CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI193531_p7_t0 (106864)

Formula C₁₄H₂₀N₂O₆S

MW 344.38

InChIKey ANENSCQHZZFBIG-KJQBJTEXNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 44

Number_Heavy_Atoms 23

Number_Rings 1

Number_Bonds 44

Rotat_Bonds 11

Unbranched_Chain 6

Chiral_Centers 0

ONatoms 8

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP -0.45

logP 1.9494

PSA 141.44

MR 88.5027

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -180.45677

PM7_Total_Energy_ev -4308.44819

PM7_Electronic_Energy_ev -32631.01363

PM7_Dipole_Debye 7.99888

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.786

PM7_LUMO_Energy_ev -0.947

PM7_COSMO_Area_square_ang 317.81

PM7_COSMO_Volue_cubic_ang 394.39

PM7_Electron_Affinity_ev 0.947

PM7_Ionization_Energy_ev 8.786

PM7_Energy_Gap_ev 7.839

PM7_Global_Hardness_ev 3.9195

PM7_Global_Softness_ev 0.25513458349279244

PM7_Chemical_Potential_ev -4.8665

PM7_Electronigativity_ev 4.8665

PM7_Back_Donation_Energy_ev -0.979875

PM7_Electrophilicity_ev 3.021153495343794

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

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

Canonical_SMILES COc1cc(/C=CC(=NCCCC[NH3+])O)ccc1OS(=O)(=O)O

InChI 1/C14H20N2O6S/c1-21-13-10-11(4-6-12(13)22-23(18,19)20)5-7-14(17)16-9-3-2-8-15/h4-7,10H,2-3,8-9,15H2,1H3,(H,16,17)(H,18,19,20)/f/h15,17H

InChI_3D 1S/C14H20N2O6S/c1-21-13-10-11(4-6-12(13)22-23(18,19)20)5-7-14(17)16-9-3-2-8-15/h4-7,10H,2-3,8-9,15H2,1H3,(H,16,17)(H,18,19,20)/p+1/b7-5+

AuxInfo 1/1/N:10,12,11,1,7,2,8,14,13,3,4,5,6,9,16,15,19,17,18,20,21,22,23/E:(18,19,20)/F:m/E:m/CRV:23.6/rA:43nCCCCCCCCCCCCCCNN+OOOO-OOSHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1d3;s2;s3d5;s4;w7;s8;;;s11;s11;s12;w9s13;s14;;;s9;;s6s10;s5;d17d18s20s22;s1;s2;s3;s7;s8;s10;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s16;s16;s19;s16;/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;.866,3.5104,0;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;-2.7476,1.0061,0;-3.7527,2.7352,0;3.4634,-1.0063,0;-4.1147,1.3681,0;0,3.0104,0;-2.3856,2.3732,0;-3.2502,1.8707,0;0,-.5,0;-1.3001,.2469,0;1.3012,1.7514,0;2.1662,.2456,0;1.298,-1.2531,0;1.116,3.0774,0;1.299,3.7604,0;.616,3.9434,0;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;3.896,-1.2569,0;7.3543,-5.2619,0;

Duplicates ChEBI193531_p7_t0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193500-0000193749/ChEBI193531_p7_t0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193500-0000193749/ChEBI193531_p7_t0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193500-0000193749/ChEBI193531_p7_t0.sdf

Formula	C₁₄H₂₀N₂O₆S
MW	344.38
InChIKey	ANENSCQHZZFBIG-KJQBJTEXNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	44
Number_Heavy_Atoms	23
Number_Rings	1
Number_Bonds	44
Rotat_Bonds	11
Unbranched_Chain	6
Chiral_Centers	0
ONatoms	8
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	-0.45
logP	1.9494
PSA	141.44
MR	88.5027
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-180.45677
PM7_Total_Energy_ev	-4308.44819
PM7_Electronic_Energy_ev	-32631.01363
PM7_Dipole_Debye	7.99888
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.786
PM7_LUMO_Energy_ev	-0.947
PM7_COSMO_Area_square_ang	317.81
PM7_COSMO_Volue_cubic_ang	394.39
PM7_Electron_Affinity_ev	0.947
PM7_Ionization_Energy_ev	8.786
PM7_Energy_Gap_ev	7.839
PM7_Global_Hardness_ev	3.9195
PM7_Global_Softness_ev	0.25513458349279244
PM7_Chemical_Potential_ev	-4.8665
PM7_Electronigativity_ev	4.8665
PM7_Back_Donation_Energy_ev	-0.979875
PM7_Electrophilicity_ev	3.021153495343794
OPENEYE_Name	[4-[(3~{Z})-3-(4-azaniumylbutylimino)-3-hydroxy-prop-1-enyl]-2-methoxy-phenyl] sulfate
SMILES	c1cc(c(cc1C=CC(=NCCCC[NH3+])O)OC)OS(=O)(=O)[O-]
Canonical_SMILES	COc1cc(/C=CC(=NCCCC[NH3+])O)ccc1OS(=O)(=O)O
InChI	1/C14H20N2O6S/c1-21-13-10-11(4-6-12(13)22-23(18,19)20)5-7-14(17)16-9-3-2-8-15/h4-7,10H,2-3,8-9,15H2,1H3,(H,16,17)(H,18,19,20)/f/h15,17H
InChI_3D	1S/C14H20N2O6S/c1-21-13-10-11(4-6-12(13)22-23(18,19)20)5-7-14(17)16-9-3-2-8-15/h4-7,10H,2-3,8-9,15H2,1H3,(H,16,17)(H,18,19,20)/p+1/b7-5+
AuxInfo	1/1/N:10,12,11,1,7,2,8,14,13,3,4,5,6,9,16,15,19,17,18,20,21,22,23/E:(18,19,20)/F:m/E:m/CRV:23.6/rA:43nCCCCCCCCCCCCCCNN+OOOO-OOSHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1d3;s2;s3d5;s4;w7;s8;;;s11;s11;s12;w9s13;s14;;;s9;;s6s10;s5;d17d18s20s22;s1;s2;s3;s7;s8;s10;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s16;s16;s19;s16;/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;.866,3.5104,0;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;-2.7476,1.0061,0;-3.7527,2.7352,0;3.4634,-1.0063,0;-4.1147,1.3681,0;0,3.0104,0;-2.3856,2.3732,0;-3.2502,1.8707,0;0,-.5,0;-1.3001,.2469,0;1.3012,1.7514,0;2.1662,.2456,0;1.298,-1.2531,0;1.116,3.0774,0;1.299,3.7604,0;.616,3.9434,0;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;3.896,-1.2569,0;7.3543,-5.2619,0;
Duplicates	ChEBI193531_p7_t0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193500-0000193749/ChEBI193531_p7_t0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193500-0000193749/ChEBI193531_p7_t0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193500-0000193749/ChEBI193531_p7_t0.sdf