CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI15838_t0 (5214)

Formula C₁₆H₁₈N₂O₉S

MW 414.39

InChIKey UKRMDFPJXIVYCZ-ZXPXQWFVNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 46

Number_Heavy_Atoms 28

Number_Rings 2

Number_Bonds 47

Rotat_Bonds 13

Unbranched_Chain 3

Chiral_Centers 2

ONatoms 11

HB_Donor 3

HB_Acceptor 8

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 11

Lipinski_Violations 1

XLogP3 0

XLogP -2.75

logP -0.5591

PSA 192.68

MR 96.9563

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -315.89166

PM7_Total_Energy_ev -5414.66027

PM7_Electronic_Energy_ev -38589.40659

PM7_Dipole_Debye 5.73621

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.512

PM7_LUMO_Energy_ev -1.168

PM7_COSMO_Area_square_ang 407.9

PM7_COSMO_Volue_cubic_ang 448.75

PM7_Electron_Affinity_ev 1.168

PM7_Ionization_Energy_ev 9.512

PM7_Energy_Gap_ev 8.344

PM7_Global_Hardness_ev 4.172

PM7_Global_Softness_ev 0.23969319271332695

PM7_Chemical_Potential_ev -5.34

PM7_Electronigativity_ev 5.34

PM7_Back_Donation_Energy_ev -1.043

PM7_Electrophilicity_ev 3.417497603068073

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

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

InChI 1/C16H18N2O9S/c1-7(19)27-5-8-6-28-14-11(13(22)18(14)12(8)16(25)26)17-10(21)4-2-3-9(20)15(23)24/h11,14H,2-6H2,1H3,(H,17,21)(H,23,24)(H,25,26)/f/h17,23,25H

InChI_3D 1S/C16H18N2O9S/c1-7(19)27-5-8-6-28-14-11(13(22)18(14)12(8)16(25)26)17-10(21)4-2-3-9(20)15(23)24/h11,14H,2-6H2,1H3,(H,17,21)(H,23,24)(H,25,26)/t11-,14-/m1/s1

AuxInfo 1/1/N:12,16,14,15,13,9,8,2,5,7,10,1,3,11,6,4,18,17,24,21,23,19,22,26,20,25,27,28/E:(23,24)(25,26)/F:12,16,14,15,13,9,8,2,5,7,10,1,3,11,6,4,18,17,24,21,23,19,26,22,25,20,27,28/rA:46cCCCCCCCCCCCCCCCCNNOOOOOOOOOSHHHHHHHHHHHHHHHHHH/rB:d1;;s1;;s5;;;s2;s3;s10;s8;s2;s5;s7;s14s15;s1s3s11;s7s10;d3;d4;d5;d6;d7;d8;s4;s6;s8s13;s9s11;s9;s9;s10;s11;s12;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s18;s25;s26;/rC:-.8716,-.4998,0;;-2.7429,.0003,0;-.8731,-1.4998,0;-8.2429,1.8718,0;-8.7429,1.0058,0;-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;.8653,-.5013,0;-7.2429,1.8718,0;-5.2429,1.8718,0;-6.2429,1.8718,0;-1.7375,.0003,0;-3.7429,1.0058,0;-3.45,-.7068,0;-.0079,-2.0011,0;-8.7429,2.7379,0;-8.2429,.1398,0;-3.7429,2.7379,0;.8622,-2.5013,0;-1.7399,-1.9985,0;-9.7429,1.0058,0;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;-7.2429,1.3718,0;-7.2429,2.3718,0;-5.2429,2.3718,0;-5.2429,1.3718,0;-6.2429,1.3718,0;-6.2429,2.3718,0;-3.9929,.5728,0;-1.7407,-2.4985,0;-9.9929,.5728,0;

Duplicates ChEBI15838_t0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015750-0000015999/ChEBI15838_t0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015750-0000015999/ChEBI15838_t0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015750-0000015999/ChEBI15838_t0.sdf

Formula	C₁₆H₁₈N₂O₉S
MW	414.39
InChIKey	UKRMDFPJXIVYCZ-ZXPXQWFVNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	46
Number_Heavy_Atoms	28
Number_Rings	2
Number_Bonds	47
Rotat_Bonds	13
Unbranched_Chain	3
Chiral_Centers	2
ONatoms	11
HB_Donor	3
HB_Acceptor	8
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	11
Lipinski_Violations	1
XLogP3	0
XLogP	-2.75
logP	-0.5591
PSA	192.68
MR	96.9563
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-315.89166
PM7_Total_Energy_ev	-5414.66027
PM7_Electronic_Energy_ev	-38589.40659
PM7_Dipole_Debye	5.73621
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.512
PM7_LUMO_Energy_ev	-1.168
PM7_COSMO_Area_square_ang	407.9
PM7_COSMO_Volue_cubic_ang	448.75
PM7_Electron_Affinity_ev	1.168
PM7_Ionization_Energy_ev	9.512
PM7_Energy_Gap_ev	8.344
PM7_Global_Hardness_ev	4.172
PM7_Global_Softness_ev	0.23969319271332695
PM7_Chemical_Potential_ev	-5.34
PM7_Electronigativity_ev	5.34
PM7_Back_Donation_Energy_ev	-1.043
PM7_Electrophilicity_ev	3.417497603068073
OPENEYE_Name	(6~{R},7~{R})-3-(acetoxymethyl)-7-[(5-carboxy-5-oxo-pentanoyl)amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
SMILES	C1(=C(CSC2N1C(=O)C2NC(=O)CCCC(=O)C(=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)C(=O)O
InChI	1/C16H18N2O9S/c1-7(19)27-5-8-6-28-14-11(13(22)18(14)12(8)16(25)26)17-10(21)4-2-3-9(20)15(23)24/h11,14H,2-6H2,1H3,(H,17,21)(H,23,24)(H,25,26)/f/h17,23,25H
InChI_3D	1S/C16H18N2O9S/c1-7(19)27-5-8-6-28-14-11(13(22)18(14)12(8)16(25)26)17-10(21)4-2-3-9(20)15(23)24/h11,14H,2-6H2,1H3,(H,17,21)(H,23,24)(H,25,26)/t11-,14-/m1/s1
AuxInfo	1/1/N:12,16,14,15,13,9,8,2,5,7,10,1,3,11,6,4,18,17,24,21,23,19,22,26,20,25,27,28/E:(23,24)(25,26)/F:12,16,14,15,13,9,8,2,5,7,10,1,3,11,6,4,18,17,24,21,23,19,26,22,25,20,27,28/rA:46cCCCCCCCCCCCCCCCCNNOOOOOOOOOSHHHHHHHHHHHHHHHHHH/rB:d1;;s1;;s5;;;s2;s3;s10;s8;s2;s5;s7;s14s15;s1s3s11;s7s10;d3;d4;d5;d6;d7;d8;s4;s6;s8s13;s9s11;s9;s9;s10;s11;s12;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s18;s25;s26;/rC:-.8716,-.4998,0;;-2.7429,.0003,0;-.8731,-1.4998,0;-8.2429,1.8718,0;-8.7429,1.0058,0;-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;.8653,-.5013,0;-7.2429,1.8718,0;-5.2429,1.8718,0;-6.2429,1.8718,0;-1.7375,.0003,0;-3.7429,1.0058,0;-3.45,-.7068,0;-.0079,-2.0011,0;-8.7429,2.7379,0;-8.2429,.1398,0;-3.7429,2.7379,0;.8622,-2.5013,0;-1.7399,-1.9985,0;-9.7429,1.0058,0;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;-7.2429,1.3718,0;-7.2429,2.3718,0;-5.2429,2.3718,0;-5.2429,1.3718,0;-6.2429,1.3718,0;-6.2429,2.3718,0;-3.9929,.5728,0;-1.7407,-2.4985,0;-9.9929,.5728,0;
Duplicates	ChEBI15838_t0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015750-0000015999/ChEBI15838_t0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015750-0000015999/ChEBI15838_t0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015750-0000015999/ChEBI15838_t0.sdf