CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI37946_p0 (12200)

Formula C₈H₁₁NO₅S

MW 233.24

InChIKey NZKRYJGNYPYXJZ-WXRBYKJCNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 26

Number_Heavy_Atoms 15

Number_Rings 1

Number_Bonds 26

Rotat_Bonds 6

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 6

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP -1.34

logP 1.8561

PSA 118.23

MR 53.1662

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -181.65714

PM7_Total_Energy_ev -2970.14383

PM7_Electronic_Energy_ev -16674.77833

PM7_Dipole_Debye 7.75133

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.761

PM7_LUMO_Energy_ev -0.753

PM7_COSMO_Area_square_ang 235.07

PM7_COSMO_Volue_cubic_ang 244.53

PM7_Electron_Affinity_ev 0.753

PM7_Ionization_Energy_ev 9.761

PM7_Energy_Gap_ev 9.008

PM7_Global_Hardness_ev 4.504

PM7_Global_Softness_ev 0.22202486678507993

PM7_Chemical_Potential_ev -5.257

PM7_Electronigativity_ev 5.257

PM7_Back_Donation_Energy_ev -1.126

PM7_Electrophilicity_ev 3.0679450488454707

OPENEYE_Name [5-(2-aminoethyl)-2-hydroxy-phenyl] hydrogen sulfate

SMILES c1cc(c(cc1CCN)OS(=O)(=O)O)O

Canonical_SMILES NCCc1ccc(c(c1)OS(=O)(=O)O)O

InChI 1/C8H11NO5S/c9-4-3-6-1-2-7(10)8(5-6)14-15(11,12)13/h1-2,5,10H,3-4,9H2,(H,11,12,13)/f/h11H

InChI_3D 1S/C8H11NO5S/c9-4-3-6-1-2-7(10)8(5-6)14-15(11,12)13/h1-2,5,10H,3-4,9H2,(H,11,12,13)

AuxInfo 1/1/N:1,2,7,8,3,4,5,6,9,12,10,11,13,14,15/E:(11,12,13)/F:1,2,7,8,3,4,5,6,9,12,13,10,11,14,15/E:(12,13)/CRV:15.6/rA:26nCCCCCCCCNOOOOOSHHHHHHHHHHH/rB:d1;;s1d3;s2;s3d5;s4;s7;s8;;;s5;;s6;d10d11s13s14;s1;s2;s3;s7;s7;s8;s8;s9;s9;s12;s13;/rC:;-.8675,.4975,0;.8675,1.5027,0;.8675,.4975,0;-.8675,1.5027,0;0,2.0104,0;1.7328,-.0038,0;2.5981,-.505,0;3.4634,-1.0063,0;1.366,3.3944,0;.366,5.1264,0;-1.735,2.0001,0;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;1.4822,-.4364,0;1.9834,.4289,0;2.3475,-.9377,0;2.8487,-.0724,0;3.4627,-1.5063,0;3.8968,-.7569,0;-2.1673,1.7489,0;2.1651,4.5104,0;

Duplicates ChEBI37946_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000037750-0000037999/ChEBI37946_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000037750-0000037999/ChEBI37946_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000037750-0000037999/ChEBI37946_p0.sdf

Formula	C₈H₁₁NO₅S
MW	233.24
InChIKey	NZKRYJGNYPYXJZ-WXRBYKJCNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	26
Number_Heavy_Atoms	15
Number_Rings	1
Number_Bonds	26
Rotat_Bonds	6
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	6
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	-1.34
logP	1.8561
PSA	118.23
MR	53.1662
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-181.65714
PM7_Total_Energy_ev	-2970.14383
PM7_Electronic_Energy_ev	-16674.77833
PM7_Dipole_Debye	7.75133
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.761
PM7_LUMO_Energy_ev	-0.753
PM7_COSMO_Area_square_ang	235.07
PM7_COSMO_Volue_cubic_ang	244.53
PM7_Electron_Affinity_ev	0.753
PM7_Ionization_Energy_ev	9.761
PM7_Energy_Gap_ev	9.008
PM7_Global_Hardness_ev	4.504
PM7_Global_Softness_ev	0.22202486678507993
PM7_Chemical_Potential_ev	-5.257
PM7_Electronigativity_ev	5.257
PM7_Back_Donation_Energy_ev	-1.126
PM7_Electrophilicity_ev	3.0679450488454707
OPENEYE_Name	[5-(2-aminoethyl)-2-hydroxy-phenyl] hydrogen sulfate
SMILES	c1cc(c(cc1CCN)OS(=O)(=O)O)O
Canonical_SMILES	NCCc1ccc(c(c1)OS(=O)(=O)O)O
InChI	1/C8H11NO5S/c9-4-3-6-1-2-7(10)8(5-6)14-15(11,12)13/h1-2,5,10H,3-4,9H2,(H,11,12,13)/f/h11H
InChI_3D	1S/C8H11NO5S/c9-4-3-6-1-2-7(10)8(5-6)14-15(11,12)13/h1-2,5,10H,3-4,9H2,(H,11,12,13)
AuxInfo	1/1/N:1,2,7,8,3,4,5,6,9,12,10,11,13,14,15/E:(11,12,13)/F:1,2,7,8,3,4,5,6,9,12,13,10,11,14,15/E:(12,13)/CRV:15.6/rA:26nCCCCCCCCNOOOOOSHHHHHHHHHHH/rB:d1;;s1d3;s2;s3d5;s4;s7;s8;;;s5;;s6;d10d11s13s14;s1;s2;s3;s7;s7;s8;s8;s9;s9;s12;s13;/rC:;-.8675,.4975,0;.8675,1.5027,0;.8675,.4975,0;-.8675,1.5027,0;0,2.0104,0;1.7328,-.0038,0;2.5981,-.505,0;3.4634,-1.0063,0;1.366,3.3944,0;.366,5.1264,0;-1.735,2.0001,0;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;1.4822,-.4364,0;1.9834,.4289,0;2.3475,-.9377,0;2.8487,-.0724,0;3.4627,-1.5063,0;3.8968,-.7569,0;-2.1673,1.7489,0;2.1651,4.5104,0;
Duplicates	ChEBI37946_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000037750-0000037999/ChEBI37946_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000037750-0000037999/ChEBI37946_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000037750-0000037999/ChEBI37946_p0.sdf