CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL102944 (3054)

Formula C₁₉H₂₀N₂O₃

MW 324.38

InChIKey JRMRAZVHMPIBQF-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 5

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 5

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 3.63

logP 4.24838

PSA 77.5

MR 95.2144

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -26.52645

PM7_Total_Energy_ev -3859.81535

PM7_Electronic_Energy_ev -30146.28573

PM7_Dipole_Debye 7.28315

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.504

PM7_LUMO_Energy_ev -0.734

PM7_COSMO_Area_square_ang 341.1

PM7_COSMO_Volue_cubic_ang 410.68

PM7_Electron_Affinity_ev 0.734

PM7_Ionization_Energy_ev 8.504

PM7_Energy_Gap_ev 7.77

PM7_Global_Hardness_ev 3.885

PM7_Global_Softness_ev 0.2574002574002574

PM7_Chemical_Potential_ev -4.619

PM7_Electronigativity_ev 4.619

PM7_Back_Donation_Energy_ev -0.97125

PM7_Electrophilicity_ev 2.7458379665379664

OPENEYE_Name (~{E})-3-(3-amino-4-methyl-phenyl)-2-(3,4,5-trimethoxyphenyl)prop-2-enenitrile

SMILES C(#N)C(=Cc1ccc(c(c1)N)C)c2cc(c(c(c2)OC)OC)OC

Canonical_SMILES N#C/C(=C/c1ccc(c(c1)N)C)/c1cc(OC)c(c(c1)OC)OC

InChI 1/C19H20N2O3/c1-12-5-6-13(8-16(12)21)7-15(11-20)14-9-17(22-2)19(24-4)18(10-14)23-3/h5-10H,21H2,1-4H3

InChI_3D 1S/C19H20N2O3/c1-12-5-6-13(8-16(12)21)7-15(11-20)14-9-17(22-2)19(24-4)18(10-14)23-3/h5-10H,21H2,1-4H3/b15-7-

AuxInfo 1/0/N:16,17,18,19,3,2,14,4,5,6,1,9,7,8,15,10,11,12,13,20,21,22,23,24/E:(2,3)(9,10)(17,18)(22,23)/rA:44nCCCCCCCCCCCCCCCCCCCNNOOOHHHHHHHHHHHHHHHHHHHH/rB:;d2;;;;s2d4;d5s6;s3;s4d9;s5;d6;d11s12;s7;s1s8w14;s9;;;;t1;s10;s11s17;s12s18;s13s19;s2;s3;s4;s5;s6;s14;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s21;s21;/rC:.8646,-1.5025,0;;-.8675,.4975,0;.8675,1.5027,0;2.5923,-2.505,0;3.462,-1.0037,0;.8675,.4975,0;2.5966,-1.505,0;-.8675,1.5027,0;0,2.0104,0;3.4621,-3.0089,0;4.3318,-1.5076,0;4.3362,-2.5127,0;1.7328,-.0038,0;1.7313,-1.0038,0;-1.735,2.0001,0;2.5895,-4.5051,0;5.1955,-.0063,0;5.2001,-4.014,0;-.0022,-2.0012,0;0,3.0104,0;3.4577,-4.0089,0;5.197,-1.0063,0;5.2015,-3.014,0;0,-.5,0;-1.3001,.2469,0;1.3012,1.7514,0;2.1586,-2.7538,0;3.462,-.5037,0;2.1662,.2456,0;-1.9837,1.5664,0;-1.4863,2.4339,0;-2.1687,2.2489,0;2.3414,-4.071,0;2.1554,-4.7532,0;2.8376,-4.9392,0;5.6955,-.0056,0;4.6955,-.0071,0;5.1948,.4937,0;4.7001,-4.0133,0;5.7001,-4.0147,0;5.1994,-4.514,0;-.433,3.2604,0;.433,3.2604,0;

Duplicates CHEMBL102944;CHEMBL320679;CHEMBL554827_m2

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102750-0000102999/CHEMBL102944.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102750-0000102999/CHEMBL102944.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102750-0000102999/CHEMBL102944.sdf

Formula	C₁₉H₂₀N₂O₃
MW	324.38
InChIKey	JRMRAZVHMPIBQF-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	5
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	5
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	3.63
logP	4.24838
PSA	77.5
MR	95.2144
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-26.52645
PM7_Total_Energy_ev	-3859.81535
PM7_Electronic_Energy_ev	-30146.28573
PM7_Dipole_Debye	7.28315
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.504
PM7_LUMO_Energy_ev	-0.734
PM7_COSMO_Area_square_ang	341.1
PM7_COSMO_Volue_cubic_ang	410.68
PM7_Electron_Affinity_ev	0.734
PM7_Ionization_Energy_ev	8.504
PM7_Energy_Gap_ev	7.77
PM7_Global_Hardness_ev	3.885
PM7_Global_Softness_ev	0.2574002574002574
PM7_Chemical_Potential_ev	-4.619
PM7_Electronigativity_ev	4.619
PM7_Back_Donation_Energy_ev	-0.97125
PM7_Electrophilicity_ev	2.7458379665379664
OPENEYE_Name	(~{E})-3-(3-amino-4-methyl-phenyl)-2-(3,4,5-trimethoxyphenyl)prop-2-enenitrile
SMILES	C(#N)C(=Cc1ccc(c(c1)N)C)c2cc(c(c(c2)OC)OC)OC
Canonical_SMILES	N#C/C(=C/c1ccc(c(c1)N)C)/c1cc(OC)c(c(c1)OC)OC
InChI	1/C19H20N2O3/c1-12-5-6-13(8-16(12)21)7-15(11-20)14-9-17(22-2)19(24-4)18(10-14)23-3/h5-10H,21H2,1-4H3
InChI_3D	1S/C19H20N2O3/c1-12-5-6-13(8-16(12)21)7-15(11-20)14-9-17(22-2)19(24-4)18(10-14)23-3/h5-10H,21H2,1-4H3/b15-7-
AuxInfo	1/0/N:16,17,18,19,3,2,14,4,5,6,1,9,7,8,15,10,11,12,13,20,21,22,23,24/E:(2,3)(9,10)(17,18)(22,23)/rA:44nCCCCCCCCCCCCCCCCCCCNNOOOHHHHHHHHHHHHHHHHHHHH/rB:;d2;;;;s2d4;d5s6;s3;s4d9;s5;d6;d11s12;s7;s1s8w14;s9;;;;t1;s10;s11s17;s12s18;s13s19;s2;s3;s4;s5;s6;s14;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s21;s21;/rC:.8646,-1.5025,0;;-.8675,.4975,0;.8675,1.5027,0;2.5923,-2.505,0;3.462,-1.0037,0;.8675,.4975,0;2.5966,-1.505,0;-.8675,1.5027,0;0,2.0104,0;3.4621,-3.0089,0;4.3318,-1.5076,0;4.3362,-2.5127,0;1.7328,-.0038,0;1.7313,-1.0038,0;-1.735,2.0001,0;2.5895,-4.5051,0;5.1955,-.0063,0;5.2001,-4.014,0;-.0022,-2.0012,0;0,3.0104,0;3.4577,-4.0089,0;5.197,-1.0063,0;5.2015,-3.014,0;0,-.5,0;-1.3001,.2469,0;1.3012,1.7514,0;2.1586,-2.7538,0;3.462,-.5037,0;2.1662,.2456,0;-1.9837,1.5664,0;-1.4863,2.4339,0;-2.1687,2.2489,0;2.3414,-4.071,0;2.1554,-4.7532,0;2.8376,-4.9392,0;5.6955,-.0056,0;4.6955,-.0071,0;5.1948,.4937,0;4.7001,-4.0133,0;5.7001,-4.0147,0;5.1994,-4.514,0;-.433,3.2604,0;.433,3.2604,0;
Duplicates	CHEMBL102944;CHEMBL320679;CHEMBL554827_m2
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102750-0000102999/CHEMBL102944.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102750-0000102999/CHEMBL102944.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102750-0000102999/CHEMBL102944.sdf