CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL106121_t1 (6427)

Formula C₁₈H₁₈N₂O₄

MW 326.35

InChIKey WRBLMEJPDJIVBK-UYBDAZJANA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 42

Number_Heavy_Atoms 24

Number_Rings 3

Number_Bonds 44

Rotat_Bonds 3

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 6

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 1.91

logP 2.28868

PSA 95.34

MR 87.6005

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -99.22708

PM7_Total_Energy_ev -4006.77169

PM7_Electronic_Energy_ev -31230.59032

PM7_Dipole_Debye 9.26262

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.384

PM7_LUMO_Energy_ev -0.644

PM7_COSMO_Area_square_ang 325.7

PM7_COSMO_Volue_cubic_ang 387.32

PM7_Electron_Affinity_ev 0.644

PM7_Ionization_Energy_ev 9.384

PM7_Energy_Gap_ev 8.74

PM7_Global_Hardness_ev 4.37

PM7_Global_Softness_ev 0.2288329519450801

PM7_Chemical_Potential_ev -5.014

PM7_Electronigativity_ev 5.014

PM7_Back_Donation_Energy_ev -1.0925

PM7_Electrophilicity_ev 2.8764526315789474

OPENEYE_Name (3~{S},4~{R})-3-hydroxy-2,2,3-trimethyl-4-[(2-oxo-1~{H}-pyridin-4-yl)oxy]chromane-6-carbonitrile

SMILES C(#N)c1ccc2c(c1)C(C(C(O2)(C)C)(C)O)Oc3cc[nH]c(=O)c3

Canonical_SMILES N#Cc1ccc2c(c1)[C@@H](Oc1cc[nH]c(=O)c1)[C@](C(O2)(C)C)(C)O

InChI 1/C18H18N2O4/c1-17(2)18(3,22)16(23-12-6-7-20-15(21)9-12)13-8-11(10-19)4-5-14(13)24-17/h4-9,16,22H,1-3H3,(H,20,21)/f/h20H

InChI_3D 1S/C18H18N2O4/c1-17(2)18(3,22)16(23-12-6-7-20-15(21)9-12)13-8-11(10-19)4-5-14(13)24-17/h4-9,16,22H,1-3H3,(H,20,21)/t16-,18+/m1/s1

AuxInfo 1/1/N:17,18,16,2,3,4,7,5,6,1,8,11,9,10,12,13,15,14,19,20,22,23,24,21/E:(1,2)/F:m/E:m/rA:42cCCCCCCCCCCCCCCCCCCNNOOOOHHHHHHHHHHHHHHHHHH/rB:;d2;;;;d4;s1s2d5;s5;s3d9;s4d6;s6;s9;s13;s14;s14;s15;s15;t1;s7s12;s10s15;d12;s14;s11s13;s2;s3;s4;s5;s6;s7;s13;s16;s16;s16;s17;s17;s17;s18;s18;s18;s20;s23;/rC:4.1217,-.3054,0;3.8294,-2.0183,0;3.19,-2.7947,0;-.8675,.4975,0;2.496,-.9066,0;.8675,.4975,0;-.8675,1.5027,0;3.4824,-1.0744,0;1.8526,-1.6722,0;2.1987,-2.6177,0;;.8675,1.5027,0;.866,-1.5,0;.2185,-2.2703,0;.5647,-3.2159,0;-.9064,-.9298,0;.5656,-4.9659,0;-1.1583,-3.5219,0;4.7609,.4637,0;0,2.0104,0;1.5585,-3.3913,0;1.735,2.0001,0;-.647,-2.7711,0;0,-1,0;4.3223,-2.1021,0;3.3627,-3.2639,0;-1.3001,.2469,0;2.3237,-.4372,0;1.3001,.2469,0;-1.3012,1.7514,0;1.0366,-1.03,0;-1.2894,-1.2512,0;-.5234,-.6084,0;-1.2278,-.5468,0;1.0656,-4.9657,0;.0656,-4.9662,0;.5659,-5.4659,0;-1.0709,-4.0142,0;-1.2457,-3.0296,0;-1.6506,-3.6093,0;0,2.5104,0;-1.0803,-2.5216,0;

Duplicates CHEMBL106121_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106000-0000106249/CHEMBL106121_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106000-0000106249/CHEMBL106121_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106000-0000106249/CHEMBL106121_t1.sdf

Formula	C₁₈H₁₈N₂O₄
MW	326.35
InChIKey	WRBLMEJPDJIVBK-UYBDAZJANA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	42
Number_Heavy_Atoms	24
Number_Rings	3
Number_Bonds	44
Rotat_Bonds	3
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	6
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	1.91
logP	2.28868
PSA	95.34
MR	87.6005
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-99.22708
PM7_Total_Energy_ev	-4006.77169
PM7_Electronic_Energy_ev	-31230.59032
PM7_Dipole_Debye	9.26262
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.384
PM7_LUMO_Energy_ev	-0.644
PM7_COSMO_Area_square_ang	325.7
PM7_COSMO_Volue_cubic_ang	387.32
PM7_Electron_Affinity_ev	0.644
PM7_Ionization_Energy_ev	9.384
PM7_Energy_Gap_ev	8.74
PM7_Global_Hardness_ev	4.37
PM7_Global_Softness_ev	0.2288329519450801
PM7_Chemical_Potential_ev	-5.014
PM7_Electronigativity_ev	5.014
PM7_Back_Donation_Energy_ev	-1.0925
PM7_Electrophilicity_ev	2.8764526315789474
OPENEYE_Name	(3~{S},4~{R})-3-hydroxy-2,2,3-trimethyl-4-[(2-oxo-1~{H}-pyridin-4-yl)oxy]chromane-6-carbonitrile
SMILES	C(#N)c1ccc2c(c1)C(C(C(O2)(C)C)(C)O)Oc3cc[nH]c(=O)c3
Canonical_SMILES	N#Cc1ccc2c(c1)[C@@H](Oc1cc[nH]c(=O)c1)[C@](C(O2)(C)C)(C)O
InChI	1/C18H18N2O4/c1-17(2)18(3,22)16(23-12-6-7-20-15(21)9-12)13-8-11(10-19)4-5-14(13)24-17/h4-9,16,22H,1-3H3,(H,20,21)/f/h20H
InChI_3D	1S/C18H18N2O4/c1-17(2)18(3,22)16(23-12-6-7-20-15(21)9-12)13-8-11(10-19)4-5-14(13)24-17/h4-9,16,22H,1-3H3,(H,20,21)/t16-,18+/m1/s1
AuxInfo	1/1/N:17,18,16,2,3,4,7,5,6,1,8,11,9,10,12,13,15,14,19,20,22,23,24,21/E:(1,2)/F:m/E:m/rA:42cCCCCCCCCCCCCCCCCCCNNOOOOHHHHHHHHHHHHHHHHHH/rB:;d2;;;;d4;s1s2d5;s5;s3d9;s4d6;s6;s9;s13;s14;s14;s15;s15;t1;s7s12;s10s15;d12;s14;s11s13;s2;s3;s4;s5;s6;s7;s13;s16;s16;s16;s17;s17;s17;s18;s18;s18;s20;s23;/rC:4.1217,-.3054,0;3.8294,-2.0183,0;3.19,-2.7947,0;-.8675,.4975,0;2.496,-.9066,0;.8675,.4975,0;-.8675,1.5027,0;3.4824,-1.0744,0;1.8526,-1.6722,0;2.1987,-2.6177,0;;.8675,1.5027,0;.866,-1.5,0;.2185,-2.2703,0;.5647,-3.2159,0;-.9064,-.9298,0;.5656,-4.9659,0;-1.1583,-3.5219,0;4.7609,.4637,0;0,2.0104,0;1.5585,-3.3913,0;1.735,2.0001,0;-.647,-2.7711,0;0,-1,0;4.3223,-2.1021,0;3.3627,-3.2639,0;-1.3001,.2469,0;2.3237,-.4372,0;1.3001,.2469,0;-1.3012,1.7514,0;1.0366,-1.03,0;-1.2894,-1.2512,0;-.5234,-.6084,0;-1.2278,-.5468,0;1.0656,-4.9657,0;.0656,-4.9662,0;.5659,-5.4659,0;-1.0709,-4.0142,0;-1.2457,-3.0296,0;-1.6506,-3.6093,0;0,2.5104,0;-1.0803,-2.5216,0;
Duplicates	CHEMBL106121_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106000-0000106249/CHEMBL106121_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106000-0000106249/CHEMBL106121_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106000-0000106249/CHEMBL106121_t1.sdf