CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI5764_p0 (2479)

Formula C₁₀H₁₅NO

MW 165.23

InChIKey KUBCEEMXQZUPDQ-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 27

Number_Heavy_Atoms 12

Number_Rings 1

Number_Bonds 27

Rotat_Bonds 4

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 2

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 1.33

logP 1.4963

PSA 23.47

MR 50.748

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -26.82746

PM7_Total_Energy_ev -1912.05958

PM7_Electronic_Energy_ev -10719.9568

PM7_Dipole_Debye 1.10511

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.789

PM7_LUMO_Energy_ev 0.038

PM7_COSMO_Area_square_ang 218.6

PM7_COSMO_Volue_cubic_ang 224.98

PM7_Electron_Affinity_ev -0.038

PM7_Ionization_Energy_ev 8.789

PM7_Energy_Gap_ev 8.827

PM7_Global_Hardness_ev 4.4135

PM7_Global_Softness_ev 0.22657754616517503

PM7_Chemical_Potential_ev -4.3755

PM7_Electronigativity_ev 4.3755

PM7_Back_Donation_Energy_ev -1.103375

PM7_Electrophilicity_ev 2.1689135889883313

OPENEYE_Name 4-[2-(dimethylamino)ethyl]phenol

SMILES c1cc(ccc1CCN(C)C)O

Canonical_SMILES CN(CCc1ccc(cc1)O)C

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

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

AuxInfo 1/0/N:7,8,1,2,3,4,9,10,5,6,11,12/E:(1,2)(3,4)(5,6)/rA:27nCCCCCCCCCCNOHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;;s5;s9;s7s8s10;s6;s1;s2;s3;s4;s7;s7;s7;s8;s8;s8;s9;s9;s10;s10;s12;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;.866,-3.5,0;-.866,-3.5,0;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;.616,-3.933,0;1.116,-3.067,0;1.299,-3.75,0;-.616,-3.933,0;-1.116,-3.067,0;-1.299,-3.75,0;.5,-1,0;-.5,-1,0;.5,-2,0;-.5,-2,0;-.433,3.2604,0;

Duplicates ChEBI5764_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005750-0000005999/ChEBI5764_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005750-0000005999/ChEBI5764_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005750-0000005999/ChEBI5764_p0.sdf

Formula	C₁₀H₁₅NO
MW	165.23
InChIKey	KUBCEEMXQZUPDQ-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	27
Number_Heavy_Atoms	12
Number_Rings	1
Number_Bonds	27
Rotat_Bonds	4
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	2
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	1.33
logP	1.4963
PSA	23.47
MR	50.748
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-26.82746
PM7_Total_Energy_ev	-1912.05958
PM7_Electronic_Energy_ev	-10719.9568
PM7_Dipole_Debye	1.10511
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.789
PM7_LUMO_Energy_ev	0.038
PM7_COSMO_Area_square_ang	218.6
PM7_COSMO_Volue_cubic_ang	224.98
PM7_Electron_Affinity_ev	-0.038
PM7_Ionization_Energy_ev	8.789
PM7_Energy_Gap_ev	8.827
PM7_Global_Hardness_ev	4.4135
PM7_Global_Softness_ev	0.22657754616517503
PM7_Chemical_Potential_ev	-4.3755
PM7_Electronigativity_ev	4.3755
PM7_Back_Donation_Energy_ev	-1.103375
PM7_Electrophilicity_ev	2.1689135889883313
OPENEYE_Name	4-[2-(dimethylamino)ethyl]phenol
SMILES	c1cc(ccc1CCN(C)C)O
Canonical_SMILES	CN(CCc1ccc(cc1)O)C
InChI	1/C10H15NO/c1-11(2)8-7-9-3-5-10(12)6-4-9/h3-6,12H,7-8H2,1-2H3
InChI_3D	1S/C10H15NO/c1-11(2)8-7-9-3-5-10(12)6-4-9/h3-6,12H,7-8H2,1-2H3
AuxInfo	1/0/N:7,8,1,2,3,4,9,10,5,6,11,12/E:(1,2)(3,4)(5,6)/rA:27nCCCCCCCCCCNOHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;;s5;s9;s7s8s10;s6;s1;s2;s3;s4;s7;s7;s7;s8;s8;s8;s9;s9;s10;s10;s12;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;.866,-3.5,0;-.866,-3.5,0;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;.616,-3.933,0;1.116,-3.067,0;1.299,-3.75,0;-.616,-3.933,0;-1.116,-3.067,0;-1.299,-3.75,0;.5,-1,0;-.5,-1,0;.5,-2,0;-.5,-2,0;-.433,3.2604,0;
Duplicates	ChEBI5764_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005750-0000005999/ChEBI5764_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005750-0000005999/ChEBI5764_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005750-0000005999/ChEBI5764_p0.sdf