CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI193524_p0_t1 (106853)

Formula C₁₃H₁₈N₂O₆S

MW 330.36

InChIKey LJYOEYSCGNZHMC-VPQZEOPVNA-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 -1.24

logP 1.197

PSA 148.95

MR 81.7786

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -209.34094

PM7_Total_Energy_ev -4159.97796

PM7_Electronic_Energy_ev -30082.45551

PM7_Dipole_Debye 7.32676

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.879

PM7_LUMO_Energy_ev -0.419

PM7_COSMO_Area_square_ang 306.77

PM7_COSMO_Volue_cubic_ang 367.46

PM7_Electron_Affinity_ev 0.419

PM7_Ionization_Energy_ev 8.879

PM7_Energy_Gap_ev 8.46

PM7_Global_Hardness_ev 4.23

PM7_Global_Softness_ev 0.2364066193853428

PM7_Chemical_Potential_ev -4.649

PM7_Electronigativity_ev 4.649

PM7_Back_Donation_Energy_ev -1.0575

PM7_Electrophilicity_ev 2.554751891252955

OPENEYE_Name [5-[(~{E})-3-(4-azaniumylbutylamino)-3-oxo-prop-1-enyl]-2-hydroxy-phenyl] sulfate

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

Canonical_SMILES [NH3+]CCCCNC(=O)/C=C/c1ccc(c(c1)OS(=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/h14-15H

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:11,10,1,7,2,8,13,12,3,4,5,6,9,15,14,20,17,16,18,19,21,22/E:(18,19,20)/F:m/E:m/CRV:22.6/rA:40nCCCCCCCCCCCCCNN+O-OOOOOSHHHHHHHHHHHHHHHHHH/rB:d1;;s1d3;s2;s3d5;s4;w7;s8;;s10;s10;s11;s9s12;s13;;d9;;;s5;s6;s16d18d19s21;s1;s2;s3;s7;s8;s10;s10;s11;s11;s12;s12;s13;s13;s14;s15;s15;s15;s20;/rC:;-.8675,.4975,0;.8675,1.5027,0;.8675,.4975,0;-.8675,1.5027,0;0,2.0104,0;1.7328,-.0038,0;2.5995,.495,0;3.4648,-.0063,0;5.194,-2.0088,0;6.0593,-2.51,0;4.3287,-1.5075,0;6.9246,-3.0113,0;3.4634,-1.0063,0;7.7899,-3.5125,0;1.7321,4.7604,0;4.3316,.4925,0;.366,5.1264,0;1.366,3.3944,0;-1.735,2.0001,0;0,3.7604,0;.866,4.2604,0;0,-.5,0;-1.3001,.2469,0;1.3012,1.7514,0;1.7321,-.5038,0;2.6003,.995,0;5.4446,-1.5761,0;4.9434,-2.4414,0;5.8087,-2.9427,0;6.3099,-2.0774,0;4.5793,-1.0749,0;4.0781,-1.9402,0;6.674,-3.4439,0;7.1752,-2.5786,0;3.03,-1.2556,0;7.5393,-3.9452,0;8.0405,-3.0799,0;8.2225,-3.7632,0;-2.1673,1.7489,0;

Duplicates ChEBI193524_p0_t1;ChEBI193524_p7_t1

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193500-0000193749/ChEBI193524_p0_t1.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193500-0000193749/ChEBI193524_p0_t1.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193500-0000193749/ChEBI193524_p0_t1.sdf

Formula	C₁₃H₁₈N₂O₆S
MW	330.36
InChIKey	LJYOEYSCGNZHMC-VPQZEOPVNA-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	-1.24
logP	1.197
PSA	148.95
MR	81.7786
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-209.34094
PM7_Total_Energy_ev	-4159.97796
PM7_Electronic_Energy_ev	-30082.45551
PM7_Dipole_Debye	7.32676
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.879
PM7_LUMO_Energy_ev	-0.419
PM7_COSMO_Area_square_ang	306.77
PM7_COSMO_Volue_cubic_ang	367.46
PM7_Electron_Affinity_ev	0.419
PM7_Ionization_Energy_ev	8.879
PM7_Energy_Gap_ev	8.46
PM7_Global_Hardness_ev	4.23
PM7_Global_Softness_ev	0.2364066193853428
PM7_Chemical_Potential_ev	-4.649
PM7_Electronigativity_ev	4.649
PM7_Back_Donation_Energy_ev	-1.0575
PM7_Electrophilicity_ev	2.554751891252955
OPENEYE_Name	[5-[(~{E})-3-(4-azaniumylbutylamino)-3-oxo-prop-1-enyl]-2-hydroxy-phenyl] sulfate
SMILES	c1cc(c(cc1C=CC(=O)NCCCC[NH3+])OS(=O)(=O)[O-])O
Canonical_SMILES	[NH3+]CCCCNC(=O)/C=C/c1ccc(c(c1)OS(=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/h14-15H
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:11,10,1,7,2,8,13,12,3,4,5,6,9,15,14,20,17,16,18,19,21,22/E:(18,19,20)/F:m/E:m/CRV:22.6/rA:40nCCCCCCCCCCCCCNN+O-OOOOOSHHHHHHHHHHHHHHHHHH/rB:d1;;s1d3;s2;s3d5;s4;w7;s8;;s10;s10;s11;s9s12;s13;;d9;;;s5;s6;s16d18d19s21;s1;s2;s3;s7;s8;s10;s10;s11;s11;s12;s12;s13;s13;s14;s15;s15;s15;s20;/rC:;-.8675,.4975,0;.8675,1.5027,0;.8675,.4975,0;-.8675,1.5027,0;0,2.0104,0;1.7328,-.0038,0;2.5995,.495,0;3.4648,-.0063,0;5.194,-2.0088,0;6.0593,-2.51,0;4.3287,-1.5075,0;6.9246,-3.0113,0;3.4634,-1.0063,0;7.7899,-3.5125,0;1.7321,4.7604,0;4.3316,.4925,0;.366,5.1264,0;1.366,3.3944,0;-1.735,2.0001,0;0,3.7604,0;.866,4.2604,0;0,-.5,0;-1.3001,.2469,0;1.3012,1.7514,0;1.7321,-.5038,0;2.6003,.995,0;5.4446,-1.5761,0;4.9434,-2.4414,0;5.8087,-2.9427,0;6.3099,-2.0774,0;4.5793,-1.0749,0;4.0781,-1.9402,0;6.674,-3.4439,0;7.1752,-2.5786,0;3.03,-1.2556,0;7.5393,-3.9452,0;8.0405,-3.0799,0;8.2225,-3.7632,0;-2.1673,1.7489,0;
Duplicates	ChEBI193524_p0_t1;ChEBI193524_p7_t1
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193500-0000193749/ChEBI193524_p0_t1.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193500-0000193749/ChEBI193524_p0_t1.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193500-0000193749/ChEBI193524_p0_t1.sdf