CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL102538_t1 (2683)

Formula C₁₄H₁₄N₂O

MW 226.28

InChIKey LODNSVZOBFYPFE-WYUMXYHSNA-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 30.06792

PM7_Total_Energy_ev -2575.12008

PM7_Electronic_Energy_ev -16863.80827

PM7_Dipole_Debye 5.96946

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.717

PM7_LUMO_Energy_ev -0.402

PM7_COSMO_Area_square_ang 256.25

PM7_COSMO_Volue_cubic_ang 275.29

PM7_Electron_Affinity_ev 0.402

PM7_Ionization_Energy_ev 8.717

PM7_Energy_Gap_ev 8.315

PM7_Global_Hardness_ev 4.1575

PM7_Global_Softness_ev 0.24052916416115455

PM7_Chemical_Potential_ev -4.5595

PM7_Electronigativity_ev 4.5595

PM7_Back_Donation_Energy_ev -1.039375

PM7_Electrophilicity_ev 2.5001852375225497

OPENEYE_Name 5-(7-methoxy-3,4-dihydronaphthalen-1-yl)-1~{H}-imidazole

SMILES c1cc(cc2c1CCC=C2c3cnc[nH]3)OC

Canonical_SMILES COc1ccc2c(c1)C(=CCC2)c1cnc[nH]1

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/h16H

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;;s5s9;s4d5;s8s14;s1;s2;s3;s4;s5;s10;s12;s12;s13;s13;s14;s14;s14;s15;/rC:-3.7075,.2302,0;-3.4922,-.752,0;-1.7943,-.3903,0;;1.3131,.9519,0;-1.9996,.5901,0;-2.9567,.8991,0;-2.5356,-1.0623,0;-.3065,.9519,0;-1.4656,2.2437,0;-1.2577,1.2606,0;-3.1717,1.8786,0;-2.4226,2.5527,0;-1.3742,-2.3472,0;.5007,1.5426,0;1.0014,0,0;-2.3258,-2.04,0;-4.1831,.3845,0;-3.8627,-1.0878,0;-1.3188,-.5447,0;-.2944,-.4041,0;1.7888,1.1058,0;-1.0941,2.5784,0;-3.6344,1.6893,0;-3.4375,2.3021,0;-2.8168,2.8604,0;-2.1884,2.9945,0;-1.2206,-1.8714,0;-1.5278,-2.823,0;-.8983,-2.5008,0;.4999,2.0426,0;

Duplicates CHEMBL102538_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102500-0000102749/CHEMBL102538_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102500-0000102749/CHEMBL102538_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102500-0000102749/CHEMBL102538_t1.sdf

Formula	C₁₄H₁₄N₂O
MW	226.28
InChIKey	LODNSVZOBFYPFE-WYUMXYHSNA-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	30.06792
PM7_Total_Energy_ev	-2575.12008
PM7_Electronic_Energy_ev	-16863.80827
PM7_Dipole_Debye	5.96946
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.717
PM7_LUMO_Energy_ev	-0.402
PM7_COSMO_Area_square_ang	256.25
PM7_COSMO_Volue_cubic_ang	275.29
PM7_Electron_Affinity_ev	0.402
PM7_Ionization_Energy_ev	8.717
PM7_Energy_Gap_ev	8.315
PM7_Global_Hardness_ev	4.1575
PM7_Global_Softness_ev	0.24052916416115455
PM7_Chemical_Potential_ev	-4.5595
PM7_Electronigativity_ev	4.5595
PM7_Back_Donation_Energy_ev	-1.039375
PM7_Electrophilicity_ev	2.5001852375225497
OPENEYE_Name	5-(7-methoxy-3,4-dihydronaphthalen-1-yl)-1~{H}-imidazole
SMILES	c1cc(cc2c1CCC=C2c3cnc[nH]3)OC
Canonical_SMILES	COc1ccc2c(c1)C(=CCC2)c1cnc[nH]1
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/h16H
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;;s5s9;s4d5;s8s14;s1;s2;s3;s4;s5;s10;s12;s12;s13;s13;s14;s14;s14;s15;/rC:-3.7075,.2302,0;-3.4922,-.752,0;-1.7943,-.3903,0;;1.3131,.9519,0;-1.9996,.5901,0;-2.9567,.8991,0;-2.5356,-1.0623,0;-.3065,.9519,0;-1.4656,2.2437,0;-1.2577,1.2606,0;-3.1717,1.8786,0;-2.4226,2.5527,0;-1.3742,-2.3472,0;.5007,1.5426,0;1.0014,0,0;-2.3258,-2.04,0;-4.1831,.3845,0;-3.8627,-1.0878,0;-1.3188,-.5447,0;-.2944,-.4041,0;1.7888,1.1058,0;-1.0941,2.5784,0;-3.6344,1.6893,0;-3.4375,2.3021,0;-2.8168,2.8604,0;-2.1884,2.9945,0;-1.2206,-1.8714,0;-1.5278,-2.823,0;-.8983,-2.5008,0;.4999,2.0426,0;
Duplicates	CHEMBL102538_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102500-0000102749/CHEMBL102538_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102500-0000102749/CHEMBL102538_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102500-0000102749/CHEMBL102538_t1.sdf