CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5196998 (2539846)

Formula C₂₁H₂₀N₂O₃

MW 348.4

InChIKey MMJUJYOIYOJEPL-MPIMZMORNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 46

Number_Heavy_Atoms 26

Number_Rings 3

Number_Bonds 48

Rotat_Bonds 7

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 5

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 1

XLogP3 0

XLogP 5.56

logP 3.9407

PSA 59.92

MR 102.686

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -12.48734

PM7_Total_Energy_ev -4105.49268

PM7_Electronic_Energy_ev -31037.14205

PM7_Dipole_Debye 5.81469

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.282

PM7_LUMO_Energy_ev -1.15

PM7_COSMO_Area_square_ang 377.36

PM7_COSMO_Volue_cubic_ang 415.35

PM7_Electron_Affinity_ev 1.15

PM7_Ionization_Energy_ev 8.282

PM7_Energy_Gap_ev 7.132

PM7_Global_Hardness_ev 3.566

PM7_Global_Softness_ev 0.28042624789680315

PM7_Chemical_Potential_ev -4.716

PM7_Electronigativity_ev 4.716

PM7_Back_Donation_Energy_ev -0.8915

PM7_Electrophilicity_ev 3.1184318564217612

OPENEYE_Name ~{N}-[(~{E})-(3,4-dimethoxyphenyl)methyleneamino]-2-(1-naphthyl)acetamide

SMILES c1ccc2c(c1)cccc2CC(=O)NN=Cc3ccc(c(c3)OC)OC

Canonical_SMILES COc1cc(/C=N/NC(=O)Cc2cccc3c2cccc3)ccc1OC

InChI 1/C21H20N2O3/c1-25-19-11-10-15(12-20(19)26-2)14-22-23-21(24)13-17-8-5-7-16-6-3-4-9-18(16)17/h3-12,14H,13H2,1-2H3,(H,23,24)/f/h23H

InChI_3D 1S/C21H20N2O3/c1-25-19-11-10-15(12-20(19)26-2)14-22-23-21(24)13-17-8-5-7-16-6-3-4-9-18(16)17/h3-12,14H,13H2,1-2H3,(H,23,24)/b22-14+

AuxInfo 1/1/N:19,20,1,2,3,4,6,8,5,7,9,10,21,17,13,11,14,12,15,16,18,22,23,24,25,26/F:m/rA:46nCCCCCCCCCCCCCCCCCCCCCNNOOOHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;s2;d3;;s3;d7;;d4s6;d5s11;s7d10;d8s12;s9;s10d15;s13;;;;s14s18;w17;s18s22;d18;s15s19;s16s20;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s17;s19;s19;s19;s20;s20;s20;s21;s21;s23;/rC:;0,1.0057,0;3.4748,.0022,0;.8679,-.4978,0;.8679,1.5135,0;2.6038,-.4989,0;3.4532,7.016,0;3.4735,1.0079,0;3.4462,8.016,0;5.1883,7.0232,0;1.7371,0,0;1.7358,1.0057,0;4.3199,6.517,0;2.6012,1.5124,0;4.3146,8.5222,0;5.1901,8.0283,0;4.3226,5.517,0;2.5959,3.5124,0;3.438,10.016,0;6.05,9.5319,0;2.5985,2.5124,0;3.4579,5.0147,0;3.4605,4.0147,0;1.7285,4.0101,0;4.3076,9.5221,0;6.0541,8.5319,0;-.4327,-.2506,0;-.4337,1.2544,0;3.9078,-.2478,0;.8677,-.9978,0;.8679,2.0135,0;2.6037,-.9989,0;3.0212,6.7642,0;3.9064,1.258,0;3.0118,8.2636,0;5.6216,6.7737,0;4.7562,5.2682,0;3.1911,9.5812,0;3.685,10.4508,0;3.0033,10.2629,0;5.55,9.5298,0;6.55,9.534,0;6.0479,10.0319,0;3.0985,2.5137,0;2.0985,2.5111,0;3.8942,3.7659,0;

Duplicates CHEMBL5196998

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196750-0005196999/CHEMBL5196998.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196750-0005196999/CHEMBL5196998.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196750-0005196999/CHEMBL5196998.sdf

Formula	C₂₁H₂₀N₂O₃
MW	348.4
InChIKey	MMJUJYOIYOJEPL-MPIMZMORNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	46
Number_Heavy_Atoms	26
Number_Rings	3
Number_Bonds	48
Rotat_Bonds	7
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	5
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	1
XLogP3	0
XLogP	5.56
logP	3.9407
PSA	59.92
MR	102.686
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-12.48734
PM7_Total_Energy_ev	-4105.49268
PM7_Electronic_Energy_ev	-31037.14205
PM7_Dipole_Debye	5.81469
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.282
PM7_LUMO_Energy_ev	-1.15
PM7_COSMO_Area_square_ang	377.36
PM7_COSMO_Volue_cubic_ang	415.35
PM7_Electron_Affinity_ev	1.15
PM7_Ionization_Energy_ev	8.282
PM7_Energy_Gap_ev	7.132
PM7_Global_Hardness_ev	3.566
PM7_Global_Softness_ev	0.28042624789680315
PM7_Chemical_Potential_ev	-4.716
PM7_Electronigativity_ev	4.716
PM7_Back_Donation_Energy_ev	-0.8915
PM7_Electrophilicity_ev	3.1184318564217612
OPENEYE_Name	~{N}-[(~{E})-(3,4-dimethoxyphenyl)methyleneamino]-2-(1-naphthyl)acetamide
SMILES	c1ccc2c(c1)cccc2CC(=O)NN=Cc3ccc(c(c3)OC)OC
Canonical_SMILES	COc1cc(/C=N/NC(=O)Cc2cccc3c2cccc3)ccc1OC
InChI	1/C21H20N2O3/c1-25-19-11-10-15(12-20(19)26-2)14-22-23-21(24)13-17-8-5-7-16-6-3-4-9-18(16)17/h3-12,14H,13H2,1-2H3,(H,23,24)/f/h23H
InChI_3D	1S/C21H20N2O3/c1-25-19-11-10-15(12-20(19)26-2)14-22-23-21(24)13-17-8-5-7-16-6-3-4-9-18(16)17/h3-12,14H,13H2,1-2H3,(H,23,24)/b22-14+
AuxInfo	1/1/N:19,20,1,2,3,4,6,8,5,7,9,10,21,17,13,11,14,12,15,16,18,22,23,24,25,26/F:m/rA:46nCCCCCCCCCCCCCCCCCCCCCNNOOOHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;s2;d3;;s3;d7;;d4s6;d5s11;s7d10;d8s12;s9;s10d15;s13;;;;s14s18;w17;s18s22;d18;s15s19;s16s20;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s17;s19;s19;s19;s20;s20;s20;s21;s21;s23;/rC:;0,1.0057,0;3.4748,.0022,0;.8679,-.4978,0;.8679,1.5135,0;2.6038,-.4989,0;3.4532,7.016,0;3.4735,1.0079,0;3.4462,8.016,0;5.1883,7.0232,0;1.7371,0,0;1.7358,1.0057,0;4.3199,6.517,0;2.6012,1.5124,0;4.3146,8.5222,0;5.1901,8.0283,0;4.3226,5.517,0;2.5959,3.5124,0;3.438,10.016,0;6.05,9.5319,0;2.5985,2.5124,0;3.4579,5.0147,0;3.4605,4.0147,0;1.7285,4.0101,0;4.3076,9.5221,0;6.0541,8.5319,0;-.4327,-.2506,0;-.4337,1.2544,0;3.9078,-.2478,0;.8677,-.9978,0;.8679,2.0135,0;2.6037,-.9989,0;3.0212,6.7642,0;3.9064,1.258,0;3.0118,8.2636,0;5.6216,6.7737,0;4.7562,5.2682,0;3.1911,9.5812,0;3.685,10.4508,0;3.0033,10.2629,0;5.55,9.5298,0;6.55,9.534,0;6.0479,10.0319,0;3.0985,2.5137,0;2.0985,2.5111,0;3.8942,3.7659,0;
Duplicates	CHEMBL5196998
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196750-0005196999/CHEMBL5196998.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196750-0005196999/CHEMBL5196998.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196750-0005196999/CHEMBL5196998.sdf