CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL102235_s0 (2387)

Formula C₁₈H₂₀N₂O₄

MW 328.37

InChIKey WRVRBACKDYMCBR-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 44

Number_Heavy_Atoms 24

Number_Rings 2

Number_Bonds 45

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 6

HB_Donor 0

HB_Acceptor 2

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 2.67

logP 2.96588

PSA 73.6

MR 89.021

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -70.84782

PM7_Total_Energy_ev -4032.19023

PM7_Electronic_Energy_ev -30819.93923

PM7_Dipole_Debye 4.07569

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.139

PM7_LUMO_Energy_ev -0.398

PM7_COSMO_Area_square_ang 344.79

PM7_COSMO_Volue_cubic_ang 406.09

PM7_Electron_Affinity_ev 0.398

PM7_Ionization_Energy_ev 9.139

PM7_Energy_Gap_ev 8.741

PM7_Global_Hardness_ev 4.3705

PM7_Global_Softness_ev 0.22880677268047134

PM7_Chemical_Potential_ev -4.7685

PM7_Electronigativity_ev 4.7685

PM7_Back_Donation_Energy_ev -1.092625

PM7_Electrophilicity_ev 2.6013719540098386

OPENEYE_Name (2~{S})-3-(6-methoxy-3-pyridyl)-2-(3,4,5-trimethoxyphenyl)propanenitrile

SMILES C(#N)C(c1cc(c(c(c1)OC)OC)OC)Cc2ccc(nc2)OC

Canonical_SMILES COc1ccc(cn1)C[C@@H](c1cc(OC)c(c(c1)OC)OC)C#N

InChI 1/C18H20N2O4/c1-21-15-8-13(9-16(22-2)18(15)24-4)14(10-19)7-12-5-6-17(23-3)20-11-12/h5-6,8-9,11,14H,7H2,1-4H3

InChI_3D 1S/C18H20N2O4/c1-21-15-8-13(9-16(22-2)18(15)24-4)14(10-19)7-12-5-6-17(23-3)20-11-12/h5-6,8-9,11,14H,7H2,1-4H3/t14-/m1/s1

AuxInfo 1/0/N:13,14,16,15,2,3,17,4,5,1,6,7,8,18,9,10,12,11,19,20,21,22,24,23/E:(1,2)(8,9)(15,16)(21,22)/rA:44cCCCCCCCCCCCCCCCCCCNNOOOOHHHHHHHHHHHHHHHHHHHH/rB:;d2;;;;s2d6;d4s5;s4;d5;d9s10;s3;;;;;s7;s1s8s17;t1;s6d12;s9s13;s10s14;s11s15;s12s16;s2;s3;s4;s5;s6;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s18;/rC:3.0994,.3603,0;;-.8675,.4975,0;4.3287,-.505,0;3.459,-2.0063,0;.8675,1.5027,0;.8675,.4975,0;3.4634,-1.0063,0;5.1985,-1.0089,0;4.3288,-2.5102,0;5.203,-2.014,0;-.8675,1.5027,0;6.0623,.4924,0;5.1883,-4.0139,0;6.935,-2.0165,0;-2.3886,3.3732,0;1.7328,-.0038,0;2.5981,-.505,0;3.6006,1.2256,0;0,2.0104,0;6.0638,-.5076,0;4.3244,-3.5101,0;6.0683,-2.5152,0;-2.3856,2.3732,0;0,-.5,0;-1.3001,.2469,0;4.3287,-.005,0;3.0253,-2.255,0;1.3012,1.7514,0;5.5623,.4917,0;6.5623,.4932,0;6.0615,.9924,0;5.4402,-3.582,0;4.9364,-4.4459,0;5.6202,-4.2659,0;7.1844,-2.4499,0;6.6857,-1.5831,0;7.3684,-1.7671,0;-1.8886,3.3747,0;-2.8886,3.3717,0;-2.39,3.8732,0;1.9834,.4289,0;1.4822,-.4364,0;2.3475,-.9377,0;

Duplicates CHEMBL102235_s0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102000-0000102249/CHEMBL102235_s0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102000-0000102249/CHEMBL102235_s0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102000-0000102249/CHEMBL102235_s0.sdf

Formula	C₁₈H₂₀N₂O₄
MW	328.37
InChIKey	WRVRBACKDYMCBR-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	44
Number_Heavy_Atoms	24
Number_Rings	2
Number_Bonds	45
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	6
HB_Donor	0
HB_Acceptor	2
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	2.67
logP	2.96588
PSA	73.6
MR	89.021
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-70.84782
PM7_Total_Energy_ev	-4032.19023
PM7_Electronic_Energy_ev	-30819.93923
PM7_Dipole_Debye	4.07569
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.139
PM7_LUMO_Energy_ev	-0.398
PM7_COSMO_Area_square_ang	344.79
PM7_COSMO_Volue_cubic_ang	406.09
PM7_Electron_Affinity_ev	0.398
PM7_Ionization_Energy_ev	9.139
PM7_Energy_Gap_ev	8.741
PM7_Global_Hardness_ev	4.3705
PM7_Global_Softness_ev	0.22880677268047134
PM7_Chemical_Potential_ev	-4.7685
PM7_Electronigativity_ev	4.7685
PM7_Back_Donation_Energy_ev	-1.092625
PM7_Electrophilicity_ev	2.6013719540098386
OPENEYE_Name	(2~{S})-3-(6-methoxy-3-pyridyl)-2-(3,4,5-trimethoxyphenyl)propanenitrile
SMILES	C(#N)C(c1cc(c(c(c1)OC)OC)OC)Cc2ccc(nc2)OC
Canonical_SMILES	COc1ccc(cn1)C[C@@H](c1cc(OC)c(c(c1)OC)OC)C#N
InChI	1/C18H20N2O4/c1-21-15-8-13(9-16(22-2)18(15)24-4)14(10-19)7-12-5-6-17(23-3)20-11-12/h5-6,8-9,11,14H,7H2,1-4H3
InChI_3D	1S/C18H20N2O4/c1-21-15-8-13(9-16(22-2)18(15)24-4)14(10-19)7-12-5-6-17(23-3)20-11-12/h5-6,8-9,11,14H,7H2,1-4H3/t14-/m1/s1
AuxInfo	1/0/N:13,14,16,15,2,3,17,4,5,1,6,7,8,18,9,10,12,11,19,20,21,22,24,23/E:(1,2)(8,9)(15,16)(21,22)/rA:44cCCCCCCCCCCCCCCCCCCNNOOOOHHHHHHHHHHHHHHHHHHHH/rB:;d2;;;;s2d6;d4s5;s4;d5;d9s10;s3;;;;;s7;s1s8s17;t1;s6d12;s9s13;s10s14;s11s15;s12s16;s2;s3;s4;s5;s6;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s18;/rC:3.0994,.3603,0;;-.8675,.4975,0;4.3287,-.505,0;3.459,-2.0063,0;.8675,1.5027,0;.8675,.4975,0;3.4634,-1.0063,0;5.1985,-1.0089,0;4.3288,-2.5102,0;5.203,-2.014,0;-.8675,1.5027,0;6.0623,.4924,0;5.1883,-4.0139,0;6.935,-2.0165,0;-2.3886,3.3732,0;1.7328,-.0038,0;2.5981,-.505,0;3.6006,1.2256,0;0,2.0104,0;6.0638,-.5076,0;4.3244,-3.5101,0;6.0683,-2.5152,0;-2.3856,2.3732,0;0,-.5,0;-1.3001,.2469,0;4.3287,-.005,0;3.0253,-2.255,0;1.3012,1.7514,0;5.5623,.4917,0;6.5623,.4932,0;6.0615,.9924,0;5.4402,-3.582,0;4.9364,-4.4459,0;5.6202,-4.2659,0;7.1844,-2.4499,0;6.6857,-1.5831,0;7.3684,-1.7671,0;-1.8886,3.3747,0;-2.8886,3.3717,0;-2.39,3.8732,0;1.9834,.4289,0;1.4822,-.4364,0;2.3475,-.9377,0;
Duplicates	CHEMBL102235_s0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102000-0000102249/CHEMBL102235_s0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102000-0000102249/CHEMBL102235_s0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102000-0000102249/CHEMBL102235_s0.sdf