CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI193524_p0_t0 (106852)

Formula C₁₃H₁₈N₂O₆S

MW 330.36

InChIKey LJYOEYSCGNZHMC-JLGFQASFNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 40

Number_Heavy_Atoms 22

Number_Rings 1

Number_Bonds 40

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 4

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP -0.52

logP 3.0635

PSA 150.82

MR 82.776

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -201.40968

PM7_Total_Energy_ev -4159.92988

PM7_Electronic_Energy_ev -27371.81038

PM7_Dipole_Debye 3.8776

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.474

PM7_LUMO_Energy_ev -0.951

PM7_COSMO_Area_square_ang 348.87

PM7_COSMO_Volue_cubic_ang 374.11

PM7_Electron_Affinity_ev 0.951

PM7_Ionization_Energy_ev 9.474

PM7_Energy_Gap_ev 8.523

PM7_Global_Hardness_ev 4.2615

PM7_Global_Softness_ev 0.23465915757362432

PM7_Chemical_Potential_ev -5.2125

PM7_Electronigativity_ev 5.2125

PM7_Back_Donation_Energy_ev -1.065375

PM7_Electrophilicity_ev 3.1878629883843717

OPENEYE_Name (~{E},1~{Z})-~{N}-(4-aminobutyl)-3-(4-hydroxy-3-sulfooxy-phenyl)prop-2-enimidic acid

SMILES c1cc(c(cc1C=CC(=NCCCCN)O)OS(=O)(=O)O)O

Canonical_SMILES NCCCC/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/h17-18H

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)/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:11,10,1,7,2,8,13,12,3,4,5,6,9,15,14,18,19,20,16,17,21,22/E:(19,20)/CRV:22.6/rA:40nCCCCCCCCCCCCCNNOOOOOOSHHHHHHHHHHHHHHHHHH/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;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;1.366,3.3944,0;.366,5.1264,0;-1.735,2.0001,0;4.3316,.4925,0;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;1.7321,-.5038,0;2.6003,.995,0;4.9434,-2.4414,0;5.4446,-1.5761,0;5.8087,-2.9427,0;6.3099,-2.0774,0;4.0781,-1.9402,0;4.5793,-1.0749,0;6.674,-3.4439,0;7.1752,-2.5786,0;7.7892,-4.0125,0;8.2233,-3.2632,0;-2.1673,1.7489,0;4.7642,.2418,0;2.1651,4.5104,0;

Duplicates ChEBI193524_p0_t0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193500-0000193749/ChEBI193524_p0_t0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193500-0000193749/ChEBI193524_p0_t0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193500-0000193749/ChEBI193524_p0_t0.sdf

Formula	C₁₃H₁₈N₂O₆S
MW	330.36
InChIKey	LJYOEYSCGNZHMC-JLGFQASFNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	40
Number_Heavy_Atoms	22
Number_Rings	1
Number_Bonds	40
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	4
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	-0.52
logP	3.0635
PSA	150.82
MR	82.776
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-201.40968
PM7_Total_Energy_ev	-4159.92988
PM7_Electronic_Energy_ev	-27371.81038
PM7_Dipole_Debye	3.8776
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.474
PM7_LUMO_Energy_ev	-0.951
PM7_COSMO_Area_square_ang	348.87
PM7_COSMO_Volue_cubic_ang	374.11
PM7_Electron_Affinity_ev	0.951
PM7_Ionization_Energy_ev	9.474
PM7_Energy_Gap_ev	8.523
PM7_Global_Hardness_ev	4.2615
PM7_Global_Softness_ev	0.23465915757362432
PM7_Chemical_Potential_ev	-5.2125
PM7_Electronigativity_ev	5.2125
PM7_Back_Donation_Energy_ev	-1.065375
PM7_Electrophilicity_ev	3.1878629883843717
OPENEYE_Name	(~{E},1~{Z})-~{N}-(4-aminobutyl)-3-(4-hydroxy-3-sulfooxy-phenyl)prop-2-enimidic acid
SMILES	c1cc(c(cc1C=CC(=NCCCCN)O)OS(=O)(=O)O)O
Canonical_SMILES	NCCCC/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/h17-18H
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)/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:11,10,1,7,2,8,13,12,3,4,5,6,9,15,14,18,19,20,16,17,21,22/E:(19,20)/CRV:22.6/rA:40nCCCCCCCCCCCCCNNOOOOOOSHHHHHHHHHHHHHHHHHH/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;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;1.366,3.3944,0;.366,5.1264,0;-1.735,2.0001,0;4.3316,.4925,0;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;1.7321,-.5038,0;2.6003,.995,0;4.9434,-2.4414,0;5.4446,-1.5761,0;5.8087,-2.9427,0;6.3099,-2.0774,0;4.0781,-1.9402,0;4.5793,-1.0749,0;6.674,-3.4439,0;7.1752,-2.5786,0;7.7892,-4.0125,0;8.2233,-3.2632,0;-2.1673,1.7489,0;4.7642,.2418,0;2.1651,4.5104,0;
Duplicates	ChEBI193524_p0_t0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193500-0000193749/ChEBI193524_p0_t0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193500-0000193749/ChEBI193524_p0_t0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193500-0000193749/ChEBI193524_p0_t0.sdf