CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL104549 (4731)

Formula C₁₀H₁₆NO

MW 166.24

InChIKey SFZRJTZNUXMEGD-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 28

Number_Heavy_Atoms 12

Number_Rings 1

Number_Bonds 28

Rotat_Bonds 4

Unbranched_Chain 3

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 1.23

logP 1.2458

PSA 20.23

MR 51.7968

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 131.0504

PM7_Total_Energy_ev -1918.48988

PM7_Electronic_Energy_ev -11579.18675

PM7_Dipole_Debye 3.53349

PM7_Point_Group C1

PM7_HOMO_Energy_ev -13.879

PM7_LUMO_Energy_ev -4.193

PM7_COSMO_Area_square_ang 209.55

PM7_COSMO_Volue_cubic_ang 227.63

PM7_Electron_Affinity_ev 4.193

PM7_Ionization_Energy_ev 13.879

PM7_Energy_Gap_ev 9.686

PM7_Global_Hardness_ev 4.843

PM7_Global_Softness_ev 0.20648358455502788

PM7_Chemical_Potential_ev -9.036

PM7_Electronigativity_ev 9.036

PM7_Back_Donation_Energy_ev -1.21075

PM7_Electrophilicity_ev 8.42961965723725

OPENEYE_Name 2-hydroxyethyl-dimethyl-phenyl-ammonium

SMILES c1ccc(cc1)[N+](C)(C)CCO

Canonical_SMILES OCC[N+](c1ccccc1)(C)C

InChI 1/C10H16NO/c1-11(2,8-9-12)10-6-4-3-5-7-10/h3-7,12H,8-9H2,1-2H3/q+1

InChI_3D 1S/C10H16NO/c1-11(2,8-9-12)10-6-4-3-5-7-10/h3-7,12H,8-9H2,1-2H3/q+1

AuxInfo 1/0/N:7,8,1,2,3,4,5,9,10,6,11,12/E:(1,2)(4,5)(6,7)/CRV:11+1/rA:28nCCCCCCCCCCN+OHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;;s9;s6s7s8s9;s10;s1;s2;s3;s4;s5;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;-1,3.7604,0;1,3.7604,0;0,4.7604,0;0,5.7604,0;0,3.7604,0;0,6.7604,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-1,3.2604,0;-1,4.2604,0;-1.5,3.7604,0;1,4.2604,0;1,3.2604,0;1.5,3.7604,0;.5,4.7604,0;-.5,4.7604,0;-.5,5.7604,0;.5,5.7604,0;-.433,7.0104,0;

Duplicates CHEMBL104549

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104500-0000104749/CHEMBL104549.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104500-0000104749/CHEMBL104549.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104500-0000104749/CHEMBL104549.sdf

Formula	C₁₀H₁₆NO
MW	166.24
InChIKey	SFZRJTZNUXMEGD-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	28
Number_Heavy_Atoms	12
Number_Rings	1
Number_Bonds	28
Rotat_Bonds	4
Unbranched_Chain	3
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	1.23
logP	1.2458
PSA	20.23
MR	51.7968
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	131.0504
PM7_Total_Energy_ev	-1918.48988
PM7_Electronic_Energy_ev	-11579.18675
PM7_Dipole_Debye	3.53349
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-13.879
PM7_LUMO_Energy_ev	-4.193
PM7_COSMO_Area_square_ang	209.55
PM7_COSMO_Volue_cubic_ang	227.63
PM7_Electron_Affinity_ev	4.193
PM7_Ionization_Energy_ev	13.879
PM7_Energy_Gap_ev	9.686
PM7_Global_Hardness_ev	4.843
PM7_Global_Softness_ev	0.20648358455502788
PM7_Chemical_Potential_ev	-9.036
PM7_Electronigativity_ev	9.036
PM7_Back_Donation_Energy_ev	-1.21075
PM7_Electrophilicity_ev	8.42961965723725
OPENEYE_Name	2-hydroxyethyl-dimethyl-phenyl-ammonium
SMILES	c1ccc(cc1)[N+](C)(C)CCO
Canonical_SMILES	OCC[N+](c1ccccc1)(C)C
InChI	1/C10H16NO/c1-11(2,8-9-12)10-6-4-3-5-7-10/h3-7,12H,8-9H2,1-2H3/q+1
InChI_3D	1S/C10H16NO/c1-11(2,8-9-12)10-6-4-3-5-7-10/h3-7,12H,8-9H2,1-2H3/q+1
AuxInfo	1/0/N:7,8,1,2,3,4,5,9,10,6,11,12/E:(1,2)(4,5)(6,7)/CRV:11+1/rA:28nCCCCCCCCCCN+OHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;;s9;s6s7s8s9;s10;s1;s2;s3;s4;s5;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;-1,3.7604,0;1,3.7604,0;0,4.7604,0;0,5.7604,0;0,3.7604,0;0,6.7604,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-1,3.2604,0;-1,4.2604,0;-1.5,3.7604,0;1,4.2604,0;1,3.2604,0;1.5,3.7604,0;.5,4.7604,0;-.5,4.7604,0;-.5,5.7604,0;.5,5.7604,0;-.433,7.0104,0;
Duplicates	CHEMBL104549
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104500-0000104749/CHEMBL104549.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104500-0000104749/CHEMBL104549.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104500-0000104749/CHEMBL104549.sdf