CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL100215_p0 (240)

Formula C₁₉H₂₀N₂O₃

MW 324.38

InChIKey YRRFKYYTKKXDLQ-UYBDAZJANA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 44

Number_Heavy_Atoms 24

Number_Rings 3

Number_Bonds 46

Rotat_Bonds 6

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 5

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 2

logP 2.5574

PSA 62.55

MR 94.8887

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -68.95722

PM7_Total_Energy_ev -3861.69391

PM7_Electronic_Energy_ev -29909.39711

PM7_Dipole_Debye 4.1509

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.758

PM7_LUMO_Energy_ev -1.095

PM7_COSMO_Area_square_ang 344.52

PM7_COSMO_Volue_cubic_ang 393.5

PM7_Electron_Affinity_ev 1.095

PM7_Ionization_Energy_ev 8.758

PM7_Energy_Gap_ev 7.663

PM7_Global_Hardness_ev 3.8315

PM7_Global_Softness_ev 0.26099438862064467

PM7_Chemical_Potential_ev -4.9265

PM7_Electronigativity_ev 4.9265

PM7_Back_Donation_Energy_ev -0.957875

PM7_Electrophilicity_ev 3.1672193984079344

OPENEYE_Name ~{N}-[2-(dimethylamino)ethyl]-2-(9-oxoxanthen-4-yl)acetamide

SMILES c1ccc2c(c1)c(=O)c3cccc(c3o2)CC(=O)NCCN(C)C

Canonical_SMILES CN(CCNC(=O)Cc1cccc2c1oc1ccccc1c2=O)C

InChI 1/C19H20N2O3/c1-21(2)11-10-20-17(22)12-13-6-5-8-15-18(23)14-7-3-4-9-16(14)24-19(13)15/h3-9H,10-12H2,1-2H3,(H,20,22)/f/h20H

InChI_3D 1S/C19H20N2O3/c1-21(2)11-10-20-17(22)12-13-6-5-8-15-18(23)14-7-3-4-9-16(14)24-19(13)15/h3-9H,10-12H2,1-2H3,(H,20,22)

AuxInfo 1/1/N:15,16,1,2,3,6,4,5,7,18,19,17,10,8,9,11,14,13,12,20,21,23,22,24/E:(1,2)/F:m/E:m/rA:44nCCCCCCCCCCCCCCCCCCCNNOOOHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;d3;s3;s2;d4;s5;d6;d7s8;d9s10;s8s9;;;;s10s14;;s18;s14s18;s15s16s19;d13;d14;s11s12;s1;s2;s3;s4;s5;s6;s7;s15;s15;s15;s16;s16;s16;s17;s17;s18;s18;s19;s19;s20;/rC:;0,-1.0057,0;5.2154,.0028,0;.8679,.5079,0;4.3415,.5094,0;5.2158,-1.0053,0;.8679,-1.5033,0;1.7358,0,0;3.4735,.0022,0;4.3422,-1.5068,0;1.7371,-1.0057,0;3.4738,-1.0059,0;2.6012,.5067,0;4.3401,-3.5068,0;2.604,-7.505,0;4.336,-7.5068,0;4.3412,-2.5068,0;3.4726,-5.0059,0;3.4715,-6.0059,0;3.4736,-4.0059,0;3.4705,-7.0059,0;2.5985,1.5067,0;5.2056,-4.0077,0;2.6038,-1.5046,0;-.4337,.2487,0;-.4326,-1.2564,0;5.6486,.2525,0;.8679,1.0079,0;4.3406,1.0094,0;5.6486,-1.2557,0;.8677,-2.0033,0;2.3544,-7.0717,0;2.8535,-7.9383,0;2.1707,-7.7546,0;4.0856,-7.9396,0;4.5865,-7.074,0;4.7688,-7.7572,0;3.8412,-2.5063,0;4.8412,-2.5073,0;3.9726,-5.0064,0;2.9726,-5.0054,0;2.9715,-6.0054,0;3.9715,-6.0064,0;3.0408,-3.7555,0;

Duplicates CHEMBL100215_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100215_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100215_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100215_p0.sdf

Formula	C₁₉H₂₀N₂O₃
MW	324.38
InChIKey	YRRFKYYTKKXDLQ-UYBDAZJANA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	44
Number_Heavy_Atoms	24
Number_Rings	3
Number_Bonds	46
Rotat_Bonds	6
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	5
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	2
logP	2.5574
PSA	62.55
MR	94.8887
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-68.95722
PM7_Total_Energy_ev	-3861.69391
PM7_Electronic_Energy_ev	-29909.39711
PM7_Dipole_Debye	4.1509
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.758
PM7_LUMO_Energy_ev	-1.095
PM7_COSMO_Area_square_ang	344.52
PM7_COSMO_Volue_cubic_ang	393.5
PM7_Electron_Affinity_ev	1.095
PM7_Ionization_Energy_ev	8.758
PM7_Energy_Gap_ev	7.663
PM7_Global_Hardness_ev	3.8315
PM7_Global_Softness_ev	0.26099438862064467
PM7_Chemical_Potential_ev	-4.9265
PM7_Electronigativity_ev	4.9265
PM7_Back_Donation_Energy_ev	-0.957875
PM7_Electrophilicity_ev	3.1672193984079344
OPENEYE_Name	~{N}-[2-(dimethylamino)ethyl]-2-(9-oxoxanthen-4-yl)acetamide
SMILES	c1ccc2c(c1)c(=O)c3cccc(c3o2)CC(=O)NCCN(C)C
Canonical_SMILES	CN(CCNC(=O)Cc1cccc2c1oc1ccccc1c2=O)C
InChI	1/C19H20N2O3/c1-21(2)11-10-20-17(22)12-13-6-5-8-15-18(23)14-7-3-4-9-16(14)24-19(13)15/h3-9H,10-12H2,1-2H3,(H,20,22)/f/h20H
InChI_3D	1S/C19H20N2O3/c1-21(2)11-10-20-17(22)12-13-6-5-8-15-18(23)14-7-3-4-9-16(14)24-19(13)15/h3-9H,10-12H2,1-2H3,(H,20,22)
AuxInfo	1/1/N:15,16,1,2,3,6,4,5,7,18,19,17,10,8,9,11,14,13,12,20,21,23,22,24/E:(1,2)/F:m/E:m/rA:44nCCCCCCCCCCCCCCCCCCCNNOOOHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;d3;s3;s2;d4;s5;d6;d7s8;d9s10;s8s9;;;;s10s14;;s18;s14s18;s15s16s19;d13;d14;s11s12;s1;s2;s3;s4;s5;s6;s7;s15;s15;s15;s16;s16;s16;s17;s17;s18;s18;s19;s19;s20;/rC:;0,-1.0057,0;5.2154,.0028,0;.8679,.5079,0;4.3415,.5094,0;5.2158,-1.0053,0;.8679,-1.5033,0;1.7358,0,0;3.4735,.0022,0;4.3422,-1.5068,0;1.7371,-1.0057,0;3.4738,-1.0059,0;2.6012,.5067,0;4.3401,-3.5068,0;2.604,-7.505,0;4.336,-7.5068,0;4.3412,-2.5068,0;3.4726,-5.0059,0;3.4715,-6.0059,0;3.4736,-4.0059,0;3.4705,-7.0059,0;2.5985,1.5067,0;5.2056,-4.0077,0;2.6038,-1.5046,0;-.4337,.2487,0;-.4326,-1.2564,0;5.6486,.2525,0;.8679,1.0079,0;4.3406,1.0094,0;5.6486,-1.2557,0;.8677,-2.0033,0;2.3544,-7.0717,0;2.8535,-7.9383,0;2.1707,-7.7546,0;4.0856,-7.9396,0;4.5865,-7.074,0;4.7688,-7.7572,0;3.8412,-2.5063,0;4.8412,-2.5073,0;3.9726,-5.0064,0;2.9726,-5.0054,0;2.9715,-6.0054,0;3.9715,-6.0064,0;3.0408,-3.7555,0;
Duplicates	CHEMBL100215_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100215_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100215_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100215_p0.sdf