CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL103500_t0 (3606)

Formula C₁₄H₁₄N₂O

MW 226.28

InChIKey RSPLVLJXBIUYAQ-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 31.5704

PM7_Total_Energy_ev -2575.06613

PM7_Electronic_Energy_ev -16715.38918

PM7_Dipole_Debye 4.45531

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.209

PM7_LUMO_Energy_ev 0.129

PM7_COSMO_Area_square_ang 255.78

PM7_COSMO_Volue_cubic_ang 273.11

PM7_Electron_Affinity_ev -0.129

PM7_Ionization_Energy_ev 8.209

PM7_Energy_Gap_ev 8.338

PM7_Global_Hardness_ev 4.169

PM7_Global_Softness_ev 0.23986567522187574

PM7_Chemical_Potential_ev -4.04

PM7_Electronigativity_ev 4.04

PM7_Back_Donation_Energy_ev -1.04225

PM7_Electrophilicity_ev 1.9574958023506837

OPENEYE_Name 4-(6-methoxy-3,4-dihydronaphthalen-1-yl)-1~{H}-imidazole

SMILES c1cc(cc2c1C(=CCC2)c3c[nH]cn3)OC

Canonical_SMILES COc1ccc2c(c1)CCC=C2c1c[nH]cn1

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

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

AuxInfo 1/1/N:14,13,12,10,2,1,3,4,5,7,8,6,11,9,16,15,17/F:m/rA:31nCCCCCCCCCCCCCCNNOHHHHHHHHHHHHHH/rB:d1;;;;s1;s3d6;s2d3;d4;;s6s9d10;s7;s10s12;;d5s9;s4s5;s8s14;s1;s2;s3;s4;s5;s10;s12;s12;s13;s13;s14;s14;s14;s16;/rC:1.1201,-2.7831,0;1.5286,-3.6964,0;-.064,-4.4088,0;;1.6196,0,0;.1245,-2.6737,0;-.4666,-3.4874,0;.9365,-4.5093,0;.3065,-.9519,0;-1.2814,-1.6524,0;-.2824,-1.7601,0;-1.4644,-3.3874,0;-1.8725,-2.466,0;.7583,-6.2322,0;1.3079,-.9519,0;.8072,.5907,0;1.3447,-5.4222,0;1.4146,-2.379,0;2.0258,-3.7486,0;-.3584,-4.813,0;-.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;.3533,-5.939,0;1.1633,-6.5254,0;.4651,-6.6372,0;.8064,1.0907,0;

Duplicates CHEMBL103500_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103500-0000103749/CHEMBL103500_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103500-0000103749/CHEMBL103500_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103500-0000103749/CHEMBL103500_t0.sdf

Formula	C₁₄H₁₄N₂O
MW	226.28
InChIKey	RSPLVLJXBIUYAQ-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	31.5704
PM7_Total_Energy_ev	-2575.06613
PM7_Electronic_Energy_ev	-16715.38918
PM7_Dipole_Debye	4.45531
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.209
PM7_LUMO_Energy_ev	0.129
PM7_COSMO_Area_square_ang	255.78
PM7_COSMO_Volue_cubic_ang	273.11
PM7_Electron_Affinity_ev	-0.129
PM7_Ionization_Energy_ev	8.209
PM7_Energy_Gap_ev	8.338
PM7_Global_Hardness_ev	4.169
PM7_Global_Softness_ev	0.23986567522187574
PM7_Chemical_Potential_ev	-4.04
PM7_Electronigativity_ev	4.04
PM7_Back_Donation_Energy_ev	-1.04225
PM7_Electrophilicity_ev	1.9574958023506837
OPENEYE_Name	4-(6-methoxy-3,4-dihydronaphthalen-1-yl)-1~{H}-imidazole
SMILES	c1cc(cc2c1C(=CCC2)c3c[nH]cn3)OC
Canonical_SMILES	COc1ccc2c(c1)CCC=C2c1c[nH]cn1
InChI	1/C14H14N2O/c1-17-11-5-6-12-10(7-11)3-2-4-13(12)14-8-15-9-16-14/h4-9H,2-3H2,1H3,(H,15,16)/f/h15H
InChI_3D	1S/C14H14N2O/c1-17-11-5-6-12-10(7-11)3-2-4-13(12)14-8-15-9-16-14/h4-9H,2-3H2,1H3,(H,15,16)
AuxInfo	1/1/N:14,13,12,10,2,1,3,4,5,7,8,6,11,9,16,15,17/F:m/rA:31nCCCCCCCCCCCCCCNNOHHHHHHHHHHHHHH/rB:d1;;;;s1;s3d6;s2d3;d4;;s6s9d10;s7;s10s12;;d5s9;s4s5;s8s14;s1;s2;s3;s4;s5;s10;s12;s12;s13;s13;s14;s14;s14;s16;/rC:1.1201,-2.7831,0;1.5286,-3.6964,0;-.064,-4.4088,0;;1.6196,0,0;.1245,-2.6737,0;-.4666,-3.4874,0;.9365,-4.5093,0;.3065,-.9519,0;-1.2814,-1.6524,0;-.2824,-1.7601,0;-1.4644,-3.3874,0;-1.8725,-2.466,0;.7583,-6.2322,0;1.3079,-.9519,0;.8072,.5907,0;1.3447,-5.4222,0;1.4146,-2.379,0;2.0258,-3.7486,0;-.3584,-4.813,0;-.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;.3533,-5.939,0;1.1633,-6.5254,0;.4651,-6.6372,0;.8064,1.0907,0;
Duplicates	CHEMBL103500_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103500-0000103749/CHEMBL103500_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103500-0000103749/CHEMBL103500_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103500-0000103749/CHEMBL103500_t0.sdf