CompChem-Database: compound details

CompChem-Database: details for selected entry

DB14630_p0 (11917)

Formula C₈H₁₁NO₄S

MW 217.24

InChIKey DYDUXGMDSXJQFT-KZFATGLANA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 25

Number_Heavy_Atoms 14

Number_Rings 1

Number_Bonds 25

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 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP -0.68

logP 2.1505

PSA 98

MR 51.1432

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -137.00172

PM7_Total_Energy_ev -2674.8877

PM7_Electronic_Energy_ev -14277.35706

PM7_Dipole_Debye 2.81411

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.555

PM7_LUMO_Energy_ev -0.571

PM7_COSMO_Area_square_ang 231.95

PM7_COSMO_Volue_cubic_ang 236.95

PM7_Electron_Affinity_ev 0.571

PM7_Ionization_Energy_ev 9.555

PM7_Energy_Gap_ev 8.984

PM7_Global_Hardness_ev 4.492

PM7_Global_Softness_ev 0.2226179875333927

PM7_Chemical_Potential_ev -5.063

PM7_Electronigativity_ev 5.063

PM7_Back_Donation_Energy_ev -1.123

PM7_Electrophilicity_ev 2.8532912956366876

OPENEYE_Name [4-(2-aminoethyl)phenyl] hydrogen sulfate

SMILES c1cc(ccc1CCN)OS(=O)(=O)O

Canonical_SMILES NCCc1ccc(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/h10H

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)

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:1,2,3,4,7,8,5,6,9,12,10,11,13,14/E:(1,2)(3,4)(11,12)/CRV:14.6/rA:25nCCCCCCCCNOOOOSHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;s5;s7;s8;;;;s6;d10d11s12s13;s1;s2;s3;s4;s7;s7;s8;s8;s9;s9;s12;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;0,-1,0;0,-2,0;0,-3,0;-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;.5,-1,0;-.5,-1,0;.5,-2,0;-.5,-2,0;.433,-3.25,0;-.433,-3.25,0;-2.1651,4.5104,0;

Duplicates DB14630_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014500-0000014749/DB14630_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014500-0000014749/DB14630_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014500-0000014749/DB14630_p0.sdf

Formula	C₈H₁₁NO₄S
MW	217.24
InChIKey	DYDUXGMDSXJQFT-KZFATGLANA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	25
Number_Heavy_Atoms	14
Number_Rings	1
Number_Bonds	25
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	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	-0.68
logP	2.1505
PSA	98
MR	51.1432
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-137.00172
PM7_Total_Energy_ev	-2674.8877
PM7_Electronic_Energy_ev	-14277.35706
PM7_Dipole_Debye	2.81411
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.555
PM7_LUMO_Energy_ev	-0.571
PM7_COSMO_Area_square_ang	231.95
PM7_COSMO_Volue_cubic_ang	236.95
PM7_Electron_Affinity_ev	0.571
PM7_Ionization_Energy_ev	9.555
PM7_Energy_Gap_ev	8.984
PM7_Global_Hardness_ev	4.492
PM7_Global_Softness_ev	0.2226179875333927
PM7_Chemical_Potential_ev	-5.063
PM7_Electronigativity_ev	5.063
PM7_Back_Donation_Energy_ev	-1.123
PM7_Electrophilicity_ev	2.8532912956366876
OPENEYE_Name	[4-(2-aminoethyl)phenyl] hydrogen sulfate
SMILES	c1cc(ccc1CCN)OS(=O)(=O)O
Canonical_SMILES	NCCc1ccc(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/h10H
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)
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:1,2,3,4,7,8,5,6,9,12,10,11,13,14/E:(1,2)(3,4)(11,12)/CRV:14.6/rA:25nCCCCCCCCNOOOOSHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;s5;s7;s8;;;;s6;d10d11s12s13;s1;s2;s3;s4;s7;s7;s8;s8;s9;s9;s12;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;0,-1,0;0,-2,0;0,-3,0;-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;.5,-1,0;-.5,-1,0;.5,-2,0;-.5,-2,0;.433,-3.25,0;-.433,-3.25,0;-2.1651,4.5104,0;
Duplicates	DB14630_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014500-0000014749/DB14630_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014500-0000014749/DB14630_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014500-0000014749/DB14630_p0.sdf