CompChem-Database: compound details

CompChem-Database: details for selected entry

DB08841_p0 (8476)

Formula C₈H₁₁NO

MW 137.18

InChIKey DZGWFCGJZKJUFP-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 21

Number_Heavy_Atoms 10

Number_Rings 1

Number_Bonds 21

Rotat_Bonds 3

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 2

HB_Donor 2

HB_Acceptor 1

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 0.45

logP 1.5937

PSA 46.25

MR 40.9454

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -24.68374

PM7_Total_Energy_ev -1612.49105

PM7_Electronic_Energy_ev -7975.86336

PM7_Dipole_Debye 1.02297

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.118

PM7_LUMO_Energy_ev -0.024

PM7_COSMO_Area_square_ang 182.37

PM7_COSMO_Volue_cubic_ang 179.5

PM7_Electron_Affinity_ev 0.024

PM7_Ionization_Energy_ev 9.118

PM7_Energy_Gap_ev 9.094

PM7_Global_Hardness_ev 4.547

PM7_Global_Softness_ev 0.21992522542335605

PM7_Chemical_Potential_ev -4.571

PM7_Electronigativity_ev 4.571

PM7_Back_Donation_Energy_ev -1.13675

PM7_Electrophilicity_ev 2.297563338464922

OPENEYE_Name 4-(2-aminoethyl)phenol

SMILES c1cc(ccc1CCN)O

Canonical_SMILES NCCc1ccc(cc1)O

InChI 1/C8H11NO/c9-6-5-7-1-3-8(10)4-2-7/h1-4,10H,5-6,9H2

InChI_3D 1S/C8H11NO/c9-6-5-7-1-3-8(10)4-2-7/h1-4,10H,5-6,9H2

AuxInfo 1/0/N:1,2,3,4,7,8,5,6,9,10/E:(1,2)(3,4)/rA:21nCCCCCCCCNOHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;s5;s7;s8;s6;s1;s2;s3;s4;s7;s7;s8;s8;s9;s9;s10;/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;0,3.0104,0;-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;-.433,3.2604,0;

Duplicates DB08841_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/DB08841_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/DB08841_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/DB08841_p0.sdf

Formula	C₈H₁₁NO
MW	137.18
InChIKey	DZGWFCGJZKJUFP-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	21
Number_Heavy_Atoms	10
Number_Rings	1
Number_Bonds	21
Rotat_Bonds	3
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	2
HB_Donor	2
HB_Acceptor	1
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	0.45
logP	1.5937
PSA	46.25
MR	40.9454
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-24.68374
PM7_Total_Energy_ev	-1612.49105
PM7_Electronic_Energy_ev	-7975.86336
PM7_Dipole_Debye	1.02297
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.118
PM7_LUMO_Energy_ev	-0.024
PM7_COSMO_Area_square_ang	182.37
PM7_COSMO_Volue_cubic_ang	179.5
PM7_Electron_Affinity_ev	0.024
PM7_Ionization_Energy_ev	9.118
PM7_Energy_Gap_ev	9.094
PM7_Global_Hardness_ev	4.547
PM7_Global_Softness_ev	0.21992522542335605
PM7_Chemical_Potential_ev	-4.571
PM7_Electronigativity_ev	4.571
PM7_Back_Donation_Energy_ev	-1.13675
PM7_Electrophilicity_ev	2.297563338464922
OPENEYE_Name	4-(2-aminoethyl)phenol
SMILES	c1cc(ccc1CCN)O
Canonical_SMILES	NCCc1ccc(cc1)O
InChI	1/C8H11NO/c9-6-5-7-1-3-8(10)4-2-7/h1-4,10H,5-6,9H2
InChI_3D	1S/C8H11NO/c9-6-5-7-1-3-8(10)4-2-7/h1-4,10H,5-6,9H2
AuxInfo	1/0/N:1,2,3,4,7,8,5,6,9,10/E:(1,2)(3,4)/rA:21nCCCCCCCCNOHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;s5;s7;s8;s6;s1;s2;s3;s4;s7;s7;s8;s8;s9;s9;s10;/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;0,3.0104,0;-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;-.433,3.2604,0;
Duplicates	DB08841_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/DB08841_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/DB08841_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/DB08841_p0.sdf