CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL103438_t1 (3543)

Formula C₂₀H₁₈N₂O

MW 302.38

InChIKey ACDLOGYGJHTESW-QWOVJGMINA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 41

Number_Heavy_Atoms 23

Number_Rings 4

Number_Bonds 44

Rotat_Bonds 4

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 3.61

logP 4.3666

PSA 37.91

MR 91.8037

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 57.09777

PM7_Total_Energy_ev -3365.74889

PM7_Electronic_Energy_ev -25069.00312

PM7_Dipole_Debye 5.75879

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.864

PM7_LUMO_Energy_ev -0.357

PM7_COSMO_Area_square_ang 334.21

PM7_COSMO_Volue_cubic_ang 370.61

PM7_Electron_Affinity_ev 0.357

PM7_Ionization_Energy_ev 8.864

PM7_Energy_Gap_ev 8.507

PM7_Global_Hardness_ev 4.2535

PM7_Global_Softness_ev 0.23510050546608674

PM7_Chemical_Potential_ev -4.6105

PM7_Electronigativity_ev 4.6105

PM7_Back_Donation_Energy_ev -1.063375

PM7_Electrophilicity_ev 2.4987316621605737

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

SMILES c1ccc(cc1)COc2cccc3c2CCC=C3c4cnc[nH]4

Canonical_SMILES c1ccc(cc1)COc1cccc2c1CCC=C2c1cnc[nH]1

InChI 1/C20H18N2O/c1-2-6-15(7-3-1)13-23-20-11-5-8-16-17(9-4-10-18(16)20)19-12-21-14-22-19/h1-3,5-9,11-12,14H,4,10,13H2,(H,21,22)/f/h22H

InChI_3D 1S/C20H18N2O/c1-2-6-15(7-3-1)13-23-20-11-5-8-16-17(9-4-10-18(16)20)19-12-21-14-22-19/h1-3,5-9,11-12,14H,4,10,13H2,(H,21,22)

AuxInfo 1/1/N:1,2,3,19,4,6,7,5,16,18,8,9,20,10,13,11,17,12,15,14,22,21,23/E:(2,3)(6,7)/F:m/E:m/rA:41nCCCCCCCCCCCCCCCCCCCCNNOHHHHHHHHHHHHHHHHHH/rB:d1;s1;;d4;s2;d3;s4;;;s5;d11;d6s7;d8s12;d9;;s11s15d16;s12;s16s18;s13;s10s15;s9d10;s14s20;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s16;s18;s18;s19;s19;s20;s20;s21;/rC:-7.6377,-2.1462,0;-7.8489,-1.1687,0;-6.6873,-2.4575,0;-2.5356,-1.0623,0;-1.7943,-.3903,0;-7.1022,-.4958,0;-5.9406,-1.7845,0;-3.4922,-.752,0;;1.3131,.9519,0;-1.9996,.5901,0;-2.9567,.8991,0;-6.1443,-.8002,0;-3.7075,.2302,0;-.3065,.9519,0;-1.4656,2.2437,0;-1.2577,1.2606,0;-3.1717,1.8786,0;-2.4226,2.5527,0;-5.4015,-.1307,0;.5007,1.5426,0;1.0014,0,0;-4.6587,.5388,0;-8.0091,-2.481,0;-8.3247,-1.0152,0;-6.5838,-2.9467,0;-2.4307,-1.5512,0;-1.3188,-.5447,0;-7.2079,-.007,0;-5.4655,-1.9402,0;-3.8627,-1.0878,0;-.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;-5.7363,.2407,0;-5.0668,-.5021,0;.4999,2.0426,0;

Duplicates CHEMBL103438_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103250-0000103499/CHEMBL103438_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103250-0000103499/CHEMBL103438_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103250-0000103499/CHEMBL103438_t1.sdf

Formula	C₂₀H₁₈N₂O
MW	302.38
InChIKey	ACDLOGYGJHTESW-QWOVJGMINA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	41
Number_Heavy_Atoms	23
Number_Rings	4
Number_Bonds	44
Rotat_Bonds	4
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	3.61
logP	4.3666
PSA	37.91
MR	91.8037
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	57.09777
PM7_Total_Energy_ev	-3365.74889
PM7_Electronic_Energy_ev	-25069.00312
PM7_Dipole_Debye	5.75879
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.864
PM7_LUMO_Energy_ev	-0.357
PM7_COSMO_Area_square_ang	334.21
PM7_COSMO_Volue_cubic_ang	370.61
PM7_Electron_Affinity_ev	0.357
PM7_Ionization_Energy_ev	8.864
PM7_Energy_Gap_ev	8.507
PM7_Global_Hardness_ev	4.2535
PM7_Global_Softness_ev	0.23510050546608674
PM7_Chemical_Potential_ev	-4.6105
PM7_Electronigativity_ev	4.6105
PM7_Back_Donation_Energy_ev	-1.063375
PM7_Electrophilicity_ev	2.4987316621605737
OPENEYE_Name	5-(5-benzyloxy-3,4-dihydronaphthalen-1-yl)-1~{H}-imidazole
SMILES	c1ccc(cc1)COc2cccc3c2CCC=C3c4cnc[nH]4
Canonical_SMILES	c1ccc(cc1)COc1cccc2c1CCC=C2c1cnc[nH]1
InChI	1/C20H18N2O/c1-2-6-15(7-3-1)13-23-20-11-5-8-16-17(9-4-10-18(16)20)19-12-21-14-22-19/h1-3,5-9,11-12,14H,4,10,13H2,(H,21,22)/f/h22H
InChI_3D	1S/C20H18N2O/c1-2-6-15(7-3-1)13-23-20-11-5-8-16-17(9-4-10-18(16)20)19-12-21-14-22-19/h1-3,5-9,11-12,14H,4,10,13H2,(H,21,22)
AuxInfo	1/1/N:1,2,3,19,4,6,7,5,16,18,8,9,20,10,13,11,17,12,15,14,22,21,23/E:(2,3)(6,7)/F:m/E:m/rA:41nCCCCCCCCCCCCCCCCCCCCNNOHHHHHHHHHHHHHHHHHH/rB:d1;s1;;d4;s2;d3;s4;;;s5;d11;d6s7;d8s12;d9;;s11s15d16;s12;s16s18;s13;s10s15;s9d10;s14s20;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s16;s18;s18;s19;s19;s20;s20;s21;/rC:-7.6377,-2.1462,0;-7.8489,-1.1687,0;-6.6873,-2.4575,0;-2.5356,-1.0623,0;-1.7943,-.3903,0;-7.1022,-.4958,0;-5.9406,-1.7845,0;-3.4922,-.752,0;;1.3131,.9519,0;-1.9996,.5901,0;-2.9567,.8991,0;-6.1443,-.8002,0;-3.7075,.2302,0;-.3065,.9519,0;-1.4656,2.2437,0;-1.2577,1.2606,0;-3.1717,1.8786,0;-2.4226,2.5527,0;-5.4015,-.1307,0;.5007,1.5426,0;1.0014,0,0;-4.6587,.5388,0;-8.0091,-2.481,0;-8.3247,-1.0152,0;-6.5838,-2.9467,0;-2.4307,-1.5512,0;-1.3188,-.5447,0;-7.2079,-.007,0;-5.4655,-1.9402,0;-3.8627,-1.0878,0;-.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;-5.7363,.2407,0;-5.0668,-.5021,0;.4999,2.0426,0;
Duplicates	CHEMBL103438_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103250-0000103499/CHEMBL103438_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103250-0000103499/CHEMBL103438_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103250-0000103499/CHEMBL103438_t1.sdf