CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5192373 (2534745)

Formula C₂₀H₂₁NO₆

MW 371.39

InChIKey HLMVNOBNHPACKM-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 48

Number_Heavy_Atoms 27

Number_Rings 2

Number_Bonds 49

Rotat_Bonds 10

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 7

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 2.71

logP 2.593

PSA 77.46

MR 101.103

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -105.8009

PM7_Total_Energy_ev -4694.12371

PM7_Electronic_Energy_ev -37260.44149

PM7_Dipole_Debye 5.27462

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.575

PM7_LUMO_Energy_ev -0.307

PM7_COSMO_Area_square_ang 381.95

PM7_COSMO_Volue_cubic_ang 450.46

PM7_Electron_Affinity_ev 0.307

PM7_Ionization_Energy_ev 8.575

PM7_Energy_Gap_ev 8.268

PM7_Global_Hardness_ev 4.134

PM7_Global_Softness_ev 0.24189646831156264

PM7_Chemical_Potential_ev -4.441

PM7_Electronigativity_ev 4.441

PM7_Back_Donation_Energy_ev -1.0335

PM7_Electrophilicity_ev 2.3853992501209484

OPENEYE_Name ~{N}-[(3-hydroxy-4-methoxy-phenyl)methyl]-~{N}-(3,4,5-trimethoxyphenyl)prop-2-ynamide

SMILES C#CC(=O)N(c1cc(c(c(c1)OC)OC)OC)Cc2ccc(c(c2)O)OC

Canonical_SMILES C#CC(=O)N(c1cc(OC)c(c(c1)OC)OC)Cc1ccc(c(c1)O)OC

InChI 1/C20H21NO6/c1-6-19(23)21(12-13-7-8-16(24-2)15(22)9-13)14-10-17(25-3)20(27-5)18(11-14)26-4/h1,7-11,22H,12H2,2-5H3

InChI_3D 1S/C20H21NO6/c1-6-19(23)21(12-13-7-8-16(24-2)15(22)9-13)14-10-17(25-3)20(27-5)18(11-14)26-4/h1,7-11,22H,12H2,2-5H3

AuxInfo 1/0/N:1,16,17,18,19,2,3,4,5,6,7,20,8,9,11,10,12,13,15,14,21,23,22,24,25,26,27/E:(3,4)(10,11)(17,18)(25,26)/rA:48nCCCCCCCCCCCCCCCCCCCCNOOOOOOHHHHHHHHHHHHHHHHHHHHH/rB:t1;;d3;;;;s3d5;d6s7;s4;s5d10;s6;d7;d12s13;s2;;;;;s8;s9s15s20;d15;s11;s10s16;s12s17;s13s18;s14s19;s1;s3;s4;s5;s6;s7;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s23;/rC:5.1954,-1.0088,0;4.3301,-.5075,0;;-.8675,.4975,0;.8675,1.5027,0;3.4634,-2.0038,0;1.7284,-2.0013,0;.8675,.4975,0;2.5966,-1.505,0;-.8675,1.5027,0;0,2.0104,0;3.462,-3.009,0;1.727,-3.0065,0;2.5937,-3.5154,0;3.4648,-.0063,0;-2.3886,3.3732,0;5.194,-3.0064,0;.8544,-4.5026,0;3.4576,-5.0167,0;1.7328,-.0038,0;2.5981,-.505,0;3.4663,.9937,0;0,3.0104,0;-2.3856,2.3732,0;4.3287,-3.5077,0;.8588,-3.5026,0;2.5923,-4.5154,0;5.6281,-1.2594,0;0,-.5,0;-1.3001,.2469,0;1.3012,1.7514,0;3.8964,-1.7538,0;1.2961,-1.75,0;-1.8886,3.3747,0;-2.8886,3.3717,0;-2.39,3.8732,0;4.9434,-2.5737,0;5.4447,-3.439,0;5.6267,-2.7557,0;1.3543,-4.5048,0;.3544,-4.5004,0;.8522,-5.0026,0;3.7082,-4.584,0;3.207,-5.4493,0;3.8902,-5.2673,0;1.9834,.4289,0;1.4822,-.4364,0;.433,3.2604,0;

Duplicates CHEMBL5192373

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192250-0005192499/CHEMBL5192373.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192250-0005192499/CHEMBL5192373.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192250-0005192499/CHEMBL5192373.sdf

Formula	C₂₀H₂₁NO₆
MW	371.39
InChIKey	HLMVNOBNHPACKM-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	48
Number_Heavy_Atoms	27
Number_Rings	2
Number_Bonds	49
Rotat_Bonds	10
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	7
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	2.71
logP	2.593
PSA	77.46
MR	101.103
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-105.8009
PM7_Total_Energy_ev	-4694.12371
PM7_Electronic_Energy_ev	-37260.44149
PM7_Dipole_Debye	5.27462
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.575
PM7_LUMO_Energy_ev	-0.307
PM7_COSMO_Area_square_ang	381.95
PM7_COSMO_Volue_cubic_ang	450.46
PM7_Electron_Affinity_ev	0.307
PM7_Ionization_Energy_ev	8.575
PM7_Energy_Gap_ev	8.268
PM7_Global_Hardness_ev	4.134
PM7_Global_Softness_ev	0.24189646831156264
PM7_Chemical_Potential_ev	-4.441
PM7_Electronigativity_ev	4.441
PM7_Back_Donation_Energy_ev	-1.0335
PM7_Electrophilicity_ev	2.3853992501209484
OPENEYE_Name	~{N}-[(3-hydroxy-4-methoxy-phenyl)methyl]-~{N}-(3,4,5-trimethoxyphenyl)prop-2-ynamide
SMILES	C#CC(=O)N(c1cc(c(c(c1)OC)OC)OC)Cc2ccc(c(c2)O)OC
Canonical_SMILES	C#CC(=O)N(c1cc(OC)c(c(c1)OC)OC)Cc1ccc(c(c1)O)OC
InChI	1/C20H21NO6/c1-6-19(23)21(12-13-7-8-16(24-2)15(22)9-13)14-10-17(25-3)20(27-5)18(11-14)26-4/h1,7-11,22H,12H2,2-5H3
InChI_3D	1S/C20H21NO6/c1-6-19(23)21(12-13-7-8-16(24-2)15(22)9-13)14-10-17(25-3)20(27-5)18(11-14)26-4/h1,7-11,22H,12H2,2-5H3
AuxInfo	1/0/N:1,16,17,18,19,2,3,4,5,6,7,20,8,9,11,10,12,13,15,14,21,23,22,24,25,26,27/E:(3,4)(10,11)(17,18)(25,26)/rA:48nCCCCCCCCCCCCCCCCCCCCNOOOOOOHHHHHHHHHHHHHHHHHHHHH/rB:t1;;d3;;;;s3d5;d6s7;s4;s5d10;s6;d7;d12s13;s2;;;;;s8;s9s15s20;d15;s11;s10s16;s12s17;s13s18;s14s19;s1;s3;s4;s5;s6;s7;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s23;/rC:5.1954,-1.0088,0;4.3301,-.5075,0;;-.8675,.4975,0;.8675,1.5027,0;3.4634,-2.0038,0;1.7284,-2.0013,0;.8675,.4975,0;2.5966,-1.505,0;-.8675,1.5027,0;0,2.0104,0;3.462,-3.009,0;1.727,-3.0065,0;2.5937,-3.5154,0;3.4648,-.0063,0;-2.3886,3.3732,0;5.194,-3.0064,0;.8544,-4.5026,0;3.4576,-5.0167,0;1.7328,-.0038,0;2.5981,-.505,0;3.4663,.9937,0;0,3.0104,0;-2.3856,2.3732,0;4.3287,-3.5077,0;.8588,-3.5026,0;2.5923,-4.5154,0;5.6281,-1.2594,0;0,-.5,0;-1.3001,.2469,0;1.3012,1.7514,0;3.8964,-1.7538,0;1.2961,-1.75,0;-1.8886,3.3747,0;-2.8886,3.3717,0;-2.39,3.8732,0;4.9434,-2.5737,0;5.4447,-3.439,0;5.6267,-2.7557,0;1.3543,-4.5048,0;.3544,-4.5004,0;.8522,-5.0026,0;3.7082,-4.584,0;3.207,-5.4493,0;3.8902,-5.2673,0;1.9834,.4289,0;1.4822,-.4364,0;.433,3.2604,0;
Duplicates	CHEMBL5192373
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192250-0005192499/CHEMBL5192373.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192250-0005192499/CHEMBL5192373.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192250-0005192499/CHEMBL5192373.sdf