CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI194731_p7 (107908)

Formula C₁₂H₁₇N₂O

MW 205.28

InChIKey XYCJVOUBTBJYTL-WXBHAOOINA-O

Entry_Date 2023-11-01

Net_Charge 1

Number_Atoms 32

Number_Heavy_Atoms 15

Number_Rings 1

Number_Bonds 32

Rotat_Bonds 5

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 3

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 2.08

logP 0.47168

PSA 37.46

MR 61.0307

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 160.90351

PM7_Total_Energy_ev -2363.33066

PM7_Electronic_Energy_ev -14176.59817

PM7_Dipole_Debye 26.5106

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.758

PM7_LUMO_Energy_ev -4.437

PM7_COSMO_Area_square_ang 269.12

PM7_COSMO_Volue_cubic_ang 277.48

PM7_Electron_Affinity_ev 4.437

PM7_Ionization_Energy_ev 11.758

PM7_Energy_Gap_ev 7.321

PM7_Global_Hardness_ev 3.6605

PM7_Global_Softness_ev 0.2731867231252561

PM7_Chemical_Potential_ev -8.0975

PM7_Electronigativity_ev 8.0975

PM7_Back_Donation_Energy_ev -0.915125

PM7_Electrophilicity_ev 8.95635927468925

OPENEYE_Name 3-(4-cyanophenoxy)propyl-dimethyl-ammonium

SMILES C(#N)c1ccc(cc1)OCCC[NH+](C)C

Canonical_SMILES N#Cc1ccc(cc1)OCCC[NH+](C)C

InChI 1/C12H16N2O/c1-14(2)8-3-9-15-12-6-4-11(10-13)5-7-12/h4-7H,3,8-9H2,1-2H3/p+1/fC12H17N2O/h14H/q+1

InChI_3D 1S/C12H16N2O/c1-14(2)8-3-9-15-12-6-4-11(10-13)5-7-12/h4-7H,3,8-9H2,1-2H3/p+1

AuxInfo 1/1/N:8,9,10,2,3,4,5,11,12,1,6,7,13,14,15/E:(1,2)(4,5)(6,7)/F:m/E:m/rA:32nCCCCCCCCCCCCNN+OHHHHHHHHHHHHHHHHH/rB:;;d2;s3;s1s2d3;s4d5;;;;s10;s10;t1;s8s9s11;s7s12;s2;s3;s4;s5;s8;s8;s8;s9;s9;s9;s10;s10;s11;s11;s12;s12;s14;/rC:0,-1,0;-.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;-1.7321,4.0104,0;-2.5981,4.5104,0;-.866,3.5104,0;0,-2,0;-3.4641,5.0104,0;0,3.0104,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;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;-1.4821,4.4434,0;-1.9821,3.5774,0;-2.3481,4.9434,0;-2.8481,4.0774,0;-.616,3.9434,0;-1.116,3.0774,0;-3.2141,5.4434,0;

Duplicates ChEBI194731_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194500-0000194749/ChEBI194731_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194500-0000194749/ChEBI194731_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194500-0000194749/ChEBI194731_p7.sdf

Formula	C₁₂H₁₇N₂O
MW	205.28
InChIKey	XYCJVOUBTBJYTL-WXBHAOOINA-O
Entry_Date	2023-11-01
Net_Charge	1
Number_Atoms	32
Number_Heavy_Atoms	15
Number_Rings	1
Number_Bonds	32
Rotat_Bonds	5
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	3
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	2.08
logP	0.47168
PSA	37.46
MR	61.0307
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	160.90351
PM7_Total_Energy_ev	-2363.33066
PM7_Electronic_Energy_ev	-14176.59817
PM7_Dipole_Debye	26.5106
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.758
PM7_LUMO_Energy_ev	-4.437
PM7_COSMO_Area_square_ang	269.12
PM7_COSMO_Volue_cubic_ang	277.48
PM7_Electron_Affinity_ev	4.437
PM7_Ionization_Energy_ev	11.758
PM7_Energy_Gap_ev	7.321
PM7_Global_Hardness_ev	3.6605
PM7_Global_Softness_ev	0.2731867231252561
PM7_Chemical_Potential_ev	-8.0975
PM7_Electronigativity_ev	8.0975
PM7_Back_Donation_Energy_ev	-0.915125
PM7_Electrophilicity_ev	8.95635927468925
OPENEYE_Name	3-(4-cyanophenoxy)propyl-dimethyl-ammonium
SMILES	C(#N)c1ccc(cc1)OCCC[NH+](C)C
Canonical_SMILES	N#Cc1ccc(cc1)OCCC[NH+](C)C
InChI	1/C12H16N2O/c1-14(2)8-3-9-15-12-6-4-11(10-13)5-7-12/h4-7H,3,8-9H2,1-2H3/p+1/fC12H17N2O/h14H/q+1
InChI_3D	1S/C12H16N2O/c1-14(2)8-3-9-15-12-6-4-11(10-13)5-7-12/h4-7H,3,8-9H2,1-2H3/p+1
AuxInfo	1/1/N:8,9,10,2,3,4,5,11,12,1,6,7,13,14,15/E:(1,2)(4,5)(6,7)/F:m/E:m/rA:32nCCCCCCCCCCCCNN+OHHHHHHHHHHHHHHHHH/rB:;;d2;s3;s1s2d3;s4d5;;;;s10;s10;t1;s8s9s11;s7s12;s2;s3;s4;s5;s8;s8;s8;s9;s9;s9;s10;s10;s11;s11;s12;s12;s14;/rC:0,-1,0;-.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;-1.7321,4.0104,0;-2.5981,4.5104,0;-.866,3.5104,0;0,-2,0;-3.4641,5.0104,0;0,3.0104,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;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;-1.4821,4.4434,0;-1.9821,3.5774,0;-2.3481,4.9434,0;-2.8481,4.0774,0;-.616,3.9434,0;-1.116,3.0774,0;-3.2141,5.4434,0;
Duplicates	ChEBI194731_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194500-0000194749/ChEBI194731_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194500-0000194749/ChEBI194731_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194500-0000194749/ChEBI194731_p7.sdf