CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL105803_t1 (6044)

Formula C₁₅H₁₈N₂O₂

MW 258.32

InChIKey RETVAMKTDRMQFH-HCKMINDGNA-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 -21.27078

PM7_Total_Energy_ev -3047.28036

PM7_Electronic_Energy_ev -20605.73716

PM7_Dipole_Debye 5.65095

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.312

PM7_LUMO_Energy_ev 0.147

PM7_COSMO_Area_square_ang 300.89

PM7_COSMO_Volue_cubic_ang 323.62

PM7_Electron_Affinity_ev -0.147

PM7_Ionization_Energy_ev 9.312

PM7_Energy_Gap_ev 9.459

PM7_Global_Hardness_ev 4.7295

PM7_Global_Softness_ev 0.2114388413151496

PM7_Chemical_Potential_ev -4.5825

PM7_Electronigativity_ev 4.5825

PM7_Back_Donation_Energy_ev -1.182375

PM7_Electrophilicity_ev 2.2200344909609897

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

SMILES c1ccc(cc1)COCC2CCC(O2)c3cnc[nH]3

Canonical_SMILES c1ccc(cc1)COC[C@H]1CC[C@@H](O1)c1cnc[nH]1

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/h17H

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;s7s9;s6d7;s12s13;s14s15;s1;s2;s3;s4;s5;s6;s7;s10;s10;s11;s11;s12;s13;s14;s14;s15;s15;s16;/rC:-1.0709,-6.4377,0;-2.0222,-6.1294,0;-.3244,-5.7722,0;-2.2291,-5.1457,0;-.5313,-4.7886,0;;1.3131,.9519,0;-1.4847,-4.4703,0;-.3065,.9519,0;-2.1218,1.7637,0;-2.8668,1.0943,0;-1.2577,1.2606,0;-2.4625,.1779,0;-1.6906,-3.4917,0;-2.1023,-1.5346,0;.5007,1.5426,0;1.0014,0,0;-1.4633,.2815,0;-1.8964,-2.5132,0;-.968,-6.927,0;-2.394,-6.4637,0;.1506,-5.9284,0;-2.7048,-4.9916,0;-.158,-4.4559,0;-.2944,-.4041,0;1.7888,1.1058,0;-2.4927,2.099,0;-1.8268,2.1674,0;-3.3004,.8455,0;-3.1599,1.4994,0;-1.0536,1.717,0;-2.9385,.0248,0;-2.1799,-3.5947,0;-1.2013,-3.3888,0;-1.613,-1.4316,0;-2.5916,-1.6375,0;.4999,2.0426,0;

Duplicates CHEMBL105803_t1;CHEMBL320331_t1;CHEMBL322256_t1;CHEMBL1632410_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105750-0000105999/CHEMBL105803_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105750-0000105999/CHEMBL105803_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105750-0000105999/CHEMBL105803_t1.sdf

Formula	C₁₅H₁₈N₂O₂
MW	258.32
InChIKey	RETVAMKTDRMQFH-HCKMINDGNA-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	-21.27078
PM7_Total_Energy_ev	-3047.28036
PM7_Electronic_Energy_ev	-20605.73716
PM7_Dipole_Debye	5.65095
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.312
PM7_LUMO_Energy_ev	0.147
PM7_COSMO_Area_square_ang	300.89
PM7_COSMO_Volue_cubic_ang	323.62
PM7_Electron_Affinity_ev	-0.147
PM7_Ionization_Energy_ev	9.312
PM7_Energy_Gap_ev	9.459
PM7_Global_Hardness_ev	4.7295
PM7_Global_Softness_ev	0.2114388413151496
PM7_Chemical_Potential_ev	-4.5825
PM7_Electronigativity_ev	4.5825
PM7_Back_Donation_Energy_ev	-1.182375
PM7_Electrophilicity_ev	2.2200344909609897
OPENEYE_Name	5-[(2~{R},5~{R})-5-(benzyloxymethyl)tetrahydrofuran-2-yl]-1~{H}-imidazole
SMILES	c1ccc(cc1)COCC2CCC(O2)c3cnc[nH]3
Canonical_SMILES	c1ccc(cc1)COC[C@H]1CC[C@@H](O1)c1cnc[nH]1
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/h17H
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;s7s9;s6d7;s12s13;s14s15;s1;s2;s3;s4;s5;s6;s7;s10;s10;s11;s11;s12;s13;s14;s14;s15;s15;s16;/rC:-1.0709,-6.4377,0;-2.0222,-6.1294,0;-.3244,-5.7722,0;-2.2291,-5.1457,0;-.5313,-4.7886,0;;1.3131,.9519,0;-1.4847,-4.4703,0;-.3065,.9519,0;-2.1218,1.7637,0;-2.8668,1.0943,0;-1.2577,1.2606,0;-2.4625,.1779,0;-1.6906,-3.4917,0;-2.1023,-1.5346,0;.5007,1.5426,0;1.0014,0,0;-1.4633,.2815,0;-1.8964,-2.5132,0;-.968,-6.927,0;-2.394,-6.4637,0;.1506,-5.9284,0;-2.7048,-4.9916,0;-.158,-4.4559,0;-.2944,-.4041,0;1.7888,1.1058,0;-2.4927,2.099,0;-1.8268,2.1674,0;-3.3004,.8455,0;-3.1599,1.4994,0;-1.0536,1.717,0;-2.9385,.0248,0;-2.1799,-3.5947,0;-1.2013,-3.3888,0;-1.613,-1.4316,0;-2.5916,-1.6375,0;.4999,2.0426,0;
Duplicates	CHEMBL105803_t1;CHEMBL320331_t1;CHEMBL322256_t1;CHEMBL1632410_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105750-0000105999/CHEMBL105803_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105750-0000105999/CHEMBL105803_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105750-0000105999/CHEMBL105803_t1.sdf