CompChem-Database: compound details

CompChem-Database: details for selected entry

DB07346_p0 (6776)

Formula C₁₀H₁₅NO

MW 165.23

InChIKey LDAFQVRTSOETPE-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 27

Number_Heavy_Atoms 12

Number_Rings 1

Number_Bonds 27

Rotat_Bonds 4

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 1.1

logP 2.1561

PSA 46.25

MR 50.7184

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -37.67064

PM7_Total_Energy_ev -1912.51252

PM7_Electronic_Energy_ev -10879.92015

PM7_Dipole_Debye 1.41917

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.926

PM7_LUMO_Energy_ev 0.077

PM7_COSMO_Area_square_ang 217.65

PM7_COSMO_Volue_cubic_ang 223.21

PM7_Electron_Affinity_ev -0.077

PM7_Ionization_Energy_ev 8.926

PM7_Energy_Gap_ev 9.003

PM7_Global_Hardness_ev 4.5015

PM7_Global_Softness_ev 0.22214817283127847

PM7_Chemical_Potential_ev -4.4245

PM7_Electronigativity_ev 4.4245

PM7_Back_Donation_Energy_ev -1.125375

PM7_Electrophilicity_ev 2.1744085582583583

OPENEYE_Name 4-(2-aminoethyl)-2-ethyl-phenol

SMILES c1cc(c(cc1CCN)CC)O

Canonical_SMILES NCCc1ccc(c(c1)CC)O

InChI 1/C10H15NO/c1-2-9-7-8(5-6-11)3-4-10(9)12/h3-4,7,12H,2,5-6,11H2,1H3

InChI_3D 1S/C10H15NO/c1-2-9-7-8(5-6-11)3-4-10(9)12/h3-4,7,12H,2,5-6,11H2,1H3

AuxInfo 1/0/N:7,9,1,2,8,10,3,4,5,6,11,12/rA:27nCCCCCCCCCCNOHHHHHHHHHHHHHHH/rB:d1;;s1d3;s3;s2d5;;s4;s5s7;s8;s10;s6;s1;s2;s3;s7;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;/rC:-.8675,.4975,0;-.8675,1.5027,0;.8675,.4975,0;;.8675,1.5027,0;0,2.0104,0;2.6025,2.4976,0;0,-1,0;1.735,2.0001,0;0,-2,0;0,-3,0;0,3.0104,0;-1.3001,.2469,0;-1.3012,1.7514,0;1.3001,.2469,0;2.8512,2.0638,0;2.3538,2.9313,0;3.0362,2.7463,0;.5,-1,0;-.5,-1,0;1.9837,1.5664,0;1.4863,2.4339,0;.5,-2,0;-.5,-2,0;.433,-3.25,0;-.433,-3.25,0;-.433,3.2604,0;

Duplicates DB07346_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/DB07346_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/DB07346_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/DB07346_p0.sdf

Formula	C₁₀H₁₅NO
MW	165.23
InChIKey	LDAFQVRTSOETPE-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	27
Number_Heavy_Atoms	12
Number_Rings	1
Number_Bonds	27
Rotat_Bonds	4
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	1.1
logP	2.1561
PSA	46.25
MR	50.7184
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-37.67064
PM7_Total_Energy_ev	-1912.51252
PM7_Electronic_Energy_ev	-10879.92015
PM7_Dipole_Debye	1.41917
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.926
PM7_LUMO_Energy_ev	0.077
PM7_COSMO_Area_square_ang	217.65
PM7_COSMO_Volue_cubic_ang	223.21
PM7_Electron_Affinity_ev	-0.077
PM7_Ionization_Energy_ev	8.926
PM7_Energy_Gap_ev	9.003
PM7_Global_Hardness_ev	4.5015
PM7_Global_Softness_ev	0.22214817283127847
PM7_Chemical_Potential_ev	-4.4245
PM7_Electronigativity_ev	4.4245
PM7_Back_Donation_Energy_ev	-1.125375
PM7_Electrophilicity_ev	2.1744085582583583
OPENEYE_Name	4-(2-aminoethyl)-2-ethyl-phenol
SMILES	c1cc(c(cc1CCN)CC)O
Canonical_SMILES	NCCc1ccc(c(c1)CC)O
InChI	1/C10H15NO/c1-2-9-7-8(5-6-11)3-4-10(9)12/h3-4,7,12H,2,5-6,11H2,1H3
InChI_3D	1S/C10H15NO/c1-2-9-7-8(5-6-11)3-4-10(9)12/h3-4,7,12H,2,5-6,11H2,1H3
AuxInfo	1/0/N:7,9,1,2,8,10,3,4,5,6,11,12/rA:27nCCCCCCCCCCNOHHHHHHHHHHHHHHH/rB:d1;;s1d3;s3;s2d5;;s4;s5s7;s8;s10;s6;s1;s2;s3;s7;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;/rC:-.8675,.4975,0;-.8675,1.5027,0;.8675,.4975,0;;.8675,1.5027,0;0,2.0104,0;2.6025,2.4976,0;0,-1,0;1.735,2.0001,0;0,-2,0;0,-3,0;0,3.0104,0;-1.3001,.2469,0;-1.3012,1.7514,0;1.3001,.2469,0;2.8512,2.0638,0;2.3538,2.9313,0;3.0362,2.7463,0;.5,-1,0;-.5,-1,0;1.9837,1.5664,0;1.4863,2.4339,0;.5,-2,0;-.5,-2,0;.433,-3.25,0;-.433,-3.25,0;-.433,3.2604,0;
Duplicates	DB07346_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/DB07346_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/DB07346_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/DB07346_p0.sdf