CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL103329_s0 (3437)

Formula C₁₉H₂₂N₂O₄

MW 342.39

InChIKey QAVHCLCZUWMISC-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 47

Number_Heavy_Atoms 25

Number_Rings 2

Number_Bonds 48

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 6

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 2.71

logP 3.73428

PSA 86.73

MR 95.6304

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -76.06621

PM7_Total_Energy_ev -4182.09638

PM7_Electronic_Energy_ev -33362.33244

PM7_Dipole_Debye 6.31607

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.222

PM7_LUMO_Energy_ev -0.211

PM7_COSMO_Area_square_ang 353.4

PM7_COSMO_Volue_cubic_ang 436.37

PM7_Electron_Affinity_ev 0.211

PM7_Ionization_Energy_ev 8.222

PM7_Energy_Gap_ev 8.011

PM7_Global_Hardness_ev 4.0055

PM7_Global_Softness_ev 0.24965672200724004

PM7_Chemical_Potential_ev -4.2165

PM7_Electronigativity_ev 4.2165

PM7_Back_Donation_Energy_ev -1.001375

PM7_Electrophilicity_ev 2.219307483460242

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

SMILES C(#N)C(c1cc(c(c(c1)OC)OC)OC)Cc2ccc(c(c2)N)OC

Canonical_SMILES N#C[C@H](c1cc(OC)c(c(c1)OC)OC)Cc1ccc(c(c1)N)OC

InChI 1/C19H22N2O4/c1-22-16-6-5-12(8-15(16)21)7-14(11-20)13-9-17(23-2)19(25-4)18(10-13)24-3/h5-6,8-10,14H,7,21H2,1-4H3

InChI_3D 1S/C19H22N2O4/c1-22-16-6-5-12(8-15(16)21)7-14(11-20)13-9-17(23-2)19(25-4)18(10-13)24-3/h5-6,8-10,14H,7,21H2,1-4H3/t14-/m1/s1

AuxInfo 1/0/N:14,15,16,17,2,3,18,4,5,6,1,7,8,19,9,10,11,12,13,20,21,22,23,24,25/E:(2,3)(9,10)(17,18)(23,24)/rA:47cCCCCCCCCCCCCCCCCCCCNNOOOOHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;;;;s2d4;d5s6;s4;s3d9;s5;d6;d11s12;;;;;s7;s1s8s18;t1;s9;s10s14;s11s15;s12s16;s13s17;s2;s3;s4;s5;s6;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s19;s21;s21;/rC:1,-2,0;-.8675,.4975,0;-.8675,1.5027,0;.8675,.4975,0;-.8675,-3.4975,0;.8675,-3.4975,0;;0,-3,0;.8675,1.5027,0;0,2.0104,0;-.8675,-4.5027,0;.8675,-4.5027,0;0,-5.0104,0;-.866,3.5104,0;-2.5995,-4.4976,0;2.5995,-4.4976,0;-.866,-6.5104,0;0,-1,0;0,-2,0;2,-2,0;1.735,2.0001,0;0,3.0104,0;-1.735,-5.0001,0;1.735,-5.0001,0;0,-6.0104,0;-1.3001,.2469,0;-1.3012,1.7514,0;1.3001,.2469,0;-1.3001,-3.2469,0;1.3002,-3.2469,0;-1.116,3.0774,0;-.616,3.9434,0;-1.299,3.7604,0;-2.3483,-4.0653,0;-2.8508,-4.9299,0;-3.0318,-4.2463,0;2.3483,-4.0653,0;2.8508,-4.9299,0;3.0318,-4.2463,0;-1.116,-6.0774,0;-.616,-6.9434,0;-1.299,-6.7604,0;.5,-1,0;-.5,-1,0;-.5,-2,0;1.7365,2.5001,0;2.1673,1.7489,0;

Duplicates CHEMBL103329_s0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103250-0000103499/CHEMBL103329_s0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103250-0000103499/CHEMBL103329_s0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103250-0000103499/CHEMBL103329_s0.sdf

Formula	C₁₉H₂₂N₂O₄
MW	342.39
InChIKey	QAVHCLCZUWMISC-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	47
Number_Heavy_Atoms	25
Number_Rings	2
Number_Bonds	48
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	6
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	2.71
logP	3.73428
PSA	86.73
MR	95.6304
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-76.06621
PM7_Total_Energy_ev	-4182.09638
PM7_Electronic_Energy_ev	-33362.33244
PM7_Dipole_Debye	6.31607
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.222
PM7_LUMO_Energy_ev	-0.211
PM7_COSMO_Area_square_ang	353.4
PM7_COSMO_Volue_cubic_ang	436.37
PM7_Electron_Affinity_ev	0.211
PM7_Ionization_Energy_ev	8.222
PM7_Energy_Gap_ev	8.011
PM7_Global_Hardness_ev	4.0055
PM7_Global_Softness_ev	0.24965672200724004
PM7_Chemical_Potential_ev	-4.2165
PM7_Electronigativity_ev	4.2165
PM7_Back_Donation_Energy_ev	-1.001375
PM7_Electrophilicity_ev	2.219307483460242
OPENEYE_Name	(2~{S})-3-(3-amino-4-methoxy-phenyl)-2-(3,4,5-trimethoxyphenyl)propanenitrile
SMILES	C(#N)C(c1cc(c(c(c1)OC)OC)OC)Cc2ccc(c(c2)N)OC
Canonical_SMILES	N#C[C@H](c1cc(OC)c(c(c1)OC)OC)Cc1ccc(c(c1)N)OC
InChI	1/C19H22N2O4/c1-22-16-6-5-12(8-15(16)21)7-14(11-20)13-9-17(23-2)19(25-4)18(10-13)24-3/h5-6,8-10,14H,7,21H2,1-4H3
InChI_3D	1S/C19H22N2O4/c1-22-16-6-5-12(8-15(16)21)7-14(11-20)13-9-17(23-2)19(25-4)18(10-13)24-3/h5-6,8-10,14H,7,21H2,1-4H3/t14-/m1/s1
AuxInfo	1/0/N:14,15,16,17,2,3,18,4,5,6,1,7,8,19,9,10,11,12,13,20,21,22,23,24,25/E:(2,3)(9,10)(17,18)(23,24)/rA:47cCCCCCCCCCCCCCCCCCCCNNOOOOHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;;;;s2d4;d5s6;s4;s3d9;s5;d6;d11s12;;;;;s7;s1s8s18;t1;s9;s10s14;s11s15;s12s16;s13s17;s2;s3;s4;s5;s6;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s19;s21;s21;/rC:1,-2,0;-.8675,.4975,0;-.8675,1.5027,0;.8675,.4975,0;-.8675,-3.4975,0;.8675,-3.4975,0;;0,-3,0;.8675,1.5027,0;0,2.0104,0;-.8675,-4.5027,0;.8675,-4.5027,0;0,-5.0104,0;-.866,3.5104,0;-2.5995,-4.4976,0;2.5995,-4.4976,0;-.866,-6.5104,0;0,-1,0;0,-2,0;2,-2,0;1.735,2.0001,0;0,3.0104,0;-1.735,-5.0001,0;1.735,-5.0001,0;0,-6.0104,0;-1.3001,.2469,0;-1.3012,1.7514,0;1.3001,.2469,0;-1.3001,-3.2469,0;1.3002,-3.2469,0;-1.116,3.0774,0;-.616,3.9434,0;-1.299,3.7604,0;-2.3483,-4.0653,0;-2.8508,-4.9299,0;-3.0318,-4.2463,0;2.3483,-4.0653,0;2.8508,-4.9299,0;3.0318,-4.2463,0;-1.116,-6.0774,0;-.616,-6.9434,0;-1.299,-6.7604,0;.5,-1,0;-.5,-1,0;-.5,-2,0;1.7365,2.5001,0;2.1673,1.7489,0;
Duplicates	CHEMBL103329_s0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103250-0000103499/CHEMBL103329_s0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103250-0000103499/CHEMBL103329_s0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103250-0000103499/CHEMBL103329_s0.sdf