CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI194737_p0 (107915)

Formula C₁₁H₁₈N₂O

MW 194.28

InChIKey OBHPRQNPNGQGCK-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 32

Number_Heavy_Atoms 14

Number_Rings 1

Number_Bonds 32

Rotat_Bonds 5

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 3

HB_Donor 1

HB_Acceptor 0

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 1.1

logP 1.786

PSA 38.49

MR 57.9244

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -13.8791

PM7_Total_Energy_ev -2261.13386

PM7_Electronic_Energy_ev -13641.63451

PM7_Dipole_Debye 3.81118

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.955

PM7_LUMO_Energy_ev 0.014

PM7_COSMO_Area_square_ang 255.02

PM7_COSMO_Volue_cubic_ang 260.55

PM7_Electron_Affinity_ev -0.014

PM7_Ionization_Energy_ev 8.955

PM7_Energy_Gap_ev 8.969

PM7_Global_Hardness_ev 4.4845

PM7_Global_Softness_ev 0.2229902999219534

PM7_Chemical_Potential_ev -4.4705

PM7_Electronigativity_ev 4.4705

PM7_Back_Donation_Energy_ev -1.121125

PM7_Electrophilicity_ev 2.2282718530493923

OPENEYE_Name 2-[4-(aminomethyl)phenoxy]-~{N},~{N}-dimethyl-ethanamine

SMILES c1cc(ccc1CN)OCCN(C)C

Canonical_SMILES NCc1ccc(cc1)OCCN(C)C

InChI 1/C11H18N2O/c1-13(2)7-8-14-11-5-3-10(9-12)4-6-11/h3-6H,7-9,12H2,1-2H3

InChI_3D 1S/C11H18N2O/c1-13(2)7-8-14-11-5-3-10(9-12)4-6-11/h3-6H,7-9,12H2,1-2H3

AuxInfo 1/0/N:7,8,1,2,3,4,10,11,9,5,6,12,13,14/E:(1,2)(3,4)(5,6)/rA:32nCCCCCCCCCCCNNOHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;;s5;;s10;s9;s7s8s10;s6s11;s1;s2;s3;s4;s7;s7;s7;s8;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;2.5981,5.5104,0;3.4641,4.0104,0;0,-1,0;1.7321,4.0104,0;.866,3.5104,0;0,-2,0;2.5981,4.5104,0;0,3.0104,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;2.0981,5.5104,0;3.0981,5.5104,0;2.5981,6.0104,0;3.7141,4.4434,0;3.2141,3.5774,0;3.8971,3.7604,0;.5,-1,0;-.5,-1,0;1.4821,4.4434,0;1.9821,3.5774,0;.616,3.9434,0;1.116,3.0774,0;.433,-2.25,0;-.433,-2.25,0;

Duplicates ChEBI194737_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194500-0000194749/ChEBI194737_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194500-0000194749/ChEBI194737_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194500-0000194749/ChEBI194737_p0.sdf

Formula	C₁₁H₁₈N₂O
MW	194.28
InChIKey	OBHPRQNPNGQGCK-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	32
Number_Heavy_Atoms	14
Number_Rings	1
Number_Bonds	32
Rotat_Bonds	5
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	3
HB_Donor	1
HB_Acceptor	0
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	1.1
logP	1.786
PSA	38.49
MR	57.9244
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-13.8791
PM7_Total_Energy_ev	-2261.13386
PM7_Electronic_Energy_ev	-13641.63451
PM7_Dipole_Debye	3.81118
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.955
PM7_LUMO_Energy_ev	0.014
PM7_COSMO_Area_square_ang	255.02
PM7_COSMO_Volue_cubic_ang	260.55
PM7_Electron_Affinity_ev	-0.014
PM7_Ionization_Energy_ev	8.955
PM7_Energy_Gap_ev	8.969
PM7_Global_Hardness_ev	4.4845
PM7_Global_Softness_ev	0.2229902999219534
PM7_Chemical_Potential_ev	-4.4705
PM7_Electronigativity_ev	4.4705
PM7_Back_Donation_Energy_ev	-1.121125
PM7_Electrophilicity_ev	2.2282718530493923
OPENEYE_Name	2-[4-(aminomethyl)phenoxy]-~{N},~{N}-dimethyl-ethanamine
SMILES	c1cc(ccc1CN)OCCN(C)C
Canonical_SMILES	NCc1ccc(cc1)OCCN(C)C
InChI	1/C11H18N2O/c1-13(2)7-8-14-11-5-3-10(9-12)4-6-11/h3-6H,7-9,12H2,1-2H3
InChI_3D	1S/C11H18N2O/c1-13(2)7-8-14-11-5-3-10(9-12)4-6-11/h3-6H,7-9,12H2,1-2H3
AuxInfo	1/0/N:7,8,1,2,3,4,10,11,9,5,6,12,13,14/E:(1,2)(3,4)(5,6)/rA:32nCCCCCCCCCCCNNOHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;;s5;;s10;s9;s7s8s10;s6s11;s1;s2;s3;s4;s7;s7;s7;s8;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;2.5981,5.5104,0;3.4641,4.0104,0;0,-1,0;1.7321,4.0104,0;.866,3.5104,0;0,-2,0;2.5981,4.5104,0;0,3.0104,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;2.0981,5.5104,0;3.0981,5.5104,0;2.5981,6.0104,0;3.7141,4.4434,0;3.2141,3.5774,0;3.8971,3.7604,0;.5,-1,0;-.5,-1,0;1.4821,4.4434,0;1.9821,3.5774,0;.616,3.9434,0;1.116,3.0774,0;.433,-2.25,0;-.433,-2.25,0;
Duplicates	ChEBI194737_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194500-0000194749/ChEBI194737_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194500-0000194749/ChEBI194737_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194500-0000194749/ChEBI194737_p0.sdf