CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI15838_t1 (5215)

Formula C₁₆H₁₆N₂O₉S

MW 412.37

InChIKey DSUAAGOYPFMRQZ-CVXQFSAFNA-L

Entry_Date 2023-11-01

Net_Charge -2

Number_Atoms 46

Number_Heavy_Atoms 28

Number_Rings 2

Number_Bonds 47

Rotat_Bonds 12

Unbranched_Chain 3

Chiral_Centers 3

ONatoms 11

HB_Donor 2

HB_Acceptor 8

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 8

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 11

Lipinski_Violations 1

XLogP3 0

XLogP -1.19

logP -0.7365

PSA 193.01

MR 98.3136

ABS 0.11

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -348.16506

PM7_Total_Energy_ev -5389.42102

PM7_Electronic_Energy_ev -38133.55393

PM7_Dipole_Debye 31.72041

PM7_Point_Group C1

PM7_HOMO_Energy_ev -3.276

PM7_LUMO_Energy_ev 3.374

PM7_COSMO_Area_square_ang 399.5

PM7_COSMO_Volue_cubic_ang 449.64

PM7_Electron_Affinity_ev -3.374

PM7_Ionization_Energy_ev 3.276

PM7_Energy_Gap_ev 6.65

PM7_Global_Hardness_ev 3.325

PM7_Global_Softness_ev 0.3007518796992481

PM7_Chemical_Potential_ev 0.049

PM7_Electronigativity_ev -0.049

PM7_Back_Donation_Energy_ev -0.83125

PM7_Electrophilicity_ev 0.00036105263157894734

OPENEYE_Name (2~{S},3~{R},6~{R},7~{E})-3-(acetoxymethyl)-7-(5-carboxylato-5-oxo-pentanoyl)imino-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-2-carboxylate

SMILES C1(C(CSC2N1C(=O)C2=NC(=O)CCCC(=O)C(=O)[O-])COC(=O)C)C(=O)[O-]

Canonical_SMILES CC(=O)OC[C@@H]1CS[C@H]2N([C@@H]1C(=O)O)C(=O)/C/2=NC(=O)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/h8,12,14H,2-6H2,1H3,(H,23,24)(H,25,26)/p-2/fC16H16N2O9S/q-2

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/h8,12,14H,2-6H2,1H3,(H,23,24)(H,25,26)/b17-11+/t8-,12+,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:m/E:m/rA:44cCCCCCCCCCCCCCCCCNNOOOOOOO-O-OSHHHHHHHHHHHHHHHH/rB:s1;;s1;;s5;;;s2;s3;s10;s8;s2;s5;s7;s14s15;s1s3s11;s7w10;d3;d4;d5;d6;d7;d8;s4;s6;s8s13;s9s11;s1;s2;s9;s9;s11;s12;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;/rC:-.8716,-.4998,0;;-2.7429,.0003,0;-1.5152,-1.2651,0;-7.2444,4.2825,0;-6.9855,5.2484,0;-4.4159,1.4541,0;3.3507,-.292,0;.0001,1.0055,0;-2.7429,1.0058,0;-1.7374,1.0058,0;4.3357,-.1194,0;1.7237,.3021,0;-6.5373,3.5754,0;-5.123,2.1612,0;-5.8301,2.8683,0;-1.7375,.0003,0;-3.45,1.7129,0;-3.45,-.7068,0;-2.4998,-1.0904,0;-8.2103,4.0237,0;-6.0196,5.5073,0;-4.6748,.4882,0;3.0077,-1.2314,0;-1.1742,-2.2052,0;-7.6926,5.9555,0;2.7087,.4747,0;-.8713,1.5112,0;-.551,-.8835,0;.1701,-.4702,0;.1718,1.4751,0;.4924,.9183,0;-1.8679,1.4885,0;4.422,-.6119,0;4.2494,.3731,0;4.8282,-.0331,0;1.6374,.7946,0;1.81,-.1904,0;-6.1837,3.929,0;-6.8908,3.2219,0;-5.4766,1.8076,0;-4.7695,2.5147,0;-5.4766,3.2219,0;-6.1837,2.5147,0;

Duplicates ChEBI15838_t1;ChEBI57536_t1

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015750-0000015999/ChEBI15838_t1.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015750-0000015999/ChEBI15838_t1.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015750-0000015999/ChEBI15838_t1.sdf

Formula	C₁₆H₁₆N₂O₉S
MW	412.37
InChIKey	DSUAAGOYPFMRQZ-CVXQFSAFNA-L
Entry_Date	2023-11-01
Net_Charge	-2
Number_Atoms	46
Number_Heavy_Atoms	28
Number_Rings	2
Number_Bonds	47
Rotat_Bonds	12
Unbranched_Chain	3
Chiral_Centers	3
ONatoms	11
HB_Donor	2
HB_Acceptor	8
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	8
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	11
Lipinski_Violations	1
XLogP3	0
XLogP	-1.19
logP	-0.7365
PSA	193.01
MR	98.3136
ABS	0.11
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-348.16506
PM7_Total_Energy_ev	-5389.42102
PM7_Electronic_Energy_ev	-38133.55393
PM7_Dipole_Debye	31.72041
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-3.276
PM7_LUMO_Energy_ev	3.374
PM7_COSMO_Area_square_ang	399.5
PM7_COSMO_Volue_cubic_ang	449.64
PM7_Electron_Affinity_ev	-3.374
PM7_Ionization_Energy_ev	3.276
PM7_Energy_Gap_ev	6.65
PM7_Global_Hardness_ev	3.325
PM7_Global_Softness_ev	0.3007518796992481
PM7_Chemical_Potential_ev	0.049
PM7_Electronigativity_ev	-0.049
PM7_Back_Donation_Energy_ev	-0.83125
PM7_Electrophilicity_ev	0.00036105263157894734
OPENEYE_Name	(2~{S},3~{R},6~{R},7~{E})-3-(acetoxymethyl)-7-(5-carboxylato-5-oxo-pentanoyl)imino-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-2-carboxylate
SMILES	C1(C(CSC2N1C(=O)C2=NC(=O)CCCC(=O)C(=O)[O-])COC(=O)C)C(=O)[O-]
Canonical_SMILES	CC(=O)OC[C@@H]1CS[C@H]2N([C@@H]1C(=O)O)C(=O)/C/2=NC(=O)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/h8,12,14H,2-6H2,1H3,(H,23,24)(H,25,26)/p-2/fC16H16N2O9S/q-2
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/h8,12,14H,2-6H2,1H3,(H,23,24)(H,25,26)/b17-11+/t8-,12+,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:m/E:m/rA:44cCCCCCCCCCCCCCCCCNNOOOOOOO-O-OSHHHHHHHHHHHHHHHH/rB:s1;;s1;;s5;;;s2;s3;s10;s8;s2;s5;s7;s14s15;s1s3s11;s7w10;d3;d4;d5;d6;d7;d8;s4;s6;s8s13;s9s11;s1;s2;s9;s9;s11;s12;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;/rC:-.8716,-.4998,0;;-2.7429,.0003,0;-1.5152,-1.2651,0;-7.2444,4.2825,0;-6.9855,5.2484,0;-4.4159,1.4541,0;3.3507,-.292,0;.0001,1.0055,0;-2.7429,1.0058,0;-1.7374,1.0058,0;4.3357,-.1194,0;1.7237,.3021,0;-6.5373,3.5754,0;-5.123,2.1612,0;-5.8301,2.8683,0;-1.7375,.0003,0;-3.45,1.7129,0;-3.45,-.7068,0;-2.4998,-1.0904,0;-8.2103,4.0237,0;-6.0196,5.5073,0;-4.6748,.4882,0;3.0077,-1.2314,0;-1.1742,-2.2052,0;-7.6926,5.9555,0;2.7087,.4747,0;-.8713,1.5112,0;-.551,-.8835,0;.1701,-.4702,0;.1718,1.4751,0;.4924,.9183,0;-1.8679,1.4885,0;4.422,-.6119,0;4.2494,.3731,0;4.8282,-.0331,0;1.6374,.7946,0;1.81,-.1904,0;-6.1837,3.929,0;-6.8908,3.2219,0;-5.4766,1.8076,0;-4.7695,2.5147,0;-5.4766,3.2219,0;-6.1837,2.5147,0;
Duplicates	ChEBI15838_t1;ChEBI57536_t1
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015750-0000015999/ChEBI15838_t1.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015750-0000015999/ChEBI15838_t1.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015750-0000015999/ChEBI15838_t1.sdf