CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI194731_p0 (107907)

Formula C₁₂H₁₆N₂O

MW 204.27

InChIKey XYCJVOUBTBJYTL-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 31

Number_Heavy_Atoms 15

Number_Rings 1

Number_Bonds 31

Rotat_Bonds 5

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 3

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 2.08

logP 1.88878

PSA 36.26

MR 59.773

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 11.03339

PM7_Total_Energy_ev -2356.50476

PM7_Electronic_Energy_ev -13899.00164

PM7_Dipole_Debye 6.12215

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.022

PM7_LUMO_Energy_ev -0.571

PM7_COSMO_Area_square_ang 266.33

PM7_COSMO_Volue_cubic_ang 273.51

PM7_Electron_Affinity_ev 0.571

PM7_Ionization_Energy_ev 9.022

PM7_Energy_Gap_ev 8.451

PM7_Global_Hardness_ev 4.2255

PM7_Global_Softness_ev 0.23665838362323985

PM7_Chemical_Potential_ev -4.7965

PM7_Electronigativity_ev 4.7965

PM7_Back_Donation_Energy_ev -1.056375

PM7_Electrophilicity_ev 2.7223301680274523

OPENEYE_Name 4-[3-(dimethylamino)propoxy]benzonitrile

SMILES C(#N)c1ccc(cc1)OCCCN(C)C

Canonical_SMILES CN(CCCOc1ccc(cc1)C#N)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

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

AuxInfo 1/0/N:8,9,10,2,3,4,5,11,12,1,6,7,13,14,15/E:(1,2)(4,5)(6,7)/rA:31nCCCCCCCCCCCCNNOHHHHHHHHHHHHHHHH/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;/rC:0,-1,0;-.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;1.7321,4.0104,0;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;2.9641,6.0104,0;3.9641,6.0104,0;3.4641,6.5104,0;4.5801,4.9434,0;4.0801,4.0774,0;4.7631,4.2604,0;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;

Duplicates ChEBI194731_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194500-0000194749/ChEBI194731_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194500-0000194749/ChEBI194731_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194500-0000194749/ChEBI194731_p0.sdf

Formula	C₁₂H₁₆N₂O
MW	204.27
InChIKey	XYCJVOUBTBJYTL-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	31
Number_Heavy_Atoms	15
Number_Rings	1
Number_Bonds	31
Rotat_Bonds	5
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	3
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	2.08
logP	1.88878
PSA	36.26
MR	59.773
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	11.03339
PM7_Total_Energy_ev	-2356.50476
PM7_Electronic_Energy_ev	-13899.00164
PM7_Dipole_Debye	6.12215
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.022
PM7_LUMO_Energy_ev	-0.571
PM7_COSMO_Area_square_ang	266.33
PM7_COSMO_Volue_cubic_ang	273.51
PM7_Electron_Affinity_ev	0.571
PM7_Ionization_Energy_ev	9.022
PM7_Energy_Gap_ev	8.451
PM7_Global_Hardness_ev	4.2255
PM7_Global_Softness_ev	0.23665838362323985
PM7_Chemical_Potential_ev	-4.7965
PM7_Electronigativity_ev	4.7965
PM7_Back_Donation_Energy_ev	-1.056375
PM7_Electrophilicity_ev	2.7223301680274523
OPENEYE_Name	4-[3-(dimethylamino)propoxy]benzonitrile
SMILES	C(#N)c1ccc(cc1)OCCCN(C)C
Canonical_SMILES	CN(CCCOc1ccc(cc1)C#N)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
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
AuxInfo	1/0/N:8,9,10,2,3,4,5,11,12,1,6,7,13,14,15/E:(1,2)(4,5)(6,7)/rA:31nCCCCCCCCCCCCNNOHHHHHHHHHHHHHHHH/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;/rC:0,-1,0;-.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;1.7321,4.0104,0;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;2.9641,6.0104,0;3.9641,6.0104,0;3.4641,6.5104,0;4.5801,4.9434,0;4.0801,4.0774,0;4.7631,4.2604,0;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;
Duplicates	ChEBI194731_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194500-0000194749/ChEBI194731_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194500-0000194749/ChEBI194731_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194500-0000194749/ChEBI194731_p0.sdf