CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL102949 (3058)

Formula C₂₁H₂₂N₂O₅

MW 382.42

InChIKey JCOZFZHDBFUALS-MPIMZMORNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 50

Number_Heavy_Atoms 28

Number_Rings 2

Number_Bonds 51

Rotat_Bonds 8

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 7

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 3.32

logP 3.81658

PSA 89.81

MR 106.649

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -103.76274

PM7_Total_Energy_ev -4722.92989

PM7_Electronic_Energy_ev -39399.50813

PM7_Dipole_Debye 9.66323

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.811

PM7_LUMO_Energy_ev -0.677

PM7_COSMO_Area_square_ang 382.86

PM7_COSMO_Volue_cubic_ang 473.1

PM7_Electron_Affinity_ev 0.677

PM7_Ionization_Energy_ev 8.811

PM7_Energy_Gap_ev 8.134

PM7_Global_Hardness_ev 4.067

PM7_Global_Softness_ev 0.24588148512417016

PM7_Chemical_Potential_ev -4.744

PM7_Electronigativity_ev 4.744

PM7_Back_Donation_Energy_ev -1.01675

PM7_Electrophilicity_ev 2.766847307597738

OPENEYE_Name ~{N}-[5-[(~{E})-2-cyano-2-(3,4,5-trimethoxyphenyl)vinyl]-2-methoxy-phenyl]acetamide

SMILES C(#N)C(=Cc1ccc(c(c1)NC(=O)C)OC)c2cc(c(c(c2)OC)OC)OC

Canonical_SMILES N#C/C(=C/c1ccc(c(c1)NC(=O)C)OC)/c1cc(OC)c(c(c1)OC)OC

InChI 1/C21H22N2O5/c1-13(24)23-17-9-14(6-7-18(17)25-2)8-16(12-22)15-10-19(26-3)21(28-5)20(11-15)27-4/h6-11H,1-5H3,(H,23,24)/f/h23H

InChI_3D 1S/C21H22N2O5/c1-13(24)23-17-9-14(6-7-18(17)25-2)8-16(12-22)15-10-19(26-3)21(28-5)20(11-15)27-4/h6-11H,1-5H3,(H,23,24)/b16-8-

AuxInfo 1/1/N:17,18,19,20,21,2,3,14,4,5,6,1,16,7,8,15,9,10,11,12,13,22,23,24,25,26,27,28/E:(3,4)(10,11)(19,20)(26,27)/F:m/E:m/rA:50nCCCCCCCCCCCCCCCCCCCCCNNOOOOOHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;;;;s2d4;d5s6;s4;s3d9;s5;d6;d11s12;s7;s1s8w14;;s16;;;;;t1;s9s16;d16;s10s18;s11s19;s12s20;s13s21;s2;s3;s4;s5;s6;s14;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s23;/rC:-1.7321,-1,0;-.8675,.4975,0;-.8675,1.5027,0;.8675,.4975,0;-1.7335,-2.9975,0;.0015,-2.9975,0;;-.866,-2.5,0;.8675,1.5027,0;0,2.0104,0;-1.7335,-4.0027,0;.0015,-4.0027,0;-.866,-4.5104,0;0,-1,0;-.866,-1.5,0;1.7379,3.0001,0;2.6054,3.4976,0;-.866,3.5104,0;-3.4656,-3.9976,0;.8719,-5.5001,0;-1.732,-6.0104,0;-2.5981,-.5,0;1.735,2.0001,0;.8734,3.5027,0;0,3.0104,0;-2.601,-4.5001,0;.869,-4.5001,0;-.866,-5.5104,0;-1.3001,.2469,0;-1.3012,1.7514,0;1.3001,.2469,0;-2.1662,-2.7469,0;.4341,-2.7469,0;.433,-1.25,0;2.3567,3.9313,0;2.8542,3.0638,0;3.0392,3.7463,0;-1.116,3.0774,0;-.616,3.9434,0;-1.299,3.7604,0;-3.2143,-3.5653,0;-3.7168,-4.4299,0;-3.8978,-3.7463,0;.3719,-5.5016,0;1.3719,-5.4987,0;.8734,-6.0001,0;-1.982,-5.5774,0;-1.482,-6.4434,0;-2.1651,-6.2604,0;2.1673,1.7489,0;

Duplicates CHEMBL102949

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102750-0000102999/CHEMBL102949.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102750-0000102999/CHEMBL102949.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102750-0000102999/CHEMBL102949.sdf

Formula	C₂₁H₂₂N₂O₅
MW	382.42
InChIKey	JCOZFZHDBFUALS-MPIMZMORNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	50
Number_Heavy_Atoms	28
Number_Rings	2
Number_Bonds	51
Rotat_Bonds	8
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	7
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	3.32
logP	3.81658
PSA	89.81
MR	106.649
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-103.76274
PM7_Total_Energy_ev	-4722.92989
PM7_Electronic_Energy_ev	-39399.50813
PM7_Dipole_Debye	9.66323
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.811
PM7_LUMO_Energy_ev	-0.677
PM7_COSMO_Area_square_ang	382.86
PM7_COSMO_Volue_cubic_ang	473.1
PM7_Electron_Affinity_ev	0.677
PM7_Ionization_Energy_ev	8.811
PM7_Energy_Gap_ev	8.134
PM7_Global_Hardness_ev	4.067
PM7_Global_Softness_ev	0.24588148512417016
PM7_Chemical_Potential_ev	-4.744
PM7_Electronigativity_ev	4.744
PM7_Back_Donation_Energy_ev	-1.01675
PM7_Electrophilicity_ev	2.766847307597738
OPENEYE_Name	~{N}-[5-[(~{E})-2-cyano-2-(3,4,5-trimethoxyphenyl)vinyl]-2-methoxy-phenyl]acetamide
SMILES	C(#N)C(=Cc1ccc(c(c1)NC(=O)C)OC)c2cc(c(c(c2)OC)OC)OC
Canonical_SMILES	N#C/C(=C/c1ccc(c(c1)NC(=O)C)OC)/c1cc(OC)c(c(c1)OC)OC
InChI	1/C21H22N2O5/c1-13(24)23-17-9-14(6-7-18(17)25-2)8-16(12-22)15-10-19(26-3)21(28-5)20(11-15)27-4/h6-11H,1-5H3,(H,23,24)/f/h23H
InChI_3D	1S/C21H22N2O5/c1-13(24)23-17-9-14(6-7-18(17)25-2)8-16(12-22)15-10-19(26-3)21(28-5)20(11-15)27-4/h6-11H,1-5H3,(H,23,24)/b16-8-
AuxInfo	1/1/N:17,18,19,20,21,2,3,14,4,5,6,1,16,7,8,15,9,10,11,12,13,22,23,24,25,26,27,28/E:(3,4)(10,11)(19,20)(26,27)/F:m/E:m/rA:50nCCCCCCCCCCCCCCCCCCCCCNNOOOOOHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;;;;s2d4;d5s6;s4;s3d9;s5;d6;d11s12;s7;s1s8w14;;s16;;;;;t1;s9s16;d16;s10s18;s11s19;s12s20;s13s21;s2;s3;s4;s5;s6;s14;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s23;/rC:-1.7321,-1,0;-.8675,.4975,0;-.8675,1.5027,0;.8675,.4975,0;-1.7335,-2.9975,0;.0015,-2.9975,0;;-.866,-2.5,0;.8675,1.5027,0;0,2.0104,0;-1.7335,-4.0027,0;.0015,-4.0027,0;-.866,-4.5104,0;0,-1,0;-.866,-1.5,0;1.7379,3.0001,0;2.6054,3.4976,0;-.866,3.5104,0;-3.4656,-3.9976,0;.8719,-5.5001,0;-1.732,-6.0104,0;-2.5981,-.5,0;1.735,2.0001,0;.8734,3.5027,0;0,3.0104,0;-2.601,-4.5001,0;.869,-4.5001,0;-.866,-5.5104,0;-1.3001,.2469,0;-1.3012,1.7514,0;1.3001,.2469,0;-2.1662,-2.7469,0;.4341,-2.7469,0;.433,-1.25,0;2.3567,3.9313,0;2.8542,3.0638,0;3.0392,3.7463,0;-1.116,3.0774,0;-.616,3.9434,0;-1.299,3.7604,0;-3.2143,-3.5653,0;-3.7168,-4.4299,0;-3.8978,-3.7463,0;.3719,-5.5016,0;1.3719,-5.4987,0;.8734,-6.0001,0;-1.982,-5.5774,0;-1.482,-6.4434,0;-2.1651,-6.2604,0;2.1673,1.7489,0;
Duplicates	CHEMBL102949
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102750-0000102999/CHEMBL102949.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102750-0000102999/CHEMBL102949.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102750-0000102999/CHEMBL102949.sdf