CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI194717_p7 (107893)

Formula C₁₂H₂₀NO₂

MW 210.3

InChIKey KEQGOXOOPXJVFM-YLKODNCQNA-O

Entry_Date 2023-11-01

Net_Charge 1

Number_Atoms 35

Number_Heavy_Atoms 15

Number_Rings 1

Number_Bonds 35

Rotat_Bonds 7

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 3

HB_Donor 2

HB_Acceptor 1

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 1.48

logP 0.0923

PSA 33.9

MR 62.4435

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 77.25323

PM7_Total_Energy_ev -2513.80777

PM7_Electronic_Energy_ev -16391.06697

PM7_Dipole_Debye 14.93412

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.01

PM7_LUMO_Energy_ev -3.982

PM7_COSMO_Area_square_ang 259.2

PM7_COSMO_Volue_cubic_ang 286.71

PM7_Electron_Affinity_ev 3.982

PM7_Ionization_Energy_ev 12.01

PM7_Energy_Gap_ev 8.028

PM7_Global_Hardness_ev 4.014

PM7_Global_Softness_ev 0.2491280518186348

PM7_Chemical_Potential_ev -7.996

PM7_Electronigativity_ev 7.996

PM7_Back_Donation_Energy_ev -1.0035

PM7_Electrophilicity_ev 7.964127553562531

OPENEYE_Name 3-[2-(hydroxymethyl)phenoxy]propyl-dimethyl-ammonium

SMILES c1ccc(c(c1)CO)OCCC[NH+](C)C

Canonical_SMILES OCc1ccccc1OCCC[NH+](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/p+1/fC12H20NO2/h13H/q+1

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/p+1

AuxInfo 1/1/N:7,8,1,2,10,3,4,11,12,9,5,6,13,14,15/E:(1,2)/F:m/E:m/rA:35nCCCCCCCCCCCCN+OOHHHHHHHHHHHHHHHHHHHH/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;s13;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;-3.9641,4.1444,0;-4.3301,5.5104,0;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;-3.5311,3.8944,0;-4.3971,4.3944,0;-4.2141,3.7114,0;-4.5801,5.0774,0;-4.0801,5.9434,0;-4.7631,5.7604,0;1.4863,2.4339,0;1.9837,1.5664,0;-1.4821,4.4434,0;-1.9821,3.5774,0;-2.3481,4.9434,0;-2.8481,4.0774,0;-.616,3.9434,0;-1.116,3.0774,0;2.604,2.9976,0;-3.2141,5.4434,0;

Duplicates ChEBI194717_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194500-0000194749/ChEBI194717_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194500-0000194749/ChEBI194717_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194500-0000194749/ChEBI194717_p7.sdf

Formula	C₁₂H₂₀NO₂
MW	210.3
InChIKey	KEQGOXOOPXJVFM-YLKODNCQNA-O
Entry_Date	2023-11-01
Net_Charge	1
Number_Atoms	35
Number_Heavy_Atoms	15
Number_Rings	1
Number_Bonds	35
Rotat_Bonds	7
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	3
HB_Donor	2
HB_Acceptor	1
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	1.48
logP	0.0923
PSA	33.9
MR	62.4435
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	77.25323
PM7_Total_Energy_ev	-2513.80777
PM7_Electronic_Energy_ev	-16391.06697
PM7_Dipole_Debye	14.93412
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.01
PM7_LUMO_Energy_ev	-3.982
PM7_COSMO_Area_square_ang	259.2
PM7_COSMO_Volue_cubic_ang	286.71
PM7_Electron_Affinity_ev	3.982
PM7_Ionization_Energy_ev	12.01
PM7_Energy_Gap_ev	8.028
PM7_Global_Hardness_ev	4.014
PM7_Global_Softness_ev	0.2491280518186348
PM7_Chemical_Potential_ev	-7.996
PM7_Electronigativity_ev	7.996
PM7_Back_Donation_Energy_ev	-1.0035
PM7_Electrophilicity_ev	7.964127553562531
OPENEYE_Name	3-[2-(hydroxymethyl)phenoxy]propyl-dimethyl-ammonium
SMILES	c1ccc(c(c1)CO)OCCC[NH+](C)C
Canonical_SMILES	OCc1ccccc1OCCC[NH+](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/p+1/fC12H20NO2/h13H/q+1
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/p+1
AuxInfo	1/1/N:7,8,1,2,10,3,4,11,12,9,5,6,13,14,15/E:(1,2)/F:m/E:m/rA:35nCCCCCCCCCCCCN+OOHHHHHHHHHHHHHHHHHHHH/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;s13;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;-3.9641,4.1444,0;-4.3301,5.5104,0;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;-3.5311,3.8944,0;-4.3971,4.3944,0;-4.2141,3.7114,0;-4.5801,5.0774,0;-4.0801,5.9434,0;-4.7631,5.7604,0;1.4863,2.4339,0;1.9837,1.5664,0;-1.4821,4.4434,0;-1.9821,3.5774,0;-2.3481,4.9434,0;-2.8481,4.0774,0;-.616,3.9434,0;-1.116,3.0774,0;2.604,2.9976,0;-3.2141,5.4434,0;
Duplicates	ChEBI194717_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194500-0000194749/ChEBI194717_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194500-0000194749/ChEBI194717_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194500-0000194749/ChEBI194717_p7.sdf