CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL106320 (6646)

Formula C₁₈H₂₀N₂O₃

MW 312.37

InChIKey XHALGCGPVIDYCD-UYBDAZJANA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 43

Number_Heavy_Atoms 23

Number_Rings 2

Number_Bonds 44

Rotat_Bonds 7

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 5

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 4.76

logP 3.679

PSA 70.92

MR 90.7052

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -46.9908

PM7_Total_Energy_ev -3737.80103

PM7_Electronic_Energy_ev -25883.7302

PM7_Dipole_Debye 4.00873

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.874

PM7_LUMO_Energy_ev -0.696

PM7_COSMO_Area_square_ang 359.94

PM7_COSMO_Volue_cubic_ang 384.1

PM7_Electron_Affinity_ev 0.696

PM7_Ionization_Energy_ev 8.874

PM7_Energy_Gap_ev 8.178

PM7_Global_Hardness_ev 4.089

PM7_Global_Softness_ev 0.24455857177794083

PM7_Chemical_Potential_ev -4.785

PM7_Electronigativity_ev 4.785

PM7_Back_Donation_Energy_ev -1.02225

PM7_Electrophilicity_ev 2.7997340425531916

OPENEYE_Name 4-hydroxy-~{N}-[(~{E})-(4-isopropylphenyl)methyleneamino]-3-methoxy-benzamide

SMILES c1cc(ccc1C=NNC(=O)c2ccc(c(c2)OC)O)C(C)C

Canonical_SMILES COc1cc(ccc1O)C(=O)N/N=C/c1ccc(cc1)C(C)C

InChI 1/C18H20N2O3/c1-12(2)14-6-4-13(5-7-14)11-19-20-18(22)15-8-9-16(21)17(10-15)23-3/h4-12,21H,1-3H3,(H,20,22)/f/h20H

InChI_3D 1S/C18H20N2O3/c1-12(2)14-6-4-13(5-7-14)11-19-20-18(22)15-8-9-16(21)17(10-15)23-3/h4-12,21H,1-3H3,(H,20,22)/b19-11+

AuxInfo 1/1/N:15,16,17,1,2,4,5,3,6,7,13,18,8,10,9,11,12,14,19,20,22,21,23/E:(1,2)(4,5)(6,7)/F:m/E:m/rA:43nCCCCCCCCCCCCCCCCCCNNOOOHHHHHHHHHHHHHHHHHHHH/rB:;;d1;s2;d3;;s1d2;s3d7;s4d5;s6;s7d11;s8;s9;;;;s10s15s16;w13;s14s19;d14;s11;s12s17;s1;s2;s3;s4;s5;s6;s7;s13;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s20;s22;/rC:-.8675,.4975,0;.8675,.4975,0;2.5974,-4.5013,0;-.8675,1.5027,0;.8675,1.5027,0;2.6017,-5.5013,0;.8623,-4.5039,0;;1.7321,-4,0;0,2.0104,0;1.7319,-6.0052,0;.8578,-5.509,0;0,-1,0;1.7321,-3,0;-1,3.0104,0;1,3.0104,0;-.0061,-7.0103,0;0,3.0104,0;.866,-1.5,0;.866,-2.5,0;2.5981,-2.5,0;1.7363,-7.0051,0;-.0075,-6.0103,0;-1.3001,.2469,0;1.3001,.2469,0;3.03,-4.2506,0;-1.3012,1.7514,0;1.3012,1.7514,0;3.0355,-5.75,0;.4296,-4.2532,0;-.433,-1.25,0;-1,2.5104,0;-1,3.5104,0;-1.5,3.0104,0;1,3.5104,0;1.5,3.0104,0;1,2.5104,0;.4939,-7.0095,0;-.5061,-7.011,0;-.0053,-7.5103,0;0,3.5104,0;.433,-2.75,0;2.1704,-7.2532,0;

Duplicates CHEMBL106320

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106250-0000106499/CHEMBL106320.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106250-0000106499/CHEMBL106320.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106250-0000106499/CHEMBL106320.sdf

Formula	C₁₈H₂₀N₂O₃
MW	312.37
InChIKey	XHALGCGPVIDYCD-UYBDAZJANA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	43
Number_Heavy_Atoms	23
Number_Rings	2
Number_Bonds	44
Rotat_Bonds	7
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	5
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	4.76
logP	3.679
PSA	70.92
MR	90.7052
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-46.9908
PM7_Total_Energy_ev	-3737.80103
PM7_Electronic_Energy_ev	-25883.7302
PM7_Dipole_Debye	4.00873
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.874
PM7_LUMO_Energy_ev	-0.696
PM7_COSMO_Area_square_ang	359.94
PM7_COSMO_Volue_cubic_ang	384.1
PM7_Electron_Affinity_ev	0.696
PM7_Ionization_Energy_ev	8.874
PM7_Energy_Gap_ev	8.178
PM7_Global_Hardness_ev	4.089
PM7_Global_Softness_ev	0.24455857177794083
PM7_Chemical_Potential_ev	-4.785
PM7_Electronigativity_ev	4.785
PM7_Back_Donation_Energy_ev	-1.02225
PM7_Electrophilicity_ev	2.7997340425531916
OPENEYE_Name	4-hydroxy-~{N}-[(~{E})-(4-isopropylphenyl)methyleneamino]-3-methoxy-benzamide
SMILES	c1cc(ccc1C=NNC(=O)c2ccc(c(c2)OC)O)C(C)C
Canonical_SMILES	COc1cc(ccc1O)C(=O)N/N=C/c1ccc(cc1)C(C)C
InChI	1/C18H20N2O3/c1-12(2)14-6-4-13(5-7-14)11-19-20-18(22)15-8-9-16(21)17(10-15)23-3/h4-12,21H,1-3H3,(H,20,22)/f/h20H
InChI_3D	1S/C18H20N2O3/c1-12(2)14-6-4-13(5-7-14)11-19-20-18(22)15-8-9-16(21)17(10-15)23-3/h4-12,21H,1-3H3,(H,20,22)/b19-11+
AuxInfo	1/1/N:15,16,17,1,2,4,5,3,6,7,13,18,8,10,9,11,12,14,19,20,22,21,23/E:(1,2)(4,5)(6,7)/F:m/E:m/rA:43nCCCCCCCCCCCCCCCCCCNNOOOHHHHHHHHHHHHHHHHHHHH/rB:;;d1;s2;d3;;s1d2;s3d7;s4d5;s6;s7d11;s8;s9;;;;s10s15s16;w13;s14s19;d14;s11;s12s17;s1;s2;s3;s4;s5;s6;s7;s13;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s20;s22;/rC:-.8675,.4975,0;.8675,.4975,0;2.5974,-4.5013,0;-.8675,1.5027,0;.8675,1.5027,0;2.6017,-5.5013,0;.8623,-4.5039,0;;1.7321,-4,0;0,2.0104,0;1.7319,-6.0052,0;.8578,-5.509,0;0,-1,0;1.7321,-3,0;-1,3.0104,0;1,3.0104,0;-.0061,-7.0103,0;0,3.0104,0;.866,-1.5,0;.866,-2.5,0;2.5981,-2.5,0;1.7363,-7.0051,0;-.0075,-6.0103,0;-1.3001,.2469,0;1.3001,.2469,0;3.03,-4.2506,0;-1.3012,1.7514,0;1.3012,1.7514,0;3.0355,-5.75,0;.4296,-4.2532,0;-.433,-1.25,0;-1,2.5104,0;-1,3.5104,0;-1.5,3.0104,0;1,3.5104,0;1.5,3.0104,0;1,2.5104,0;.4939,-7.0095,0;-.5061,-7.011,0;-.0053,-7.5103,0;0,3.5104,0;.433,-2.75,0;2.1704,-7.2532,0;
Duplicates	CHEMBL106320
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106250-0000106499/CHEMBL106320.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106250-0000106499/CHEMBL106320.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106250-0000106499/CHEMBL106320.sdf