CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI195068 (108262)

Formula C₁₀H₁₁NO

MW 161.2

InChIKey VYOPNUZYNSNYRA-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 23

Number_Heavy_Atoms 12

Number_Rings 1

Number_Bonds 23

Rotat_Bonds 3

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 2

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 2.48

logP 2.34708

PSA 33.02

MR 47.263

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 1.91175

PM7_Total_Energy_ev -1857.52362

PM7_Electronic_Energy_ev -9655.12273

PM7_Dipole_Debye 5.75568

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -9.507

PM7_LUMO_Energy_ev -0.563

PM7_COSMO_Area_square_ang 213.98

PM7_COSMO_Volue_cubic_ang 211.21

PM7_Electron_Affinity_ev 0.563

PM7_Ionization_Energy_ev 9.507

PM7_Energy_Gap_ev 8.944

PM7_Global_Hardness_ev 4.472

PM7_Global_Softness_ev 0.22361359570661896

PM7_Chemical_Potential_ev -5.035

PM7_Electronigativity_ev 5.035

PM7_Back_Donation_Energy_ev -1.118

PM7_Electrophilicity_ev 2.8344392889087655

OPENEYE_Name 4-propoxybenzonitrile

SMILES C(#N)c1ccc(cc1)OCCC

Canonical_SMILES CCCOc1ccc(cc1)C#N

InChI 1/C10H11NO/c1-2-7-12-10-5-3-9(8-11)4-6-10/h3-6H,2,7H2,1H3

InChI_3D 1S/C10H11NO/c1-2-7-12-10-5-3-9(8-11)4-6-10/h3-6H,2,7H2,1H3

AuxInfo 1/0/N:8,9,2,3,4,5,10,1,6,7,11,12/E:(3,4)(5,6)/rA:23nCCCCCCCCCCNOHHHHHHHHHHH/rB:;;d2;s3;s1s2d3;s4d5;;s8;s9;t1;s7s10;s2;s3;s4;s5;s8;s8;s8;s9;s9;s10;s10;/rC:0,-1,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;-2.5981,4.5104,0;-1.7321,4.0104,0;-.866,3.5104,0;0,-2,0;0,3.0104,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-2.8481,4.0774,0;-2.3481,4.9434,0;-3.0311,4.7604,0;-1.4821,4.4434,0;-1.9821,3.5774,0;-.616,3.9434,0;-1.116,3.0774,0;

Duplicates ChEBI195068

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195000-0000195249/ChEBI195068.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195000-0000195249/ChEBI195068.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195000-0000195249/ChEBI195068.sdf

Formula	C₁₀H₁₁NO
MW	161.2
InChIKey	VYOPNUZYNSNYRA-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	23
Number_Heavy_Atoms	12
Number_Rings	1
Number_Bonds	23
Rotat_Bonds	3
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	2
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	2.48
logP	2.34708
PSA	33.02
MR	47.263
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	1.91175
PM7_Total_Energy_ev	-1857.52362
PM7_Electronic_Energy_ev	-9655.12273
PM7_Dipole_Debye	5.75568
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-9.507
PM7_LUMO_Energy_ev	-0.563
PM7_COSMO_Area_square_ang	213.98
PM7_COSMO_Volue_cubic_ang	211.21
PM7_Electron_Affinity_ev	0.563
PM7_Ionization_Energy_ev	9.507
PM7_Energy_Gap_ev	8.944
PM7_Global_Hardness_ev	4.472
PM7_Global_Softness_ev	0.22361359570661896
PM7_Chemical_Potential_ev	-5.035
PM7_Electronigativity_ev	5.035
PM7_Back_Donation_Energy_ev	-1.118
PM7_Electrophilicity_ev	2.8344392889087655
OPENEYE_Name	4-propoxybenzonitrile
SMILES	C(#N)c1ccc(cc1)OCCC
Canonical_SMILES	CCCOc1ccc(cc1)C#N
InChI	1/C10H11NO/c1-2-7-12-10-5-3-9(8-11)4-6-10/h3-6H,2,7H2,1H3
InChI_3D	1S/C10H11NO/c1-2-7-12-10-5-3-9(8-11)4-6-10/h3-6H,2,7H2,1H3
AuxInfo	1/0/N:8,9,2,3,4,5,10,1,6,7,11,12/E:(3,4)(5,6)/rA:23nCCCCCCCCCCNOHHHHHHHHHHH/rB:;;d2;s3;s1s2d3;s4d5;;s8;s9;t1;s7s10;s2;s3;s4;s5;s8;s8;s8;s9;s9;s10;s10;/rC:0,-1,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;-2.5981,4.5104,0;-1.7321,4.0104,0;-.866,3.5104,0;0,-2,0;0,3.0104,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-2.8481,4.0774,0;-2.3481,4.9434,0;-3.0311,4.7604,0;-1.4821,4.4434,0;-1.9821,3.5774,0;-.616,3.9434,0;-1.116,3.0774,0;
Duplicates	ChEBI195068
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195000-0000195249/ChEBI195068.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195000-0000195249/ChEBI195068.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195000-0000195249/ChEBI195068.sdf