CompChem-Database: compound details

CompChem-Database: details for selected entry

DB14630_p7 (11918)

Formula C₈H₁₁NO₄S

MW 217.24

InChIKey DYDUXGMDSXJQFT-BGGKNDAXNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 26

Number_Heavy_Atoms 14

Number_Rings 1

Number_Bonds 26

Rotat_Bonds 5

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 5

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP -1.34

logP 0.7334

PSA 99.62

MR 52.4009

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -86.11793

PM7_Total_Energy_ev -2672.66271

PM7_Electronic_Energy_ev -14599.10516

PM7_Dipole_Debye 32.77866

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.231

PM7_LUMO_Energy_ev -1.792

PM7_COSMO_Area_square_ang 225.94

PM7_COSMO_Volue_cubic_ang 236.02

PM7_Electron_Affinity_ev 1.792

PM7_Ionization_Energy_ev 8.231

PM7_Energy_Gap_ev 6.439

PM7_Global_Hardness_ev 3.2195

PM7_Global_Softness_ev 0.31060723714862554

PM7_Chemical_Potential_ev -5.0115

PM7_Electronigativity_ev 5.0115

PM7_Back_Donation_Energy_ev -0.804875

PM7_Electrophilicity_ev 3.900470919397422

OPENEYE_Name [4-(2-azaniumylethyl)phenyl] sulfate

SMILES c1cc(ccc1CC[NH3+])OS(=O)(=O)[O-]

Canonical_SMILES [NH3+]CCc1ccc(cc1)OS(=O)(=O)O

InChI 1/C8H11NO4S/c9-6-5-7-1-3-8(4-2-7)13-14(10,11)12/h1-4H,5-6,9H2,(H,10,11,12)/f/h9H

InChI_3D 1S/C8H11NO4S/c9-6-5-7-1-3-8(4-2-7)13-14(10,11)12/h1-4H,5-6,9H2,(H,10,11,12)/p+1

AuxInfo 1/1/N:1,2,3,4,7,8,5,6,9,10,11,12,13,14/E:(1,2)(3,4)(10,11,12)/F:m/E:m/CRV:14.6/rA:25nCCCCCCCCN+OOO-OSHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;s5;s7;s8;;;;s6;d10d11s12s13;s1;s2;s3;s4;s7;s7;s8;s8;s9;s9;s9;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;0,-1.75,0;-1,-1.75,0;-2,-1.75,0;-1.366,3.3944,0;-.366,5.1264,0;-1.7321,4.7604,0;0,3.7604,0;-.866,4.2604,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;0,-2.25,0;.5,-1.75,0;-1,-2.25,0;-1,-1.25,0;-2,-2.25,0;-2,-1.25,0;-2.5,-1.75,0;

Duplicates DB14630_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014500-0000014749/DB14630_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014500-0000014749/DB14630_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014500-0000014749/DB14630_p7.sdf

Formula	C₈H₁₁NO₄S
MW	217.24
InChIKey	DYDUXGMDSXJQFT-BGGKNDAXNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	26
Number_Heavy_Atoms	14
Number_Rings	1
Number_Bonds	26
Rotat_Bonds	5
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	5
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	-1.34
logP	0.7334
PSA	99.62
MR	52.4009
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-86.11793
PM7_Total_Energy_ev	-2672.66271
PM7_Electronic_Energy_ev	-14599.10516
PM7_Dipole_Debye	32.77866
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.231
PM7_LUMO_Energy_ev	-1.792
PM7_COSMO_Area_square_ang	225.94
PM7_COSMO_Volue_cubic_ang	236.02
PM7_Electron_Affinity_ev	1.792
PM7_Ionization_Energy_ev	8.231
PM7_Energy_Gap_ev	6.439
PM7_Global_Hardness_ev	3.2195
PM7_Global_Softness_ev	0.31060723714862554
PM7_Chemical_Potential_ev	-5.0115
PM7_Electronigativity_ev	5.0115
PM7_Back_Donation_Energy_ev	-0.804875
PM7_Electrophilicity_ev	3.900470919397422
OPENEYE_Name	[4-(2-azaniumylethyl)phenyl] sulfate
SMILES	c1cc(ccc1CC[NH3+])OS(=O)(=O)[O-]
Canonical_SMILES	[NH3+]CCc1ccc(cc1)OS(=O)(=O)O
InChI	1/C8H11NO4S/c9-6-5-7-1-3-8(4-2-7)13-14(10,11)12/h1-4H,5-6,9H2,(H,10,11,12)/f/h9H
InChI_3D	1S/C8H11NO4S/c9-6-5-7-1-3-8(4-2-7)13-14(10,11)12/h1-4H,5-6,9H2,(H,10,11,12)/p+1
AuxInfo	1/1/N:1,2,3,4,7,8,5,6,9,10,11,12,13,14/E:(1,2)(3,4)(10,11,12)/F:m/E:m/CRV:14.6/rA:25nCCCCCCCCN+OOO-OSHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;s5;s7;s8;;;;s6;d10d11s12s13;s1;s2;s3;s4;s7;s7;s8;s8;s9;s9;s9;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;0,-1.75,0;-1,-1.75,0;-2,-1.75,0;-1.366,3.3944,0;-.366,5.1264,0;-1.7321,4.7604,0;0,3.7604,0;-.866,4.2604,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;0,-2.25,0;.5,-1.75,0;-1,-2.25,0;-1,-1.25,0;-2,-2.25,0;-2,-1.25,0;-2.5,-1.75,0;
Duplicates	DB14630_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014500-0000014749/DB14630_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014500-0000014749/DB14630_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014500-0000014749/DB14630_p7.sdf