CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL103500_t1 (3607)

Formula C₁₄H₁₄N₂O

MW 226.28

InChIKey RSPLVLJXBIUYAQ-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 29.11646

PM7_Total_Energy_ev -2575.16559

PM7_Electronic_Energy_ev -16764.92315

PM7_Dipole_Debye 4.53688

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.613

PM7_LUMO_Energy_ev -0.226

PM7_COSMO_Area_square_ang 255.74

PM7_COSMO_Volue_cubic_ang 275.59

PM7_Electron_Affinity_ev 0.226

PM7_Ionization_Energy_ev 8.613

PM7_Energy_Gap_ev 8.387

PM7_Global_Hardness_ev 4.1935

PM7_Global_Softness_ev 0.2384642899725766

PM7_Chemical_Potential_ev -4.4195

PM7_Electronigativity_ev 4.4195

PM7_Back_Donation_Energy_ev -1.048375

PM7_Electrophilicity_ev 2.3288399010373197

OPENEYE_Name 5-(6-methoxy-3,4-dihydronaphthalen-1-yl)-1~{H}-imidazole

SMILES c1cc(cc2c1C(=CCC2)c3cnc[nH]3)OC

Canonical_SMILES COc1ccc2c(c1)CCC=C2c1cnc[nH]1

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/h16H

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;;s5s9;s4d5;s8s14;s1;s2;s3;s4;s5;s10;s12;s12;s13;s13;s14;s14;s14;s15;/rC:-.7227,2.912,0;-.9282,3.8912,0;-2.6358,3.533,0;;1.3131,.9519,0;-1.4646,2.2389,0;-2.4208,2.5507,0;-1.8848,4.2017,0;-.3065,.9519,0;-2.0032,.5868,0;-1.2577,1.2606,0;-3.1699,1.884,0;-2.9594,.8986,0;-1.3452,5.8476,0;.5007,1.5426,0;1.0014,0,0;-2.0901,5.1804,0;-.2471,2.7577,0;-.5563,4.2253,0;-3.1113,3.6874,0;-.2944,-.4041,0;1.7888,1.1058,0;-1.8991,.0978,0;-3.4334,2.309,0;-3.6337,1.6973,0;-3.4591,.881,0;-3.0291,.4035,0;-1.6788,6.22,0;-1.0117,5.4751,0;-.9728,6.1811,0;.4999,2.0426,0;

Duplicates CHEMBL103500_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103500-0000103749/CHEMBL103500_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103500-0000103749/CHEMBL103500_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103500-0000103749/CHEMBL103500_t1.sdf

Formula	C₁₄H₁₄N₂O
MW	226.28
InChIKey	RSPLVLJXBIUYAQ-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	29.11646
PM7_Total_Energy_ev	-2575.16559
PM7_Electronic_Energy_ev	-16764.92315
PM7_Dipole_Debye	4.53688
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.613
PM7_LUMO_Energy_ev	-0.226
PM7_COSMO_Area_square_ang	255.74
PM7_COSMO_Volue_cubic_ang	275.59
PM7_Electron_Affinity_ev	0.226
PM7_Ionization_Energy_ev	8.613
PM7_Energy_Gap_ev	8.387
PM7_Global_Hardness_ev	4.1935
PM7_Global_Softness_ev	0.2384642899725766
PM7_Chemical_Potential_ev	-4.4195
PM7_Electronigativity_ev	4.4195
PM7_Back_Donation_Energy_ev	-1.048375
PM7_Electrophilicity_ev	2.3288399010373197
OPENEYE_Name	5-(6-methoxy-3,4-dihydronaphthalen-1-yl)-1~{H}-imidazole
SMILES	c1cc(cc2c1C(=CCC2)c3cnc[nH]3)OC
Canonical_SMILES	COc1ccc2c(c1)CCC=C2c1cnc[nH]1
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/h16H
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;;s5s9;s4d5;s8s14;s1;s2;s3;s4;s5;s10;s12;s12;s13;s13;s14;s14;s14;s15;/rC:-.7227,2.912,0;-.9282,3.8912,0;-2.6358,3.533,0;;1.3131,.9519,0;-1.4646,2.2389,0;-2.4208,2.5507,0;-1.8848,4.2017,0;-.3065,.9519,0;-2.0032,.5868,0;-1.2577,1.2606,0;-3.1699,1.884,0;-2.9594,.8986,0;-1.3452,5.8476,0;.5007,1.5426,0;1.0014,0,0;-2.0901,5.1804,0;-.2471,2.7577,0;-.5563,4.2253,0;-3.1113,3.6874,0;-.2944,-.4041,0;1.7888,1.1058,0;-1.8991,.0978,0;-3.4334,2.309,0;-3.6337,1.6973,0;-3.4591,.881,0;-3.0291,.4035,0;-1.6788,6.22,0;-1.0117,5.4751,0;-.9728,6.1811,0;.4999,2.0426,0;
Duplicates	CHEMBL103500_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103500-0000103749/CHEMBL103500_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103500-0000103749/CHEMBL103500_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103500-0000103749/CHEMBL103500_t1.sdf