CompChem-Database: compound details

CompChem-Database: details for selected entry

DB00988_p0 (1159)

Formula C₈H₁₁NO₂

MW 153.18

InChIKey VYFYYTLLBUKUHU-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 22

Number_Heavy_Atoms 11

Number_Rings 1

Number_Bonds 22

Rotat_Bonds 4

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 3

HB_Donor 3

HB_Acceptor 2

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP -0.22

logP 1.2993

PSA 66.48

MR 42.9684

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -62.78498

PM7_Total_Energy_ev -1907.63965

PM7_Electronic_Energy_ev -9575.15262

PM7_Dipole_Debye 2.96691

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.827

PM7_LUMO_Energy_ev -0.155

PM7_COSMO_Area_square_ang 191.31

PM7_COSMO_Volue_cubic_ang 190.08

PM7_Electron_Affinity_ev 0.155

PM7_Ionization_Energy_ev 8.827

PM7_Energy_Gap_ev 8.672

PM7_Global_Hardness_ev 4.336

PM7_Global_Softness_ev 0.23062730627306274

PM7_Chemical_Potential_ev -4.491

PM7_Electronigativity_ev 4.491

PM7_Back_Donation_Energy_ev -1.084

PM7_Electrophilicity_ev 2.325770410516605

OPENEYE_Name 4-(2-aminoethyl)benzene-1,2-diol

SMILES c1cc(c(cc1CCN)O)O

Canonical_SMILES NCCc1ccc(c(c1)O)O

InChI 1/C8H11NO2/c9-4-3-6-1-2-7(10)8(11)5-6/h1-2,5,10-11H,3-4,9H2

InChI_3D 1S/C8H11NO2/c9-4-3-6-1-2-7(10)8(11)5-6/h1-2,5,10-11H,3-4,9H2

AuxInfo 1/0/N:1,2,7,8,3,4,5,6,9,10,11/rA:22nCCCCCCCCNOOHHHHHHHHHHH/rB:d1;;s1d3;s2;s3d5;s4;s7;s8;s5;s6;s1;s2;s3;s7;s7;s8;s8;s9;s9;s10;s11;/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;-1.735,2.0001,0;0,3.0104,0;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;-.433,3.2604,0;

Duplicates DB00988_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/DB00988_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/DB00988_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/DB00988_p0.sdf

Formula	C₈H₁₁NO₂
MW	153.18
InChIKey	VYFYYTLLBUKUHU-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	22
Number_Heavy_Atoms	11
Number_Rings	1
Number_Bonds	22
Rotat_Bonds	4
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	3
HB_Donor	3
HB_Acceptor	2
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	-0.22
logP	1.2993
PSA	66.48
MR	42.9684
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-62.78498
PM7_Total_Energy_ev	-1907.63965
PM7_Electronic_Energy_ev	-9575.15262
PM7_Dipole_Debye	2.96691
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.827
PM7_LUMO_Energy_ev	-0.155
PM7_COSMO_Area_square_ang	191.31
PM7_COSMO_Volue_cubic_ang	190.08
PM7_Electron_Affinity_ev	0.155
PM7_Ionization_Energy_ev	8.827
PM7_Energy_Gap_ev	8.672
PM7_Global_Hardness_ev	4.336
PM7_Global_Softness_ev	0.23062730627306274
PM7_Chemical_Potential_ev	-4.491
PM7_Electronigativity_ev	4.491
PM7_Back_Donation_Energy_ev	-1.084
PM7_Electrophilicity_ev	2.325770410516605
OPENEYE_Name	4-(2-aminoethyl)benzene-1,2-diol
SMILES	c1cc(c(cc1CCN)O)O
Canonical_SMILES	NCCc1ccc(c(c1)O)O
InChI	1/C8H11NO2/c9-4-3-6-1-2-7(10)8(11)5-6/h1-2,5,10-11H,3-4,9H2
InChI_3D	1S/C8H11NO2/c9-4-3-6-1-2-7(10)8(11)5-6/h1-2,5,10-11H,3-4,9H2
AuxInfo	1/0/N:1,2,7,8,3,4,5,6,9,10,11/rA:22nCCCCCCCCNOOHHHHHHHHHHH/rB:d1;;s1d3;s2;s3d5;s4;s7;s8;s5;s6;s1;s2;s3;s7;s7;s8;s8;s9;s9;s10;s11;/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;-1.735,2.0001,0;0,3.0104,0;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;-.433,3.2604,0;
Duplicates	DB00988_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/DB00988_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/DB00988_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/DB00988_p0.sdf