CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL106667 (7058)

Formula C₁₀H₁₂N₂O

MW 176.22

InChIKey GNKTXQNCPYJMAN-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 25

Number_Heavy_Atoms 13

Number_Rings 1

Number_Bonds 25

Rotat_Bonds 3

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 3

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 1.7

logP 2.51048

PSA 59.04

MR 51.6674

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 4.11242

PM7_Total_Energy_ev -2057.29796

PM7_Electronic_Energy_ev -11313.18389

PM7_Dipole_Debye 6.37284

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -8.424

PM7_LUMO_Energy_ev -0.507

PM7_COSMO_Area_square_ang 226

PM7_COSMO_Volue_cubic_ang 225.54

PM7_Electron_Affinity_ev 0.507

PM7_Ionization_Energy_ev 8.424

PM7_Energy_Gap_ev 7.917

PM7_Global_Hardness_ev 3.9585

PM7_Global_Softness_ev 0.2526209422761147

PM7_Chemical_Potential_ev -4.4655

PM7_Electronigativity_ev 4.4655

PM7_Back_Donation_Energy_ev -0.989625

PM7_Electrophilicity_ev 2.5187179802955666

OPENEYE_Name 3-amino-4-propoxy-benzonitrile

SMILES C(#N)c1ccc(c(c1)N)OCCC

Canonical_SMILES CCCOc1ccc(cc1N)C#N

InChI 1/C10H12N2O/c1-2-5-13-10-4-3-8(7-11)6-9(10)12/h3-4,6H,2,5,12H2,1H3

InChI_3D 1S/C10H12N2O/c1-2-5-13-10-4-3-8(7-11)6-9(10)12/h3-4,6H,2,5,12H2,1H3

AuxInfo 1/0/N:8,9,2,3,10,4,1,5,6,7,11,12,13/rA:25nCCCCCCCCCCNNOHHHHHHHHHHHH/rB:;d2;;s1s2d4;s4;s3d6;;s8;s9;t1;s6;s7s10;s2;s3;s4;s8;s8;s8;s9;s9;s10;s10;s12;s12;/rC:0,-1,0;-.8675,.4975,0;-.8675,1.5027,0;.8675,.4975,0;;.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;1.735,2.0001,0;0,3.0104,0;-1.3001,.2469,0;-1.3012,1.7514,0;1.3001,.2469,0;-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;1.7365,2.5001,0;2.1673,1.7489,0;

Duplicates CHEMBL106667

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106500-0000106749/CHEMBL106667.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106500-0000106749/CHEMBL106667.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106500-0000106749/CHEMBL106667.sdf

Formula	C₁₀H₁₂N₂O
MW	176.22
InChIKey	GNKTXQNCPYJMAN-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	25
Number_Heavy_Atoms	13
Number_Rings	1
Number_Bonds	25
Rotat_Bonds	3
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	3
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	1.7
logP	2.51048
PSA	59.04
MR	51.6674
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	4.11242
PM7_Total_Energy_ev	-2057.29796
PM7_Electronic_Energy_ev	-11313.18389
PM7_Dipole_Debye	6.37284
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-8.424
PM7_LUMO_Energy_ev	-0.507
PM7_COSMO_Area_square_ang	226
PM7_COSMO_Volue_cubic_ang	225.54
PM7_Electron_Affinity_ev	0.507
PM7_Ionization_Energy_ev	8.424
PM7_Energy_Gap_ev	7.917
PM7_Global_Hardness_ev	3.9585
PM7_Global_Softness_ev	0.2526209422761147
PM7_Chemical_Potential_ev	-4.4655
PM7_Electronigativity_ev	4.4655
PM7_Back_Donation_Energy_ev	-0.989625
PM7_Electrophilicity_ev	2.5187179802955666
OPENEYE_Name	3-amino-4-propoxy-benzonitrile
SMILES	C(#N)c1ccc(c(c1)N)OCCC
Canonical_SMILES	CCCOc1ccc(cc1N)C#N
InChI	1/C10H12N2O/c1-2-5-13-10-4-3-8(7-11)6-9(10)12/h3-4,6H,2,5,12H2,1H3
InChI_3D	1S/C10H12N2O/c1-2-5-13-10-4-3-8(7-11)6-9(10)12/h3-4,6H,2,5,12H2,1H3
AuxInfo	1/0/N:8,9,2,3,10,4,1,5,6,7,11,12,13/rA:25nCCCCCCCCCCNNOHHHHHHHHHHHH/rB:;d2;;s1s2d4;s4;s3d6;;s8;s9;t1;s6;s7s10;s2;s3;s4;s8;s8;s8;s9;s9;s10;s10;s12;s12;/rC:0,-1,0;-.8675,.4975,0;-.8675,1.5027,0;.8675,.4975,0;;.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;1.735,2.0001,0;0,3.0104,0;-1.3001,.2469,0;-1.3012,1.7514,0;1.3001,.2469,0;-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;1.7365,2.5001,0;2.1673,1.7489,0;
Duplicates	CHEMBL106667
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106500-0000106749/CHEMBL106667.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106500-0000106749/CHEMBL106667.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106500-0000106749/CHEMBL106667.sdf