CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL110582_t0 (11441)

Formula C₁₃H₁₃N₃O

MW 227.27

InChIKey VHTRCEDLWZJNFZ-YAQRNVERNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 30

Number_Heavy_Atoms 17

Number_Rings 2

Number_Bonds 31

Rotat_Bonds 5

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 4

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 1.65

logP 2.29298

PSA 61.7

MR 63.8957

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 44.81792

PM7_Total_Energy_ev -2624.71878

PM7_Electronic_Energy_ev -15552.39018

PM7_Dipole_Debye 7.47381

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.442

PM7_LUMO_Energy_ev -0.767

PM7_COSMO_Area_square_ang 276.35

PM7_COSMO_Volue_cubic_ang 281.28

PM7_Electron_Affinity_ev 0.767

PM7_Ionization_Energy_ev 9.442

PM7_Energy_Gap_ev 8.675

PM7_Global_Hardness_ev 4.3375

PM7_Global_Softness_ev 0.23054755043227665

PM7_Chemical_Potential_ev -5.1045

PM7_Electronigativity_ev 5.1045

PM7_Back_Donation_Energy_ev -1.084375

PM7_Electrophilicity_ev 3.0035642939481266

OPENEYE_Name 3-[3-(1~{H}-imidazol-4-yl)propoxy]benzonitrile

SMILES C(#N)c1cccc(c1)OCCCc2c[nH]cn2

Canonical_SMILES N#Cc1cccc(c1)OCCCc1c[nH]cn1

InChI 1/C13H13N3O/c14-8-11-3-1-5-13(7-11)17-6-2-4-12-9-15-10-16-12/h1,3,5,7,9-10H,2,4,6H2,(H,15,16)/f/h15H

InChI_3D 1S/C13H13N3O/c14-8-11-3-1-5-13(7-11)17-6-2-4-12-9-15-10-16-12/h1,3,5,7,9-10H,2,4,6H2,(H,15,16)

AuxInfo 1/1/N:2,12,3,11,4,13,5,1,6,7,8,10,9,14,16,15,17/F:m/rA:30nCCCCCCCCCCCCCNNNOHHHHHHHHHHHHH/rB:;d2;s2;;;;s1s3d5;d4s5;d6;s10;s11;s12;t1;d7s10;s6s7;s9s13;s2;s3;s4;s5;s6;s7;s11;s11;s12;s12;s13;s13;s16;/rC:-5.2296,-5.5889,0;-4.4559,-3.0562,0;-5.0424,-3.8662,0;-3.4563,-3.1626,0;-3.64,-4.8879,0;;1.6196,0,0;-4.6395,-4.7815,0;-3.0433,-4.079,0;.3065,-.9519,0;-.2824,-1.7601,0;-.8712,-2.5684,0;-1.4601,-3.3766,0;-5.8196,-6.3962,0;1.3079,-.9519,0;.8072,.5907,0;-2.0489,-4.1848,0;-4.6593,-2.5995,0;-5.5396,-3.8133,0;-3.1631,-2.7576,0;-3.4386,-5.3455,0;-.4756,.1543,0;2.0953,.1539,0;.1218,-2.0546,0;-.6865,-1.4657,0;-.4671,-2.8628,0;-1.2753,-2.2739,0;-1.056,-3.671,0;-1.8642,-3.0822,0;.8064,1.0907,0;

Duplicates CHEMBL110582_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110500-0000110749/CHEMBL110582_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110500-0000110749/CHEMBL110582_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110500-0000110749/CHEMBL110582_t0.sdf

Formula	C₁₃H₁₃N₃O
MW	227.27
InChIKey	VHTRCEDLWZJNFZ-YAQRNVERNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	30
Number_Heavy_Atoms	17
Number_Rings	2
Number_Bonds	31
Rotat_Bonds	5
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	4
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	1.65
logP	2.29298
PSA	61.7
MR	63.8957
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	44.81792
PM7_Total_Energy_ev	-2624.71878
PM7_Electronic_Energy_ev	-15552.39018
PM7_Dipole_Debye	7.47381
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.442
PM7_LUMO_Energy_ev	-0.767
PM7_COSMO_Area_square_ang	276.35
PM7_COSMO_Volue_cubic_ang	281.28
PM7_Electron_Affinity_ev	0.767
PM7_Ionization_Energy_ev	9.442
PM7_Energy_Gap_ev	8.675
PM7_Global_Hardness_ev	4.3375
PM7_Global_Softness_ev	0.23054755043227665
PM7_Chemical_Potential_ev	-5.1045
PM7_Electronigativity_ev	5.1045
PM7_Back_Donation_Energy_ev	-1.084375
PM7_Electrophilicity_ev	3.0035642939481266
OPENEYE_Name	3-[3-(1~{H}-imidazol-4-yl)propoxy]benzonitrile
SMILES	C(#N)c1cccc(c1)OCCCc2c[nH]cn2
Canonical_SMILES	N#Cc1cccc(c1)OCCCc1c[nH]cn1
InChI	1/C13H13N3O/c14-8-11-3-1-5-13(7-11)17-6-2-4-12-9-15-10-16-12/h1,3,5,7,9-10H,2,4,6H2,(H,15,16)/f/h15H
InChI_3D	1S/C13H13N3O/c14-8-11-3-1-5-13(7-11)17-6-2-4-12-9-15-10-16-12/h1,3,5,7,9-10H,2,4,6H2,(H,15,16)
AuxInfo	1/1/N:2,12,3,11,4,13,5,1,6,7,8,10,9,14,16,15,17/F:m/rA:30nCCCCCCCCCCCCCNNNOHHHHHHHHHHHHH/rB:;d2;s2;;;;s1s3d5;d4s5;d6;s10;s11;s12;t1;d7s10;s6s7;s9s13;s2;s3;s4;s5;s6;s7;s11;s11;s12;s12;s13;s13;s16;/rC:-5.2296,-5.5889,0;-4.4559,-3.0562,0;-5.0424,-3.8662,0;-3.4563,-3.1626,0;-3.64,-4.8879,0;;1.6196,0,0;-4.6395,-4.7815,0;-3.0433,-4.079,0;.3065,-.9519,0;-.2824,-1.7601,0;-.8712,-2.5684,0;-1.4601,-3.3766,0;-5.8196,-6.3962,0;1.3079,-.9519,0;.8072,.5907,0;-2.0489,-4.1848,0;-4.6593,-2.5995,0;-5.5396,-3.8133,0;-3.1631,-2.7576,0;-3.4386,-5.3455,0;-.4756,.1543,0;2.0953,.1539,0;.1218,-2.0546,0;-.6865,-1.4657,0;-.4671,-2.8628,0;-1.2753,-2.2739,0;-1.056,-3.671,0;-1.8642,-3.0822,0;.8064,1.0907,0;
Duplicates	CHEMBL110582_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110500-0000110749/CHEMBL110582_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110500-0000110749/CHEMBL110582_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110500-0000110749/CHEMBL110582_t0.sdf