CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5193238 (2535714)

Formula C₁₉H₂₁NO₃

MW 311.38

InChIKey VPVLRTFXRZEVQF-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 44

Number_Heavy_Atoms 23

Number_Rings 2

Number_Bonds 45

Rotat_Bonds 7

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 4

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 4.19

logP 4.1047

PSA 47.56

MR 93.3452

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -48.71254

PM7_Total_Energy_ev -3687.64493

PM7_Electronic_Energy_ev -27511.2728

PM7_Dipole_Debye 5.19131

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.166

PM7_LUMO_Energy_ev -0.691

PM7_COSMO_Area_square_ang 346.86

PM7_COSMO_Volue_cubic_ang 396.68

PM7_Electron_Affinity_ev 0.691

PM7_Ionization_Energy_ev 8.166

PM7_Energy_Gap_ev 7.475

PM7_Global_Hardness_ev 3.7375

PM7_Global_Softness_ev 0.26755852842809363

PM7_Chemical_Potential_ev -4.4285

PM7_Electronigativity_ev 4.4285

PM7_Back_Donation_Energy_ev -0.934375

PM7_Electrophilicity_ev 2.6236270568561872

OPENEYE_Name (~{E})-3-(2,3-dimethoxyphenyl)-1-[3-(ethylamino)phenyl]prop-2-en-1-one

SMILES c1cc(cc(c1)NCC)C(=O)C=Cc2cccc(c2OC)OC

Canonical_SMILES CCNc1cccc(c1)C(=O)/C=C/c1cccc(c1OC)OC

InChI 1/C19H21NO3/c1-4-20-16-9-5-8-15(13-16)17(21)12-11-14-7-6-10-18(22-2)19(14)23-3/h5-13,20H,4H2,1-3H3

InChI_3D 1S/C19H21NO3/c1-4-20-16-9-5-8-15(13-16)17(21)12-11-14-7-6-10-18(22-2)19(14)23-3/h5-13,20H,4H2,1-3H3/b12-11+

AuxInfo 1/0/N:16,17,18,19,1,2,4,3,5,6,13,14,7,9,8,10,15,11,12,20,21,22,23/rA:44nCCCCCCCCCCCCCCCCCCCNOOOHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;s1;s2;;s3d7;s4;d5s7;d6;d9s11;s9;w13;s8s14;;;;s16;s10s19;d15;s11s17;s12s18;s1;s2;s3;s4;s5;s6;s7;s13;s14;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s20;/rC:-.8675,.4975,0;.6379,-4.3772,0;;.6394,-3.3772,0;-.8675,1.5027,0;1.5003,-4.8836,0;.8675,1.5027,0;.8675,.4975,0;1.5121,-2.8784,0;0,2.0104,0;2.373,-4.3848,0;2.3834,-3.3797,0;1.5136,-1.8784,0;2.3803,-1.3797,0;2.3818,-.3797,0;-1.7321,4.0104,0;3.228,-5.8911,0;4.1154,-3.3873,0;-.866,3.5104,0;0,3.0104,0;3.2485,.119,0;3.2353,-4.8911,0;3.2516,-2.8835,0;-1.3001,.2469,0;.2038,-4.6253,0;0,-.5,0;.2071,-3.1259,0;-1.3012,1.7514,0;1.4973,-5.3836,0;1.3012,1.7514,0;1.0809,-1.6278,0;2.813,-1.6303,0;-1.9821,3.5774,0;-2.1651,4.2604,0;-1.4821,4.4434,0;2.728,-5.8874,0;3.728,-5.8948,0;3.2243,-6.3911,0;3.8635,-3.8192,0;4.3673,-2.9554,0;4.5473,-3.6392,0;-.616,3.9434,0;-1.116,3.0774,0;.433,3.2604,0;

Duplicates CHEMBL5193238

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193000-0005193249/CHEMBL5193238.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193000-0005193249/CHEMBL5193238.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193000-0005193249/CHEMBL5193238.sdf

Formula	C₁₉H₂₁NO₃
MW	311.38
InChIKey	VPVLRTFXRZEVQF-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	44
Number_Heavy_Atoms	23
Number_Rings	2
Number_Bonds	45
Rotat_Bonds	7
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	4
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	4.19
logP	4.1047
PSA	47.56
MR	93.3452
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-48.71254
PM7_Total_Energy_ev	-3687.64493
PM7_Electronic_Energy_ev	-27511.2728
PM7_Dipole_Debye	5.19131
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.166
PM7_LUMO_Energy_ev	-0.691
PM7_COSMO_Area_square_ang	346.86
PM7_COSMO_Volue_cubic_ang	396.68
PM7_Electron_Affinity_ev	0.691
PM7_Ionization_Energy_ev	8.166
PM7_Energy_Gap_ev	7.475
PM7_Global_Hardness_ev	3.7375
PM7_Global_Softness_ev	0.26755852842809363
PM7_Chemical_Potential_ev	-4.4285
PM7_Electronigativity_ev	4.4285
PM7_Back_Donation_Energy_ev	-0.934375
PM7_Electrophilicity_ev	2.6236270568561872
OPENEYE_Name	(~{E})-3-(2,3-dimethoxyphenyl)-1-[3-(ethylamino)phenyl]prop-2-en-1-one
SMILES	c1cc(cc(c1)NCC)C(=O)C=Cc2cccc(c2OC)OC
Canonical_SMILES	CCNc1cccc(c1)C(=O)/C=C/c1cccc(c1OC)OC
InChI	1/C19H21NO3/c1-4-20-16-9-5-8-15(13-16)17(21)12-11-14-7-6-10-18(22-2)19(14)23-3/h5-13,20H,4H2,1-3H3
InChI_3D	1S/C19H21NO3/c1-4-20-16-9-5-8-15(13-16)17(21)12-11-14-7-6-10-18(22-2)19(14)23-3/h5-13,20H,4H2,1-3H3/b12-11+
AuxInfo	1/0/N:16,17,18,19,1,2,4,3,5,6,13,14,7,9,8,10,15,11,12,20,21,22,23/rA:44nCCCCCCCCCCCCCCCCCCCNOOOHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;s1;s2;;s3d7;s4;d5s7;d6;d9s11;s9;w13;s8s14;;;;s16;s10s19;d15;s11s17;s12s18;s1;s2;s3;s4;s5;s6;s7;s13;s14;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s20;/rC:-.8675,.4975,0;.6379,-4.3772,0;;.6394,-3.3772,0;-.8675,1.5027,0;1.5003,-4.8836,0;.8675,1.5027,0;.8675,.4975,0;1.5121,-2.8784,0;0,2.0104,0;2.373,-4.3848,0;2.3834,-3.3797,0;1.5136,-1.8784,0;2.3803,-1.3797,0;2.3818,-.3797,0;-1.7321,4.0104,0;3.228,-5.8911,0;4.1154,-3.3873,0;-.866,3.5104,0;0,3.0104,0;3.2485,.119,0;3.2353,-4.8911,0;3.2516,-2.8835,0;-1.3001,.2469,0;.2038,-4.6253,0;0,-.5,0;.2071,-3.1259,0;-1.3012,1.7514,0;1.4973,-5.3836,0;1.3012,1.7514,0;1.0809,-1.6278,0;2.813,-1.6303,0;-1.9821,3.5774,0;-2.1651,4.2604,0;-1.4821,4.4434,0;2.728,-5.8874,0;3.728,-5.8948,0;3.2243,-6.3911,0;3.8635,-3.8192,0;4.3673,-2.9554,0;4.5473,-3.6392,0;-.616,3.9434,0;-1.116,3.0774,0;.433,3.2604,0;
Duplicates	CHEMBL5193238
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193000-0005193249/CHEMBL5193238.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193000-0005193249/CHEMBL5193238.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193000-0005193249/CHEMBL5193238.sdf