CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL105803_t0 (6043)

Formula C₁₅H₁₈N₂O₂

MW 258.32

InChIKey RETVAMKTDRMQFH-WYUMXYHSNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 37

Number_Heavy_Atoms 19

Number_Rings 3

Number_Bonds 39

Rotat_Bonds 5

Unbranched_Chain 3

Chiral_Centers 2

ONatoms 4

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 2.02

logP 2.8466

PSA 47.14

MR 72.1317

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -17.89467

PM7_Total_Energy_ev -3047.16061

PM7_Electronic_Energy_ev -20430.5186

PM7_Dipole_Debye 1.57486

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.28

PM7_LUMO_Energy_ev 0.276

PM7_COSMO_Area_square_ang 301.94

PM7_COSMO_Volue_cubic_ang 321.37

PM7_Electron_Affinity_ev -0.276

PM7_Ionization_Energy_ev 9.28

PM7_Energy_Gap_ev 9.556

PM7_Global_Hardness_ev 4.778

PM7_Global_Softness_ev 0.2092925910422771

PM7_Chemical_Potential_ev -4.502

PM7_Electronigativity_ev 4.502

PM7_Back_Donation_Energy_ev -1.1945

PM7_Electrophilicity_ev 2.1209715362076182

OPENEYE_Name 4-[(2~{R},5~{R})-5-(benzyloxymethyl)tetrahydrofuran-2-yl]-1~{H}-imidazole

SMILES c1ccc(cc1)COCC2CCC(O2)c3c[nH]cn3

Canonical_SMILES c1ccc(cc1)COC[C@H]1CC[C@@H](O1)c1c[nH]cn1

InChI 1/C15H18N2O2/c1-2-4-12(5-3-1)9-18-10-13-6-7-15(19-13)14-8-16-11-17-14/h1-5,8,11,13,15H,6-7,9-10H2,(H,16,17)/f/h16H

InChI_3D 1S/C15H18N2O2/c1-2-4-12(5-3-1)9-18-10-13-6-7-15(19-13)14-8-16-11-17-14/h1-5,8,11,13,15H,6-7,9-10H2,(H,16,17)/t13-,15-/m1/s1

AuxInfo 1/1/N:1,2,3,4,5,11,10,6,14,15,7,8,13,9,12,17,16,19,18/E:(2,3)(4,5)/F:m/E:m/rA:37cCCCCCCCCCCCCCCCNNOOHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d4s5;d6;;s10;s9s10;s11;s8;s13;d7s9;s6s7;s12s13;s14s15;s1;s2;s3;s4;s5;s6;s7;s10;s10;s11;s11;s12;s13;s14;s14;s15;s15;s17;/rC:-7.4952,-6.0336,0;-6.7545,-6.7055,0;-7.2892,-5.055,0;-5.7982,-6.3957,0;-6.333,-4.7452,0;;1.6196,0,0;-5.5826,-5.414,0;.3065,-.9519,0;.1423,-2.8657,0;-.0678,-3.8449,0;-.724,-2.3663,0;-1.0638,-3.9501,0;-4.6313,-5.1058,0;-2.7286,-4.4894,0;1.3079,-.9519,0;.8072,.5907,0;-1.471,-3.0317,0;-3.68,-4.7976,0;-7.9708,-6.1877,0;-6.8596,-7.1944,0;-7.661,-4.7206,0;-5.4279,-6.7317,0;-6.23,-4.2559,0;-.4756,.1543,0;2.0953,.1539,0;.6177,-3.0207,0;.3458,-2.4089,0;-.068,-4.3449,0;.4294,-3.8977,0;-1.0945,-2.0305,0;-.96,-4.4392,0;-4.4772,-5.5815,0;-4.7854,-4.6301,0;-2.8827,-4.0137,0;-2.5745,-4.9651,0;.8064,1.0907,0;

Duplicates CHEMBL105803_t0;CHEMBL320331_t0;CHEMBL322256_t0;CHEMBL1632410_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105750-0000105999/CHEMBL105803_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105750-0000105999/CHEMBL105803_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105750-0000105999/CHEMBL105803_t0.sdf

Formula	C₁₅H₁₈N₂O₂
MW	258.32
InChIKey	RETVAMKTDRMQFH-WYUMXYHSNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	37
Number_Heavy_Atoms	19
Number_Rings	3
Number_Bonds	39
Rotat_Bonds	5
Unbranched_Chain	3
Chiral_Centers	2
ONatoms	4
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	2.02
logP	2.8466
PSA	47.14
MR	72.1317
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-17.89467
PM7_Total_Energy_ev	-3047.16061
PM7_Electronic_Energy_ev	-20430.5186
PM7_Dipole_Debye	1.57486
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.28
PM7_LUMO_Energy_ev	0.276
PM7_COSMO_Area_square_ang	301.94
PM7_COSMO_Volue_cubic_ang	321.37
PM7_Electron_Affinity_ev	-0.276
PM7_Ionization_Energy_ev	9.28
PM7_Energy_Gap_ev	9.556
PM7_Global_Hardness_ev	4.778
PM7_Global_Softness_ev	0.2092925910422771
PM7_Chemical_Potential_ev	-4.502
PM7_Electronigativity_ev	4.502
PM7_Back_Donation_Energy_ev	-1.1945
PM7_Electrophilicity_ev	2.1209715362076182
OPENEYE_Name	4-[(2~{R},5~{R})-5-(benzyloxymethyl)tetrahydrofuran-2-yl]-1~{H}-imidazole
SMILES	c1ccc(cc1)COCC2CCC(O2)c3c[nH]cn3
Canonical_SMILES	c1ccc(cc1)COC[C@H]1CC[C@@H](O1)c1c[nH]cn1
InChI	1/C15H18N2O2/c1-2-4-12(5-3-1)9-18-10-13-6-7-15(19-13)14-8-16-11-17-14/h1-5,8,11,13,15H,6-7,9-10H2,(H,16,17)/f/h16H
InChI_3D	1S/C15H18N2O2/c1-2-4-12(5-3-1)9-18-10-13-6-7-15(19-13)14-8-16-11-17-14/h1-5,8,11,13,15H,6-7,9-10H2,(H,16,17)/t13-,15-/m1/s1
AuxInfo	1/1/N:1,2,3,4,5,11,10,6,14,15,7,8,13,9,12,17,16,19,18/E:(2,3)(4,5)/F:m/E:m/rA:37cCCCCCCCCCCCCCCCNNOOHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d4s5;d6;;s10;s9s10;s11;s8;s13;d7s9;s6s7;s12s13;s14s15;s1;s2;s3;s4;s5;s6;s7;s10;s10;s11;s11;s12;s13;s14;s14;s15;s15;s17;/rC:-7.4952,-6.0336,0;-6.7545,-6.7055,0;-7.2892,-5.055,0;-5.7982,-6.3957,0;-6.333,-4.7452,0;;1.6196,0,0;-5.5826,-5.414,0;.3065,-.9519,0;.1423,-2.8657,0;-.0678,-3.8449,0;-.724,-2.3663,0;-1.0638,-3.9501,0;-4.6313,-5.1058,0;-2.7286,-4.4894,0;1.3079,-.9519,0;.8072,.5907,0;-1.471,-3.0317,0;-3.68,-4.7976,0;-7.9708,-6.1877,0;-6.8596,-7.1944,0;-7.661,-4.7206,0;-5.4279,-6.7317,0;-6.23,-4.2559,0;-.4756,.1543,0;2.0953,.1539,0;.6177,-3.0207,0;.3458,-2.4089,0;-.068,-4.3449,0;.4294,-3.8977,0;-1.0945,-2.0305,0;-.96,-4.4392,0;-4.4772,-5.5815,0;-4.7854,-4.6301,0;-2.8827,-4.0137,0;-2.5745,-4.9651,0;.8064,1.0907,0;
Duplicates	CHEMBL105803_t0;CHEMBL320331_t0;CHEMBL322256_t0;CHEMBL1632410_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105750-0000105999/CHEMBL105803_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105750-0000105999/CHEMBL105803_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105750-0000105999/CHEMBL105803_t0.sdf