CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI193524_p7_t0 (106854)

Formula C₁₃H₁₈N₂O₆S

MW 330.36

InChIKey LJYOEYSCGNZHMC-OENXLSQZNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 41

Number_Heavy_Atoms 22

Number_Rings 1

Number_Bonds 41

Rotat_Bonds 11

Unbranched_Chain 6

Chiral_Centers 0

ONatoms 8

HB_Donor 4

HB_Acceptor 5

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP -1.19

logP 1.6464

PSA 152.44

MR 84.0337

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -199.89952

PM7_Total_Energy_ev -4159.5616

PM7_Electronic_Energy_ev -29908.6376

PM7_Dipole_Debye 9.66555

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.835

PM7_LUMO_Energy_ev -0.395

PM7_COSMO_Area_square_ang 309.64

PM7_COSMO_Volue_cubic_ang 365.01

PM7_Electron_Affinity_ev 0.395

PM7_Ionization_Energy_ev 8.835

PM7_Energy_Gap_ev 8.44

PM7_Global_Hardness_ev 4.22

PM7_Global_Softness_ev 0.23696682464454977

PM7_Chemical_Potential_ev -4.615

PM7_Electronigativity_ev 4.615

PM7_Back_Donation_Energy_ev -1.055

PM7_Electrophilicity_ev 2.523486374407583

OPENEYE_Name [5-[(3~{Z})-3-(4-azaniumylbutylimino)-3-hydroxy-prop-1-enyl]-2-hydroxy-phenyl] sulfate

SMILES c1cc(c(cc1C=CC(=NCCCC[NH3+])O)OS(=O)(=O)[O-])O

Canonical_SMILES [NH3+]CCCC/N=C(/C=C/c1ccc(c(c1)OS(=O)(=O)O)O)O

InChI 1/C13H18N2O6S/c14-7-1-2-8-15-13(17)6-4-10-3-5-11(16)12(9-10)21-22(18,19)20/h3-6,9,16H,1-2,7-8,14H2,(H,15,17)(H,18,19,20)/f/h14,17H

InChI_3D 1S/C13H18N2O6S/c14-7-1-2-8-15-13(17)6-4-10-3-5-11(16)12(9-10)21-22(18,19)20/h3-6,9,16H,1-2,7-8,14H2,(H,15,17)(H,18,19,20)/p+1/b6-4+

AuxInfo 1/1/N:11,10,1,7,2,8,13,12,3,4,5,6,9,15,14,18,19,16,17,20,21,22/E:(18,19,20)/F:m/E:m/CRV:22.6/rA:40nCCCCCCCCCCCCCNN+OOOOO-OSHHHHHHHHHHHHHHHHHH/rB:d1;;s1d3;s2;s3d5;s4;w7;s8;;s10;s10;s11;w9s12;s13;;;s5;s9;;s6;d16d17s20s21;s1;s2;s3;s7;s8;s10;s10;s11;s11;s12;s12;s13;s13;s15;s15;s18;s19;s15;/rC:;-.8675,.4975,0;.8675,1.5027,0;.8675,.4975,0;-.8675,1.5027,0;0,2.0104,0;1.7328,-.0038,0;1.7313,-1.0038,0;2.5966,-1.505,0;4.3258,-3.5075,0;5.1911,-4.0088,0;3.4605,-3.0063,0;6.0564,-4.51,0;2.5952,-2.505,0;6.9217,-5.0113,0;1.366,3.3944,0;.366,5.1264,0;-1.735,2.0001,0;3.4634,-1.0063,0;1.7321,4.7604,0;0,3.7604,0;.866,4.2604,0;0,-.5,0;-1.3001,.2469,0;1.3012,1.7514,0;2.1662,.2456,0;1.298,-1.2531,0;4.0752,-3.9402,0;4.5764,-3.0749,0;5.4417,-3.5761,0;4.9405,-4.4414,0;3.2099,-3.4389,0;3.7111,-2.5736,0;6.307,-4.0774,0;5.8058,-4.9427,0;7.1723,-4.5786,0;6.6711,-5.4439,0;-2.1673,1.7489,0;3.896,-1.2569,0;7.3543,-5.2619,0;

Duplicates ChEBI193524_p7_t0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193500-0000193749/ChEBI193524_p7_t0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193500-0000193749/ChEBI193524_p7_t0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193500-0000193749/ChEBI193524_p7_t0.sdf

Formula	C₁₃H₁₈N₂O₆S
MW	330.36
InChIKey	LJYOEYSCGNZHMC-OENXLSQZNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	41
Number_Heavy_Atoms	22
Number_Rings	1
Number_Bonds	41
Rotat_Bonds	11
Unbranched_Chain	6
Chiral_Centers	0
ONatoms	8
HB_Donor	4
HB_Acceptor	5
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	-1.19
logP	1.6464
PSA	152.44
MR	84.0337
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-199.89952
PM7_Total_Energy_ev	-4159.5616
PM7_Electronic_Energy_ev	-29908.6376
PM7_Dipole_Debye	9.66555
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.835
PM7_LUMO_Energy_ev	-0.395
PM7_COSMO_Area_square_ang	309.64
PM7_COSMO_Volue_cubic_ang	365.01
PM7_Electron_Affinity_ev	0.395
PM7_Ionization_Energy_ev	8.835
PM7_Energy_Gap_ev	8.44
PM7_Global_Hardness_ev	4.22
PM7_Global_Softness_ev	0.23696682464454977
PM7_Chemical_Potential_ev	-4.615
PM7_Electronigativity_ev	4.615
PM7_Back_Donation_Energy_ev	-1.055
PM7_Electrophilicity_ev	2.523486374407583
OPENEYE_Name	[5-[(3~{Z})-3-(4-azaniumylbutylimino)-3-hydroxy-prop-1-enyl]-2-hydroxy-phenyl] sulfate
SMILES	c1cc(c(cc1C=CC(=NCCCC[NH3+])O)OS(=O)(=O)[O-])O
Canonical_SMILES	[NH3+]CCCC/N=C(/C=C/c1ccc(c(c1)OS(=O)(=O)O)O)O
InChI	1/C13H18N2O6S/c14-7-1-2-8-15-13(17)6-4-10-3-5-11(16)12(9-10)21-22(18,19)20/h3-6,9,16H,1-2,7-8,14H2,(H,15,17)(H,18,19,20)/f/h14,17H
InChI_3D	1S/C13H18N2O6S/c14-7-1-2-8-15-13(17)6-4-10-3-5-11(16)12(9-10)21-22(18,19)20/h3-6,9,16H,1-2,7-8,14H2,(H,15,17)(H,18,19,20)/p+1/b6-4+
AuxInfo	1/1/N:11,10,1,7,2,8,13,12,3,4,5,6,9,15,14,18,19,16,17,20,21,22/E:(18,19,20)/F:m/E:m/CRV:22.6/rA:40nCCCCCCCCCCCCCNN+OOOOO-OSHHHHHHHHHHHHHHHHHH/rB:d1;;s1d3;s2;s3d5;s4;w7;s8;;s10;s10;s11;w9s12;s13;;;s5;s9;;s6;d16d17s20s21;s1;s2;s3;s7;s8;s10;s10;s11;s11;s12;s12;s13;s13;s15;s15;s18;s19;s15;/rC:;-.8675,.4975,0;.8675,1.5027,0;.8675,.4975,0;-.8675,1.5027,0;0,2.0104,0;1.7328,-.0038,0;1.7313,-1.0038,0;2.5966,-1.505,0;4.3258,-3.5075,0;5.1911,-4.0088,0;3.4605,-3.0063,0;6.0564,-4.51,0;2.5952,-2.505,0;6.9217,-5.0113,0;1.366,3.3944,0;.366,5.1264,0;-1.735,2.0001,0;3.4634,-1.0063,0;1.7321,4.7604,0;0,3.7604,0;.866,4.2604,0;0,-.5,0;-1.3001,.2469,0;1.3012,1.7514,0;2.1662,.2456,0;1.298,-1.2531,0;4.0752,-3.9402,0;4.5764,-3.0749,0;5.4417,-3.5761,0;4.9405,-4.4414,0;3.2099,-3.4389,0;3.7111,-2.5736,0;6.307,-4.0774,0;5.8058,-4.9427,0;7.1723,-4.5786,0;6.6711,-5.4439,0;-2.1673,1.7489,0;3.896,-1.2569,0;7.3543,-5.2619,0;
Duplicates	ChEBI193524_p7_t0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193500-0000193749/ChEBI193524_p7_t0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193500-0000193749/ChEBI193524_p7_t0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193500-0000193749/ChEBI193524_p7_t0.sdf