CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI194764_m2_p0 (107947)

Formula C₁₁H₁₇NO

MW 179.26

InChIKey LCWKIAHCEIHHJE-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 30

Number_Heavy_Atoms 13

Number_Rings 1

Number_Bonds 30

Rotat_Bonds 3

Unbranched_Chain 1

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 1.84

logP 2.0706

PSA 23.47

MR 55.873

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -38.12448

PM7_Total_Energy_ev -2062.25804

PM7_Electronic_Energy_ev -12584.51082

PM7_Dipole_Debye 2.79551

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.666

PM7_LUMO_Energy_ev 0.336

PM7_COSMO_Area_square_ang 231.83

PM7_COSMO_Volue_cubic_ang 244.65

PM7_Electron_Affinity_ev -0.336

PM7_Ionization_Energy_ev 8.666

PM7_Energy_Gap_ev 9.002

PM7_Global_Hardness_ev 4.501

PM7_Global_Softness_ev 0.22217285047767163

PM7_Chemical_Potential_ev -4.165

PM7_Electronigativity_ev 4.165

PM7_Back_Donation_Energy_ev -1.12525

PM7_Electrophilicity_ev 1.9270412130637635

OPENEYE_Name 4-[(dimethylamino)methyl]-2,6-dimethyl-phenol

SMILES c1c(cc(c(c1C)O)C)CN(C)C

Canonical_SMILES CN(Cc1cc(C)c(c(c1)C)O)C

InChI 1/C11H17NO/c1-8-5-10(7-12(3)4)6-9(2)11(8)13/h5-6,13H,7H2,1-4H3

InChI_3D 1S/C11H17NO/c1-8-5-10(7-12(3)4)6-9(2)11(8)13/h5-6,13H,7H2,1-4H3

AuxInfo 1/0/N:7,8,9,10,1,2,11,4,5,3,6,12,13/E:(1,2)(3,4)(5,6)(8,9)/rA:30nCCCCCCCCCCCNOHHHHHHHHHHHHHHHHH/rB:;d1s2;s1;d2;d4s5;s4;s5;;;s3;s9s10s11;s6;s1;s2;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s13;/rC:-.8675,.4975,0;.8675,.4975,0;;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;-1.735,2.0001,0;2.3856,2.3732,0;.866,-2.5,0;-.866,-2.5,0;0,-1,0;0,-2,0;0,3.0104,0;-1.3001,.2469,0;1.3001,.2469,0;-1.9837,1.5664,0;-1.4863,2.4339,0;-2.1687,2.2489,0;2.1369,2.807,0;2.8194,2.6219,0;2.6343,1.9395,0;1.116,-2.067,0;1.299,-2.75,0;.616,-2.933,0;-.616,-2.933,0;-1.116,-2.067,0;-1.299,-2.75,0;.5,-1,0;-.5,-1,0;-.433,3.2604,0;

Duplicates ChEBI194764_m2_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194764_m2_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194764_m2_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194764_m2_p0.sdf

Formula	C₁₁H₁₇NO
MW	179.26
InChIKey	LCWKIAHCEIHHJE-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	30
Number_Heavy_Atoms	13
Number_Rings	1
Number_Bonds	30
Rotat_Bonds	3
Unbranched_Chain	1
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	1.84
logP	2.0706
PSA	23.47
MR	55.873
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-38.12448
PM7_Total_Energy_ev	-2062.25804
PM7_Electronic_Energy_ev	-12584.51082
PM7_Dipole_Debye	2.79551
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.666
PM7_LUMO_Energy_ev	0.336
PM7_COSMO_Area_square_ang	231.83
PM7_COSMO_Volue_cubic_ang	244.65
PM7_Electron_Affinity_ev	-0.336
PM7_Ionization_Energy_ev	8.666
PM7_Energy_Gap_ev	9.002
PM7_Global_Hardness_ev	4.501
PM7_Global_Softness_ev	0.22217285047767163
PM7_Chemical_Potential_ev	-4.165
PM7_Electronigativity_ev	4.165
PM7_Back_Donation_Energy_ev	-1.12525
PM7_Electrophilicity_ev	1.9270412130637635
OPENEYE_Name	4-[(dimethylamino)methyl]-2,6-dimethyl-phenol
SMILES	c1c(cc(c(c1C)O)C)CN(C)C
Canonical_SMILES	CN(Cc1cc(C)c(c(c1)C)O)C
InChI	1/C11H17NO/c1-8-5-10(7-12(3)4)6-9(2)11(8)13/h5-6,13H,7H2,1-4H3
InChI_3D	1S/C11H17NO/c1-8-5-10(7-12(3)4)6-9(2)11(8)13/h5-6,13H,7H2,1-4H3
AuxInfo	1/0/N:7,8,9,10,1,2,11,4,5,3,6,12,13/E:(1,2)(3,4)(5,6)(8,9)/rA:30nCCCCCCCCCCCNOHHHHHHHHHHHHHHHHH/rB:;d1s2;s1;d2;d4s5;s4;s5;;;s3;s9s10s11;s6;s1;s2;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s13;/rC:-.8675,.4975,0;.8675,.4975,0;;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;-1.735,2.0001,0;2.3856,2.3732,0;.866,-2.5,0;-.866,-2.5,0;0,-1,0;0,-2,0;0,3.0104,0;-1.3001,.2469,0;1.3001,.2469,0;-1.9837,1.5664,0;-1.4863,2.4339,0;-2.1687,2.2489,0;2.1369,2.807,0;2.8194,2.6219,0;2.6343,1.9395,0;1.116,-2.067,0;1.299,-2.75,0;.616,-2.933,0;-.616,-2.933,0;-1.116,-2.067,0;-1.299,-2.75,0;.5,-1,0;-.5,-1,0;-.433,3.2604,0;
Duplicates	ChEBI194764_m2_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194764_m2_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194764_m2_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194764_m2_p0.sdf