CompChem-Database: compound details

CompChem-Database: details for selected entry

DB00368_p0 (353)

Formula C₈H₁₁NO₃

MW 169.18

InChIKey SFLSHLFXELFNJZ-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 23

Number_Heavy_Atoms 12

Number_Rings 1

Number_Bonds 23

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 4

HB_Donor 4

HB_Acceptor 3

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP -1.16

logP 0.7902

PSA 86.71

MR 44.1302

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -102.54044

PM7_Total_Energy_ev -2202.84974

PM7_Electronic_Energy_ev -11323.29735

PM7_Dipole_Debye 1.93216

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.079

PM7_LUMO_Energy_ev -0.427

PM7_COSMO_Area_square_ang 198.31

PM7_COSMO_Volue_cubic_ang 200.93

PM7_Electron_Affinity_ev 0.427

PM7_Ionization_Energy_ev 9.079

PM7_Energy_Gap_ev 8.652

PM7_Global_Hardness_ev 4.326

PM7_Global_Softness_ev 0.2311604253351826

PM7_Chemical_Potential_ev -4.753

PM7_Electronigativity_ev 4.753

PM7_Back_Donation_Energy_ev -1.0815

PM7_Electrophilicity_ev 2.6110736245954693

OPENEYE_Name 4-[(1~{R})-2-amino-1-hydroxy-ethyl]benzene-1,2-diol

SMILES c1cc(c(cc1C(CN)O)O)O

Canonical_SMILES NC[C@@H](c1ccc(c(c1)O)O)O

InChI 1/C8H11NO3/c9-4-8(12)5-1-2-6(10)7(11)3-5/h1-3,8,10-12H,4,9H2

InChI_3D 1S/C8H11NO3/c9-4-8(12)5-1-2-6(10)7(11)3-5/h1-3,8,10-12H,4,9H2/t8-/m0/s1

AuxInfo 1/0/N:1,2,3,7,4,5,6,8,9,10,11,12/rA:23cCCCCCCCCNOOOHHHHHHHHHHH/rB:d1;;s1d3;s2;s3d5;;s4s7;s7;s5;s6;s8;s1;s2;s3;s7;s7;s8;s9;s9;s10;s11;s12;/rC:;-.8675,.4975,0;.8675,1.5027,0;.8675,.4975,0;-.8675,1.5027,0;0,2.0104,0;2.5981,-.505,0;1.7328,-.0038,0;3.4634,-1.0063,0;-1.735,2.0001,0;0,3.0104,0;1.2315,-.8691,0;0,-.5,0;-1.3001,.2469,0;1.3012,1.7514,0;2.3475,-.9377,0;2.8487,-.0724,0;1.9834,.4289,0;3.4627,-1.5063,0;3.8968,-.7569,0;-2.1673,1.7489,0;-.433,3.2604,0;1.4809,-1.3024,0;

Duplicates DB00368_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000250-0000000499/DB00368_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000250-0000000499/DB00368_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000250-0000000499/DB00368_p0.sdf

Formula	C₈H₁₁NO₃
MW	169.18
InChIKey	SFLSHLFXELFNJZ-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	23
Number_Heavy_Atoms	12
Number_Rings	1
Number_Bonds	23
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	4
HB_Donor	4
HB_Acceptor	3
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	-1.16
logP	0.7902
PSA	86.71
MR	44.1302
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-102.54044
PM7_Total_Energy_ev	-2202.84974
PM7_Electronic_Energy_ev	-11323.29735
PM7_Dipole_Debye	1.93216
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.079
PM7_LUMO_Energy_ev	-0.427
PM7_COSMO_Area_square_ang	198.31
PM7_COSMO_Volue_cubic_ang	200.93
PM7_Electron_Affinity_ev	0.427
PM7_Ionization_Energy_ev	9.079
PM7_Energy_Gap_ev	8.652
PM7_Global_Hardness_ev	4.326
PM7_Global_Softness_ev	0.2311604253351826
PM7_Chemical_Potential_ev	-4.753
PM7_Electronigativity_ev	4.753
PM7_Back_Donation_Energy_ev	-1.0815
PM7_Electrophilicity_ev	2.6110736245954693
OPENEYE_Name	4-[(1~{R})-2-amino-1-hydroxy-ethyl]benzene-1,2-diol
SMILES	c1cc(c(cc1C(CN)O)O)O
Canonical_SMILES	NC[C@@H](c1ccc(c(c1)O)O)O
InChI	1/C8H11NO3/c9-4-8(12)5-1-2-6(10)7(11)3-5/h1-3,8,10-12H,4,9H2
InChI_3D	1S/C8H11NO3/c9-4-8(12)5-1-2-6(10)7(11)3-5/h1-3,8,10-12H,4,9H2/t8-/m0/s1
AuxInfo	1/0/N:1,2,3,7,4,5,6,8,9,10,11,12/rA:23cCCCCCCCCNOOOHHHHHHHHHHH/rB:d1;;s1d3;s2;s3d5;;s4s7;s7;s5;s6;s8;s1;s2;s3;s7;s7;s8;s9;s9;s10;s11;s12;/rC:;-.8675,.4975,0;.8675,1.5027,0;.8675,.4975,0;-.8675,1.5027,0;0,2.0104,0;2.5981,-.505,0;1.7328,-.0038,0;3.4634,-1.0063,0;-1.735,2.0001,0;0,3.0104,0;1.2315,-.8691,0;0,-.5,0;-1.3001,.2469,0;1.3012,1.7514,0;2.3475,-.9377,0;2.8487,-.0724,0;1.9834,.4289,0;3.4627,-1.5063,0;3.8968,-.7569,0;-2.1673,1.7489,0;-.433,3.2604,0;1.4809,-1.3024,0;
Duplicates	DB00368_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000250-0000000499/DB00368_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000250-0000000499/DB00368_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000250-0000000499/DB00368_p0.sdf