23;s24;/rC:-.8716,-.4998,0;;-2.7429,.0003,0;-.8731,-1.4998,0;-4.2429,1.8718,0;1.729,-2.0026,0;-8.2429,1.8718,0;.0001,1.0055,0;-2.7429,1.0058,0;-1.7374,1.0058,0;2.5943,-2.504,0;.8653,-.5013,0;-5.2429,1.8718,0;-7.2429,1.8718,0;-6.2429,1.8718,0;-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;-8.7429,1.0058,0;-1.7399,-1.9985,0;-8.7429,2.7379,0;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;.6146,-.9339,0;1.1159,-.0687,0;-5.2429,2.3718,0;-5.2429,1.3718,0;-7.2429,1.3718,0;-7.2429,2.3718,0;-6.2429,2.3718,0;-6.2429,1.3718,0;-3.9929,.5728,0;-1.7407,-2.4985,0;-9.2429,2.7379,0;
Duplicates	ChEBI41425_t0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000041250-0000041499/ChEBI41425_t0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000041250-0000041499/ChEBI41425_t0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000041250-0000041499/ChEBI41425_t0.sdf