CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI194717_p0 (107892)

Formula C₁₂H₁₉NO₂

MW 209.29

InChIKey KEQGOXOOPXJVFM-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 34

Number_Heavy_Atoms 15

Number_Rings 1

Number_Bonds 34

Rotat_Bonds 7

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 3

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 1.48

logP 1.5094

PSA 32.7

MR 61.1858

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -62.62661

PM7_Total_Energy_ev -2506.59137

PM7_Electronic_Energy_ev -15426.91074

PM7_Dipole_Debye 3.66875

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.896

PM7_LUMO_Energy_ev 0.242

PM7_COSMO_Area_square_ang 267.45

PM7_COSMO_Volue_cubic_ang 278.62

PM7_Electron_Affinity_ev -0.242

PM7_Ionization_Energy_ev 8.896

PM7_Energy_Gap_ev 9.138

PM7_Global_Hardness_ev 4.569

PM7_Global_Softness_ev 0.2188662727073758

PM7_Chemical_Potential_ev -4.327

PM7_Electronigativity_ev 4.327

PM7_Back_Donation_Energy_ev -1.14225

PM7_Electrophilicity_ev 2.0489088421974175

OPENEYE_Name [2-[3-(dimethylamino)propoxy]phenyl]methanol

SMILES c1ccc(c(c1)CO)OCCCN(C)C

Canonical_SMILES OCc1ccccc1OCCCN(C)C

InChI 1/C12H19NO2/c1-13(2)8-5-9-15-12-7-4-3-6-11(12)10-14/h3-4,6-7,14H,5,8-10H2,1-2H3

InChI_3D 1S/C12H19NO2/c1-13(2)8-5-9-15-12-7-4-3-6-11(12)10-14/h3-4,6-7,14H,5,8-10H2,1-2H3

AuxInfo 1/0/N:7,8,1,2,10,3,4,11,12,9,5,6,13,14,15/E:(1,2)/rA:34nCCCCCCCCCCCCNOOHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;s5;;s10;s10;s7s8s11;s9;s6s12;s1;s2;s3;s4;s7;s7;s7;s8;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s14;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;-3.4641,6.0104,0;-4.3301,4.5104,0;1.735,2.0001,0;-1.7321,4.0104,0;-2.5981,4.5104,0;-.866,3.5104,0;-3.4641,5.0104,0;2.6025,2.4976,0;0,3.0104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;-2.9641,6.0104,0;-3.9641,6.0104,0;-3.4641,6.5104,0;-4.0801,4.0774,0;-4.5801,4.9434,0;-4.7631,4.2604,0;1.4863,2.4339,0;1.9837,1.5664,0;-1.9821,3.5774,0;-1.4821,4.4434,0;-2.3481,4.9434,0;-2.8481,4.0774,0;-1.116,3.0774,0;-.616,3.9434,0;2.604,2.9976,0;

Duplicates ChEBI194717_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194500-0000194749/ChEBI194717_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194500-0000194749/ChEBI194717_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194500-0000194749/ChEBI194717_p0.sdf

Formula	C₁₂H₁₉NO₂
MW	209.29
InChIKey	KEQGOXOOPXJVFM-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	34
Number_Heavy_Atoms	15
Number_Rings	1
Number_Bonds	34
Rotat_Bonds	7
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	3
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	1.48
logP	1.5094
PSA	32.7
MR	61.1858
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-62.62661
PM7_Total_Energy_ev	-2506.59137
PM7_Electronic_Energy_ev	-15426.91074
PM7_Dipole_Debye	3.66875
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.896
PM7_LUMO_Energy_ev	0.242
PM7_COSMO_Area_square_ang	267.45
PM7_COSMO_Volue_cubic_ang	278.62
PM7_Electron_Affinity_ev	-0.242
PM7_Ionization_Energy_ev	8.896
PM7_Energy_Gap_ev	9.138
PM7_Global_Hardness_ev	4.569
PM7_Global_Softness_ev	0.2188662727073758
PM7_Chemical_Potential_ev	-4.327
PM7_Electronigativity_ev	4.327
PM7_Back_Donation_Energy_ev	-1.14225
PM7_Electrophilicity_ev	2.0489088421974175
OPENEYE_Name	[2-[3-(dimethylamino)propoxy]phenyl]methanol
SMILES	c1ccc(c(c1)CO)OCCCN(C)C
Canonical_SMILES	OCc1ccccc1OCCCN(C)C
InChI	1/C12H19NO2/c1-13(2)8-5-9-15-12-7-4-3-6-11(12)10-14/h3-4,6-7,14H,5,8-10H2,1-2H3
InChI_3D	1S/C12H19NO2/c1-13(2)8-5-9-15-12-7-4-3-6-11(12)10-14/h3-4,6-7,14H,5,8-10H2,1-2H3
AuxInfo	1/0/N:7,8,1,2,10,3,4,11,12,9,5,6,13,14,15/E:(1,2)/rA:34nCCCCCCCCCCCCNOOHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;s5;;s10;s10;s7s8s11;s9;s6s12;s1;s2;s3;s4;s7;s7;s7;s8;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s14;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;-3.4641,6.0104,0;-4.3301,4.5104,0;1.735,2.0001,0;-1.7321,4.0104,0;-2.5981,4.5104,0;-.866,3.5104,0;-3.4641,5.0104,0;2.6025,2.4976,0;0,3.0104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;-2.9641,6.0104,0;-3.9641,6.0104,0;-3.4641,6.5104,0;-4.0801,4.0774,0;-4.5801,4.9434,0;-4.7631,4.2604,0;1.4863,2.4339,0;1.9837,1.5664,0;-1.9821,3.5774,0;-1.4821,4.4434,0;-2.3481,4.9434,0;-2.8481,4.0774,0;-1.116,3.0774,0;-.616,3.9434,0;2.604,2.9976,0;
Duplicates	ChEBI194717_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194500-0000194749/ChEBI194717_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194500-0000194749/ChEBI194717_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194500-0000194749/ChEBI194717_p0.sdf