CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL103438_t0 (3542)

Formula C₂₀H₁₈N₂O

MW 302.38

InChIKey ACDLOGYGJHTESW-PKSOQXRJNA-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 59.8008

PM7_Total_Energy_ev -3365.63718

PM7_Electronic_Energy_ev -25013.34961

PM7_Dipole_Debye 3.39171

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.496

PM7_LUMO_Energy_ev 0.015

PM7_COSMO_Area_square_ang 333.75

PM7_COSMO_Volue_cubic_ang 367.62

PM7_Electron_Affinity_ev -0.015

PM7_Ionization_Energy_ev 8.496

PM7_Energy_Gap_ev 8.511

PM7_Global_Hardness_ev 4.2555

PM7_Global_Softness_ev 0.2349900129244507

PM7_Chemical_Potential_ev -4.2405

PM7_Electronigativity_ev 4.2405

PM7_Back_Donation_Energy_ev -1.063875

PM7_Electrophilicity_ev 2.112776436376454

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

SMILES c1ccc(cc1)COc2cccc3c2CCC=C3c4c[nH]cn4

Canonical_SMILES c1ccc(cc1)COc1cccc2c1CCC=C2c1c[nH]cn1

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/h21H

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;d10s15;s9s10;s14s20;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s16;s18;s18;s19;s19;s20;s20;s22;/rC:.9739,-8.8828,0;-.0208,-8.7799,0;1.5651,-8.0761,0;1.5286,-3.6964,0;1.1201,-2.7831,0;-.4285,-7.8611,0;1.1573,-7.1574,0;.9365,-4.5093,0;;1.6196,0,0;.1245,-2.6737,0;-.4666,-3.4874,0;.1585,-7.0452,0;-.064,-4.4088,0;.3065,-.9519,0;-1.2814,-1.6524,0;-.2824,-1.7601,0;-1.4644,-3.3874,0;-1.8725,-2.466,0;-.2472,-6.1311,0;1.3079,-.9519,0;.8072,.5907,0;-.6528,-5.2171,0;1.1768,-9.3398,0;-.3146,-9.1845,0;2.0622,-8.1297,0;2.0258,-3.7486,0;1.4146,-2.379,0;-.9259,-7.8097,0;1.4529,-6.7541,0;1.1406,-4.9658,0;-.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;-.7042,-6.334,0;.2098,-5.9283,0;.8064,1.0907,0;

Duplicates CHEMBL103438_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103250-0000103499/CHEMBL103438_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103250-0000103499/CHEMBL103438_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103250-0000103499/CHEMBL103438_t0.sdf

Formula	C₂₀H₁₈N₂O
MW	302.38
InChIKey	ACDLOGYGJHTESW-PKSOQXRJNA-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	59.8008
PM7_Total_Energy_ev	-3365.63718
PM7_Electronic_Energy_ev	-25013.34961
PM7_Dipole_Debye	3.39171
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.496
PM7_LUMO_Energy_ev	0.015
PM7_COSMO_Area_square_ang	333.75
PM7_COSMO_Volue_cubic_ang	367.62
PM7_Electron_Affinity_ev	-0.015
PM7_Ionization_Energy_ev	8.496
PM7_Energy_Gap_ev	8.511
PM7_Global_Hardness_ev	4.2555
PM7_Global_Softness_ev	0.2349900129244507
PM7_Chemical_Potential_ev	-4.2405
PM7_Electronigativity_ev	4.2405
PM7_Back_Donation_Energy_ev	-1.063875
PM7_Electrophilicity_ev	2.112776436376454
OPENEYE_Name	4-(5-benzyloxy-3,4-dihydronaphthalen-1-yl)-1~{H}-imidazole
SMILES	c1ccc(cc1)COc2cccc3c2CCC=C3c4c[nH]cn4
Canonical_SMILES	c1ccc(cc1)COc1cccc2c1CCC=C2c1c[nH]cn1
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/h21H
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;d10s15;s9s10;s14s20;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s16;s18;s18;s19;s19;s20;s20;s22;/rC:.9739,-8.8828,0;-.0208,-8.7799,0;1.5651,-8.0761,0;1.5286,-3.6964,0;1.1201,-2.7831,0;-.4285,-7.8611,0;1.1573,-7.1574,0;.9365,-4.5093,0;;1.6196,0,0;.1245,-2.6737,0;-.4666,-3.4874,0;.1585,-7.0452,0;-.064,-4.4088,0;.3065,-.9519,0;-1.2814,-1.6524,0;-.2824,-1.7601,0;-1.4644,-3.3874,0;-1.8725,-2.466,0;-.2472,-6.1311,0;1.3079,-.9519,0;.8072,.5907,0;-.6528,-5.2171,0;1.1768,-9.3398,0;-.3146,-9.1845,0;2.0622,-8.1297,0;2.0258,-3.7486,0;1.4146,-2.379,0;-.9259,-7.8097,0;1.4529,-6.7541,0;1.1406,-4.9658,0;-.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;-.7042,-6.334,0;.2098,-5.9283,0;.8064,1.0907,0;
Duplicates	CHEMBL103438_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103250-0000103499/CHEMBL103438_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103250-0000103499/CHEMBL103438_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103250-0000103499/CHEMBL103438_t0.sdf