CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5197336 (2540205)

Formula C₂₀H₂₃NO₃

MW 325.41

InChIKey OLBHDTITCOSYQX-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 47

Number_Heavy_Atoms 24

Number_Rings 2

Number_Bonds 48

Rotat_Bonds 7

Unbranched_Chain 2

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 4.72

logP 4.4932

PSA 47.56

MR 98.1522

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -56.99294

PM7_Total_Energy_ev -3837.70668

PM7_Electronic_Energy_ev -29921.07188

PM7_Dipole_Debye 5.18512

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.188

PM7_LUMO_Energy_ev -0.692

PM7_COSMO_Area_square_ang 356.41

PM7_COSMO_Volue_cubic_ang 425.89

PM7_Electron_Affinity_ev 0.692

PM7_Ionization_Energy_ev 8.188

PM7_Energy_Gap_ev 7.496

PM7_Global_Hardness_ev 3.748

PM7_Global_Softness_ev 0.26680896478121663

PM7_Chemical_Potential_ev -4.44

PM7_Electronigativity_ev 4.44

PM7_Back_Donation_Energy_ev -0.937

PM7_Electrophilicity_ev 2.629882604055496

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

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

Canonical_SMILES COc1c(cccc1OC)/C=C/C(=O)c1cccc(c1)NC(C)C

InChI 1/C20H23NO3/c1-14(2)21-17-9-5-8-16(13-17)18(22)12-11-15-7-6-10-19(23-3)20(15)24-4/h5-14,21H,1-4H3

InChI_3D 1S/C20H23NO3/c1-14(2)21-17-9-5-8-16(13-17)18(22)12-11-15-7-6-10-19(23-3)20(15)24-4/h5-14,21H,1-4H3/b12-11+

AuxInfo 1/0/N:16,17,18,19,1,2,4,3,5,6,13,14,7,20,9,8,10,15,11,12,21,22,23,24/E:(1,2)/rA:47nCCCCCCCCCCCCCCCCCCCCNOOOHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;s1;s2;;s3d7;s4;d5s7;d6;d9s11;s9;w13;s8s14;;;;;s16s17;s10s20;d15;s11s18;s12s19;s1;s2;s3;s4;s5;s6;s7;s13;s14;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s21;/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;-1.366,3.3944,0;-.366,5.1264,0;3.228,-5.8911,0;4.1154,-3.3873,0;-.866,4.2604,0;0,3.7604,0;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;-.933,3.1444,0;-1.799,3.6444,0;-1.616,2.9614,0;.067,4.8764,0;-.799,5.3764,0;-.116,5.5594,0;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;-1.299,4.5104,0;.433,4.0104,0;

Duplicates CHEMBL5197336

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197250-0005197499/CHEMBL5197336.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197250-0005197499/CHEMBL5197336.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197250-0005197499/CHEMBL5197336.sdf

Formula	C₂₀H₂₃NO₃
MW	325.41
InChIKey	OLBHDTITCOSYQX-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	47
Number_Heavy_Atoms	24
Number_Rings	2
Number_Bonds	48
Rotat_Bonds	7
Unbranched_Chain	2
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	4.72
logP	4.4932
PSA	47.56
MR	98.1522
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-56.99294
PM7_Total_Energy_ev	-3837.70668
PM7_Electronic_Energy_ev	-29921.07188
PM7_Dipole_Debye	5.18512
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.188
PM7_LUMO_Energy_ev	-0.692
PM7_COSMO_Area_square_ang	356.41
PM7_COSMO_Volue_cubic_ang	425.89
PM7_Electron_Affinity_ev	0.692
PM7_Ionization_Energy_ev	8.188
PM7_Energy_Gap_ev	7.496
PM7_Global_Hardness_ev	3.748
PM7_Global_Softness_ev	0.26680896478121663
PM7_Chemical_Potential_ev	-4.44
PM7_Electronigativity_ev	4.44
PM7_Back_Donation_Energy_ev	-0.937
PM7_Electrophilicity_ev	2.629882604055496
OPENEYE_Name	(~{E})-3-(2,3-dimethoxyphenyl)-1-[3-(isopropylamino)phenyl]prop-2-en-1-one
SMILES	c1cc(cc(c1)NC(C)C)C(=O)C=Cc2cccc(c2OC)OC
Canonical_SMILES	COc1c(cccc1OC)/C=C/C(=O)c1cccc(c1)NC(C)C
InChI	1/C20H23NO3/c1-14(2)21-17-9-5-8-16(13-17)18(22)12-11-15-7-6-10-19(23-3)20(15)24-4/h5-14,21H,1-4H3
InChI_3D	1S/C20H23NO3/c1-14(2)21-17-9-5-8-16(13-17)18(22)12-11-15-7-6-10-19(23-3)20(15)24-4/h5-14,21H,1-4H3/b12-11+
AuxInfo	1/0/N:16,17,18,19,1,2,4,3,5,6,13,14,7,20,9,8,10,15,11,12,21,22,23,24/E:(1,2)/rA:47nCCCCCCCCCCCCCCCCCCCCNOOOHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;s1;s2;;s3d7;s4;d5s7;d6;d9s11;s9;w13;s8s14;;;;;s16s17;s10s20;d15;s11s18;s12s19;s1;s2;s3;s4;s5;s6;s7;s13;s14;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s21;/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;-1.366,3.3944,0;-.366,5.1264,0;3.228,-5.8911,0;4.1154,-3.3873,0;-.866,4.2604,0;0,3.7604,0;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;-.933,3.1444,0;-1.799,3.6444,0;-1.616,2.9614,0;.067,4.8764,0;-.799,5.3764,0;-.116,5.5594,0;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;-1.299,4.5104,0;.433,4.0104,0;
Duplicates	CHEMBL5197336
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197250-0005197499/CHEMBL5197336.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197250-0005197499/CHEMBL5197336.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197250-0005197499/CHEMBL5197336.sdf