CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5196818_p0 (2539650)

Formula C₂₄H₂₈N₂O₄

MW 408.5

InChIKey YTDSYGWXUXWYHX-HXTKINSTNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 58

Number_Heavy_Atoms 30

Number_Rings 3

Number_Bonds 60

Rotat_Bonds 8

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 6

HB_Donor 2

HB_Acceptor 1

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 4.37

logP 4.5713

PSA 68.82

MR 120.046

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -93.491

PM7_Total_Energy_ev -4878.08837

PM7_Electronic_Energy_ev -44380.73727

PM7_Dipole_Debye 5.57938

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.501

PM7_LUMO_Energy_ev -0.376

PM7_COSMO_Area_square_ang 404.93

PM7_COSMO_Volue_cubic_ang 516.01

PM7_Electron_Affinity_ev 0.376

PM7_Ionization_Energy_ev 8.501

PM7_Energy_Gap_ev 8.125

PM7_Global_Hardness_ev 4.0625

PM7_Global_Softness_ev 0.24615384615384617

PM7_Chemical_Potential_ev -4.4385

PM7_Electronigativity_ev 4.4385

PM7_Back_Donation_Energy_ev -1.015625

PM7_Electrophilicity_ev 2.424650123076923

OPENEYE_Name ~{N}-[5-methoxy-2-[1-(8-methoxy-2,2-dimethyl-chromen-5-yl)vinyl]phenyl]-2-(methylamino)acetamide

SMILES c1cc(c2c(c1C(=C)c3ccc(cc3NC(=O)CNC)OC)C=CC(O2)(C)C)OC

Canonical_SMILES CNCC(=O)Nc1cc(OC)ccc1C(=C)c1ccc(c2c1C=CC(O2)(C)C)OC

InChI 1/C24H28N2O4/c1-15(18-8-7-16(28-5)13-20(18)26-22(27)14-25-4)17-9-10-21(29-6)23-19(17)11-12-24(2,3)30-23/h7-13,25H,1,14H2,2-6H3,(H,26,27)/f/h26H

InChI_3D 1S/C24H28N2O4/c1-15(18-8-7-16(28-5)13-20(18)26-22(27)14-25-4)17-9-10-21(29-6)23-19(17)11-12-24(2,3)30-23/h7-13,25H,1,14H2,2-6H3,(H,26,27)

AuxInfo 1/1/N:15,19,20,21,22,23,4,2,1,3,13,14,5,24,16,11,7,8,6,9,12,17,10,18,26,25,27,29,30,28/E:(2,3)/F:m/E:m/rA:58nCCCCCCCCCCCCCCCCCCCCCCCCNNOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;;;s1d6;s2;s5d8;s6;s4d5;s3d10;s6;d13;;s7s8d15;;s14;s18;s18;;;;s17;s9s17;s21s24;d17;s10s18;s11s22;s12s23;s1;s2;s3;s4;s5;s13;s14;s15;s15;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s25;s26;/rC:;-.8635,-2.2444,0;0,1.0057,0;-1.7343,-2.7465,0;-.8676,-4.2495,0;1.736,-.0012,0;.868,-.4978,0;.0008,-2.7473,0;.0032,-3.7474,0;1.7374,1.0057,0;-1.7408,-3.7516,0;.868,1.5138,0;2.6026,-.5032,0;3.4761,-.0036,0;1.7329,-2.7483,0;.8671,-2.2478,0;1.5205,-5.621,0;3.4774,1.0034,0;4.0803,2.6462,0;4.4619,.8278,0;3.2544,-7.6194,0;-3.4728,-3.7507,0;1.7335,3.0141,0;2.387,-6.1202,0;1.5195,-4.621,0;3.2535,-6.6194,0;.6549,-6.1218,0;2.6052,1.5109,0;-2.6071,-4.2512,0;.8676,2.5138,0;-.4327,-.2506,0;-.8625,-1.7444,0;-.4338,1.2544,0;-2.1665,-2.495,0;-.8664,-4.7495,0;2.6012,-1.0032,0;3.9084,-.2548,0;1.7326,-3.2483,0;2.166,-2.4985,0;3.611,2.8185,0;4.2526,3.1156,0;4.5497,2.474,0;4.5497,1.32,0;4.9541,.74,0;4.3741,.3356,0;3.7544,-7.6189,0;2.7544,-7.6198,0;3.2548,-8.1194,0;-3.7231,-4.1836,0;-3.9057,-3.5005,0;-3.2226,-3.3179,0;1.9837,2.5812,0;1.4833,3.447,0;2.1664,3.2643,0;2.6366,-5.6869,0;2.1374,-6.5534,0;1.9523,-4.3706,0;3.6862,-6.369,0;

Duplicates CHEMBL5196818_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196750-0005196999/CHEMBL5196818_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196750-0005196999/CHEMBL5196818_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196750-0005196999/CHEMBL5196818_p0.sdf

Formula	C₂₄H₂₈N₂O₄
MW	408.5
InChIKey	YTDSYGWXUXWYHX-HXTKINSTNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	58
Number_Heavy_Atoms	30
Number_Rings	3
Number_Bonds	60
Rotat_Bonds	8
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	6
HB_Donor	2
HB_Acceptor	1
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	4.37
logP	4.5713
PSA	68.82
MR	120.046
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-93.491
PM7_Total_Energy_ev	-4878.08837
PM7_Electronic_Energy_ev	-44380.73727
PM7_Dipole_Debye	5.57938
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.501
PM7_LUMO_Energy_ev	-0.376
PM7_COSMO_Area_square_ang	404.93
PM7_COSMO_Volue_cubic_ang	516.01
PM7_Electron_Affinity_ev	0.376
PM7_Ionization_Energy_ev	8.501
PM7_Energy_Gap_ev	8.125
PM7_Global_Hardness_ev	4.0625
PM7_Global_Softness_ev	0.24615384615384617
PM7_Chemical_Potential_ev	-4.4385
PM7_Electronigativity_ev	4.4385
PM7_Back_Donation_Energy_ev	-1.015625
PM7_Electrophilicity_ev	2.424650123076923
OPENEYE_Name	~{N}-[5-methoxy-2-[1-(8-methoxy-2,2-dimethyl-chromen-5-yl)vinyl]phenyl]-2-(methylamino)acetamide
SMILES	c1cc(c2c(c1C(=C)c3ccc(cc3NC(=O)CNC)OC)C=CC(O2)(C)C)OC
Canonical_SMILES	CNCC(=O)Nc1cc(OC)ccc1C(=C)c1ccc(c2c1C=CC(O2)(C)C)OC
InChI	1/C24H28N2O4/c1-15(18-8-7-16(28-5)13-20(18)26-22(27)14-25-4)17-9-10-21(29-6)23-19(17)11-12-24(2,3)30-23/h7-13,25H,1,14H2,2-6H3,(H,26,27)/f/h26H
InChI_3D	1S/C24H28N2O4/c1-15(18-8-7-16(28-5)13-20(18)26-22(27)14-25-4)17-9-10-21(29-6)23-19(17)11-12-24(2,3)30-23/h7-13,25H,1,14H2,2-6H3,(H,26,27)
AuxInfo	1/1/N:15,19,20,21,22,23,4,2,1,3,13,14,5,24,16,11,7,8,6,9,12,17,10,18,26,25,27,29,30,28/E:(2,3)/F:m/E:m/rA:58nCCCCCCCCCCCCCCCCCCCCCCCCNNOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;;;s1d6;s2;s5d8;s6;s4d5;s3d10;s6;d13;;s7s8d15;;s14;s18;s18;;;;s17;s9s17;s21s24;d17;s10s18;s11s22;s12s23;s1;s2;s3;s4;s5;s13;s14;s15;s15;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s25;s26;/rC:;-.8635,-2.2444,0;0,1.0057,0;-1.7343,-2.7465,0;-.8676,-4.2495,0;1.736,-.0012,0;.868,-.4978,0;.0008,-2.7473,0;.0032,-3.7474,0;1.7374,1.0057,0;-1.7408,-3.7516,0;.868,1.5138,0;2.6026,-.5032,0;3.4761,-.0036,0;1.7329,-2.7483,0;.8671,-2.2478,0;1.5205,-5.621,0;3.4774,1.0034,0;4.0803,2.6462,0;4.4619,.8278,0;3.2544,-7.6194,0;-3.4728,-3.7507,0;1.7335,3.0141,0;2.387,-6.1202,0;1.5195,-4.621,0;3.2535,-6.6194,0;.6549,-6.1218,0;2.6052,1.5109,0;-2.6071,-4.2512,0;.8676,2.5138,0;-.4327,-.2506,0;-.8625,-1.7444,0;-.4338,1.2544,0;-2.1665,-2.495,0;-.8664,-4.7495,0;2.6012,-1.0032,0;3.9084,-.2548,0;1.7326,-3.2483,0;2.166,-2.4985,0;3.611,2.8185,0;4.2526,3.1156,0;4.5497,2.474,0;4.5497,1.32,0;4.9541,.74,0;4.3741,.3356,0;3.7544,-7.6189,0;2.7544,-7.6198,0;3.2548,-8.1194,0;-3.7231,-4.1836,0;-3.9057,-3.5005,0;-3.2226,-3.3179,0;1.9837,2.5812,0;1.4833,3.447,0;2.1664,3.2643,0;2.6366,-5.6869,0;2.1374,-6.5534,0;1.9523,-4.3706,0;3.6862,-6.369,0;
Duplicates	CHEMBL5196818_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196750-0005196999/CHEMBL5196818_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196750-0005196999/CHEMBL5196818_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196750-0005196999/CHEMBL5196818_p0.sdf