CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL102538_t0 (2682)

Formula C₁₄H₁₄N₂O

MW 226.28

InChIKey LODNSVZOBFYPFE-YAQRNVERNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 31

Number_Heavy_Atoms 17

Number_Rings 3

Number_Bonds 33

Rotat_Bonds 2

Unbranched_Chain 2

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 1.92

logP 2.7962

PSA 37.91

MR 67.3167

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 33.10231

PM7_Total_Energy_ev -2574.9968

PM7_Electronic_Energy_ev -16818.11994

PM7_Dipole_Debye 3.13125

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.346

PM7_LUMO_Energy_ev 0.019

PM7_COSMO_Area_square_ang 255.58

PM7_COSMO_Volue_cubic_ang 272.39

PM7_Electron_Affinity_ev -0.019

PM7_Ionization_Energy_ev 8.346

PM7_Energy_Gap_ev 8.365

PM7_Global_Hardness_ev 4.1825

PM7_Global_Softness_ev 0.2390914524805738

PM7_Chemical_Potential_ev -4.1635

PM7_Electronigativity_ev 4.1635

PM7_Back_Donation_Energy_ev -1.045625

PM7_Electrophilicity_ev 2.0722931560071727

OPENEYE_Name 4-(7-methoxy-3,4-dihydronaphthalen-1-yl)-1~{H}-imidazole

SMILES c1cc(cc2c1CCC=C2c3c[nH]cn3)OC

Canonical_SMILES COc1ccc2c(c1)C(=CCC2)c1c[nH]cn1

InChI 1/C14H14N2O/c1-17-11-6-5-10-3-2-4-12(13(10)7-11)14-8-15-9-16-14/h4-9H,2-3H2,1H3,(H,15,16)/f/h15H

InChI_3D 1S/C14H14N2O/c1-17-11-6-5-10-3-2-4-12(13(10)7-11)14-8-15-9-16-14/h4-9H,2-3H2,1H3,(H,15,16)

AuxInfo 1/1/N:14,13,12,10,1,2,3,4,5,7,8,11,6,9,16,15,17/F:m/rA:31nCCCCCCCCCCCCCCNNOHHHHHHHHHHHHHH/rB:d1;;;;s3;s1d6;s2d3;d4;;s6s9d10;s7;s10s12;;d5s9;s4s5;s8s14;s1;s2;s3;s4;s5;s10;s12;s12;s13;s13;s14;s14;s14;s16;/rC:-.064,-4.4088,0;.9365,-4.5093,0;1.1201,-2.7831,0;;1.6196,0,0;.1245,-2.6737,0;-.4666,-3.4874,0;1.5286,-3.6964,0;.3065,-.9519,0;-1.2814,-1.6524,0;-.2824,-1.7601,0;-1.4644,-3.3874,0;-1.8725,-2.466,0;3.1107,-2.9916,0;1.3079,-.9519,0;.8072,.5907,0;2.5231,-3.8007,0;-.3584,-4.813,0;1.1406,-4.9658,0;1.4146,-2.379,0;-.4756,.1543,0;2.0953,.1539,0;-1.4842,-1.1953,0;-1.4283,-3.8861,0;-1.9495,-3.5085,0;-2.2874,-2.7451,0;-2.2196,-2.1062,0;2.7062,-2.6978,0;3.5153,-3.2854,0;3.4045,-2.587,0;.8064,1.0907,0;

Duplicates CHEMBL102538_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102500-0000102749/CHEMBL102538_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102500-0000102749/CHEMBL102538_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102500-0000102749/CHEMBL102538_t0.sdf

Formula	C₁₄H₁₄N₂O
MW	226.28
InChIKey	LODNSVZOBFYPFE-YAQRNVERNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	31
Number_Heavy_Atoms	17
Number_Rings	3
Number_Bonds	33
Rotat_Bonds	2
Unbranched_Chain	2
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	1.92
logP	2.7962
PSA	37.91
MR	67.3167
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	33.10231
PM7_Total_Energy_ev	-2574.9968
PM7_Electronic_Energy_ev	-16818.11994
PM7_Dipole_Debye	3.13125
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.346
PM7_LUMO_Energy_ev	0.019
PM7_COSMO_Area_square_ang	255.58
PM7_COSMO_Volue_cubic_ang	272.39
PM7_Electron_Affinity_ev	-0.019
PM7_Ionization_Energy_ev	8.346
PM7_Energy_Gap_ev	8.365
PM7_Global_Hardness_ev	4.1825
PM7_Global_Softness_ev	0.2390914524805738
PM7_Chemical_Potential_ev	-4.1635
PM7_Electronigativity_ev	4.1635
PM7_Back_Donation_Energy_ev	-1.045625
PM7_Electrophilicity_ev	2.0722931560071727
OPENEYE_Name	4-(7-methoxy-3,4-dihydronaphthalen-1-yl)-1~{H}-imidazole
SMILES	c1cc(cc2c1CCC=C2c3c[nH]cn3)OC
Canonical_SMILES	COc1ccc2c(c1)C(=CCC2)c1c[nH]cn1
InChI	1/C14H14N2O/c1-17-11-6-5-10-3-2-4-12(13(10)7-11)14-8-15-9-16-14/h4-9H,2-3H2,1H3,(H,15,16)/f/h15H
InChI_3D	1S/C14H14N2O/c1-17-11-6-5-10-3-2-4-12(13(10)7-11)14-8-15-9-16-14/h4-9H,2-3H2,1H3,(H,15,16)
AuxInfo	1/1/N:14,13,12,10,1,2,3,4,5,7,8,11,6,9,16,15,17/F:m/rA:31nCCCCCCCCCCCCCCNNOHHHHHHHHHHHHHH/rB:d1;;;;s3;s1d6;s2d3;d4;;s6s9d10;s7;s10s12;;d5s9;s4s5;s8s14;s1;s2;s3;s4;s5;s10;s12;s12;s13;s13;s14;s14;s14;s16;/rC:-.064,-4.4088,0;.9365,-4.5093,0;1.1201,-2.7831,0;;1.6196,0,0;.1245,-2.6737,0;-.4666,-3.4874,0;1.5286,-3.6964,0;.3065,-.9519,0;-1.2814,-1.6524,0;-.2824,-1.7601,0;-1.4644,-3.3874,0;-1.8725,-2.466,0;3.1107,-2.9916,0;1.3079,-.9519,0;.8072,.5907,0;2.5231,-3.8007,0;-.3584,-4.813,0;1.1406,-4.9658,0;1.4146,-2.379,0;-.4756,.1543,0;2.0953,.1539,0;-1.4842,-1.1953,0;-1.4283,-3.8861,0;-1.9495,-3.5085,0;-2.2874,-2.7451,0;-2.2196,-2.1062,0;2.7062,-2.6978,0;3.5153,-3.2854,0;3.4045,-2.587,0;.8064,1.0907,0;
Duplicates	CHEMBL102538_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102500-0000102749/CHEMBL102538_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102500-0000102749/CHEMBL102538_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102500-0000102749/CHEMBL102538_t0.sdf