CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI194737_p7 (107916)

Formula C₁₁H₂₀N₂O

MW 196.29

InChIKey OBHPRQNPNGQGCK-CVGHQPTPNA-P

Entry_Date 2023-11-01

Net_Charge 2

Number_Atoms 34

Number_Heavy_Atoms 14

Number_Rings 1

Number_Bonds 34

Rotat_Bonds 5

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 3

HB_Donor 2

HB_Acceptor 0

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 1.1

logP -1.0482

PSA 41.31

MR 60.4398

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 324.17388

PM7_Total_Energy_ev -2273.12286

PM7_Electronic_Energy_ev -14137.684

PM7_Dipole_Debye 4.93815

PM7_Point_Group C1

PM7_HOMO_Energy_ev -15.219

PM7_LUMO_Energy_ev -6.302

PM7_COSMO_Area_square_ang 260.9

PM7_COSMO_Volue_cubic_ang 267.56

PM7_Electron_Affinity_ev 6.302

PM7_Ionization_Energy_ev 15.219

PM7_Energy_Gap_ev 8.917

PM7_Global_Hardness_ev 4.4585

PM7_Global_Softness_ev 0.224290680722216

PM7_Chemical_Potential_ev -10.7605

PM7_Electronigativity_ev 10.7605

PM7_Back_Donation_Energy_ev -1.114625

PM7_Electrophilicity_ev 12.985125070090838

OPENEYE_Name 2-[4-(azaniumylmethyl)phenoxy]ethyl-dimethyl-ammonium

SMILES c1cc(ccc1C[NH3+])OCC[NH+](C)C

Canonical_SMILES [NH3+]Cc1ccc(cc1)OCC[NH+](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/p+2/fC11H20N2O/h12-13H/q+2

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/p+2

AuxInfo 1/1/N:7,8,1,2,3,4,10,11,9,5,6,12,13,14/E:(1,2)(3,4)(5,6)/F:m/E:m/rA:34nCCCCCCCCCCCN+N+OHHHHHHHHHHHHHHHHHHHH/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;s12;s13;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;-3.0981,3.6444,0;-3.4641,5.0104,0;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;-2.6651,3.3944,0;-3.5311,3.8944,0;-3.3481,3.2114,0;-3.7141,4.5774,0;-3.2141,5.4434,0;-3.8971,5.2604,0;-.5,-1,0;.5,-1,0;-1.9821,3.5774,0;-1.4821,4.4434,0;-.616,3.9434,0;-1.116,3.0774,0;.5,-2,0;-.5,-2,0;0,-2.5,0;-2.3481,4.9434,0;

Duplicates ChEBI194737_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194500-0000194749/ChEBI194737_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194500-0000194749/ChEBI194737_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194500-0000194749/ChEBI194737_p7.sdf

Formula	C₁₁H₂₀N₂O
MW	196.29
InChIKey	OBHPRQNPNGQGCK-CVGHQPTPNA-P
Entry_Date	2023-11-01
Net_Charge	2
Number_Atoms	34
Number_Heavy_Atoms	14
Number_Rings	1
Number_Bonds	34
Rotat_Bonds	5
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	3
HB_Donor	2
HB_Acceptor	0
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	1.1
logP	-1.0482
PSA	41.31
MR	60.4398
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	324.17388
PM7_Total_Energy_ev	-2273.12286
PM7_Electronic_Energy_ev	-14137.684
PM7_Dipole_Debye	4.93815
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-15.219
PM7_LUMO_Energy_ev	-6.302
PM7_COSMO_Area_square_ang	260.9
PM7_COSMO_Volue_cubic_ang	267.56
PM7_Electron_Affinity_ev	6.302
PM7_Ionization_Energy_ev	15.219
PM7_Energy_Gap_ev	8.917
PM7_Global_Hardness_ev	4.4585
PM7_Global_Softness_ev	0.224290680722216
PM7_Chemical_Potential_ev	-10.7605
PM7_Electronigativity_ev	10.7605
PM7_Back_Donation_Energy_ev	-1.114625
PM7_Electrophilicity_ev	12.985125070090838
OPENEYE_Name	2-[4-(azaniumylmethyl)phenoxy]ethyl-dimethyl-ammonium
SMILES	c1cc(ccc1C[NH3+])OCC[NH+](C)C
Canonical_SMILES	[NH3+]Cc1ccc(cc1)OCC[NH+](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/p+2/fC11H20N2O/h12-13H/q+2
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/p+2
AuxInfo	1/1/N:7,8,1,2,3,4,10,11,9,5,6,12,13,14/E:(1,2)(3,4)(5,6)/F:m/E:m/rA:34nCCCCCCCCCCCN+N+OHHHHHHHHHHHHHHHHHHHH/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;s12;s13;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;-3.0981,3.6444,0;-3.4641,5.0104,0;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;-2.6651,3.3944,0;-3.5311,3.8944,0;-3.3481,3.2114,0;-3.7141,4.5774,0;-3.2141,5.4434,0;-3.8971,5.2604,0;-.5,-1,0;.5,-1,0;-1.9821,3.5774,0;-1.4821,4.4434,0;-.616,3.9434,0;-1.116,3.0774,0;.5,-2,0;-.5,-2,0;0,-2.5,0;-2.3481,4.9434,0;
Duplicates	ChEBI194737_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194500-0000194749/ChEBI194737_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194500-0000194749/ChEBI194737_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194500-0000194749/ChEBI194737_p7.sdf