CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5198151_p0_t0 (2541057)

Formula C₂₀H₂₀N₂O₄

MW 352.39

InChIKey PCPJKRHRDUTYIC-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 46

Number_Heavy_Atoms 26

Number_Rings 3

Number_Bonds 48

Rotat_Bonds 8

Unbranched_Chain 5

Chiral_Centers 0

ONatoms 6

HB_Donor 4

HB_Acceptor 4

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 1.8

logP 3.6164

PSA 98.66

MR 98.8532

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -82.71389

PM7_Total_Energy_ev -4278.84551

PM7_Electronic_Energy_ev -32782.12213

PM7_Dipole_Debye 4.18796

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.056

PM7_LUMO_Energy_ev -1.935

PM7_COSMO_Area_square_ang 375.01

PM7_COSMO_Volue_cubic_ang 410.66

PM7_Electron_Affinity_ev 1.935

PM7_Ionization_Energy_ev 8.056

PM7_Energy_Gap_ev 6.121

PM7_Global_Hardness_ev 3.0605

PM7_Global_Softness_ev 0.32674399607907206

PM7_Chemical_Potential_ev -4.9955

PM7_Electronigativity_ev 4.9955

PM7_Back_Donation_Energy_ev -0.765125

PM7_Electrophilicity_ev 4.076951519359581

OPENEYE_Name 2-hydroxy-3-[4-hydroxy-3-(propylaminomethyl)anilino]naphthalene-1,4-dione

SMILES c1ccc2c(c1)C(=O)C(=C(C2=O)O)Nc3ccc(c(c3)CNCCC)O

Canonical_SMILES CCCNCc1cc(ccc1O)NC1=C(O)C(=O)c2c(C1=O)cccc2

InChI 1/C20H20N2O4/c1-2-9-21-11-12-10-13(7-8-16(12)23)22-17-18(24)14-5-3-4-6-15(14)19(25)20(17)26/h3-8,10,21-23,26H,2,9,11H2,1H3

InChI_3D 1S/C20H20N2O4/c1-2-9-21-11-12-10-13(7-8-16(12)23)22-17-18(24)14-5-3-4-6-15(14)19(25)20(17)26/h3-8,10,21-23,26H,2,9,11H2,1H3

AuxInfo 1/0/N:17,19,1,2,3,4,5,6,20,7,18,10,11,8,9,12,15,13,14,16,22,21,25,23,24,26/rA:46nCCCCCCCCCCCCCCCCCCCCNNOOOOHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;d5;;d3;d4s8;s7;s5d7;s6d10;s8;s9;s13;s14d15;;s10;s17;s19;s11s15;s18s20;d13;d14;s12;s16;s1;s2;s3;s4;s5;s6;s7;s17;s17;s17;s18;s18;s19;s19;s20;s20;s21;s22;s25;s26;/rC:;0,1.0057,0;.8679,-.4978,0;.8679,1.5135,0;4.1226,-2.3704,0;4.1224,-3.3756,0;5.8576,-2.3706,0;1.7371,0,0;1.7358,1.0057,0;5.8574,-3.3758,0;4.9901,-1.873,0;4.9899,-3.8834,0;2.6038,-.4989,0;2.6012,1.5124,0;3.4748,.0022,0;3.4735,1.0079,0;7.6008,-7.3709,0;6.7249,-3.8733,0;7.598,-6.3709,0;7.5952,-5.3709,0;4.9902,-.873,0;7.5923,-4.3709,0;2.6037,-1.4989,0;2.5985,2.5124,0;4.9898,-4.8834,0;4.3394,1.5081,0;-.4327,-.2506,0;-.4337,1.2544,0;.8677,-.9978,0;.8679,2.0135,0;3.6899,-2.1197,0;3.6887,-3.6242,0;6.2902,-2.12,0;7.1008,-7.3723,0;8.1008,-7.3694,0;7.6022,-7.8709,0;6.4761,-4.307,0;6.9737,-3.4396,0;8.098,-6.3694,0;7.098,-6.3723,0;8.0952,-5.3694,0;7.0952,-5.3723,0;5.4233,-.623,0;8.0246,-4.1196,0;4.5567,-5.1333,0;4.3393,2.0081,0;

Duplicates CHEMBL5198151_p0_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198000-0005198249/CHEMBL5198151_p0_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198000-0005198249/CHEMBL5198151_p0_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198000-0005198249/CHEMBL5198151_p0_t0.sdf

Formula	C₂₀H₂₀N₂O₄
MW	352.39
InChIKey	PCPJKRHRDUTYIC-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	46
Number_Heavy_Atoms	26
Number_Rings	3
Number_Bonds	48
Rotat_Bonds	8
Unbranched_Chain	5
Chiral_Centers	0
ONatoms	6
HB_Donor	4
HB_Acceptor	4
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	1.8
logP	3.6164
PSA	98.66
MR	98.8532
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-82.71389
PM7_Total_Energy_ev	-4278.84551
PM7_Electronic_Energy_ev	-32782.12213
PM7_Dipole_Debye	4.18796
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.056
PM7_LUMO_Energy_ev	-1.935
PM7_COSMO_Area_square_ang	375.01
PM7_COSMO_Volue_cubic_ang	410.66
PM7_Electron_Affinity_ev	1.935
PM7_Ionization_Energy_ev	8.056
PM7_Energy_Gap_ev	6.121
PM7_Global_Hardness_ev	3.0605
PM7_Global_Softness_ev	0.32674399607907206
PM7_Chemical_Potential_ev	-4.9955
PM7_Electronigativity_ev	4.9955
PM7_Back_Donation_Energy_ev	-0.765125
PM7_Electrophilicity_ev	4.076951519359581
OPENEYE_Name	2-hydroxy-3-[4-hydroxy-3-(propylaminomethyl)anilino]naphthalene-1,4-dione
SMILES	c1ccc2c(c1)C(=O)C(=C(C2=O)O)Nc3ccc(c(c3)CNCCC)O
Canonical_SMILES	CCCNCc1cc(ccc1O)NC1=C(O)C(=O)c2c(C1=O)cccc2
InChI	1/C20H20N2O4/c1-2-9-21-11-12-10-13(7-8-16(12)23)22-17-18(24)14-5-3-4-6-15(14)19(25)20(17)26/h3-8,10,21-23,26H,2,9,11H2,1H3
InChI_3D	1S/C20H20N2O4/c1-2-9-21-11-12-10-13(7-8-16(12)23)22-17-18(24)14-5-3-4-6-15(14)19(25)20(17)26/h3-8,10,21-23,26H,2,9,11H2,1H3
AuxInfo	1/0/N:17,19,1,2,3,4,5,6,20,7,18,10,11,8,9,12,15,13,14,16,22,21,25,23,24,26/rA:46nCCCCCCCCCCCCCCCCCCCCNNOOOOHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;d5;;d3;d4s8;s7;s5d7;s6d10;s8;s9;s13;s14d15;;s10;s17;s19;s11s15;s18s20;d13;d14;s12;s16;s1;s2;s3;s4;s5;s6;s7;s17;s17;s17;s18;s18;s19;s19;s20;s20;s21;s22;s25;s26;/rC:;0,1.0057,0;.8679,-.4978,0;.8679,1.5135,0;4.1226,-2.3704,0;4.1224,-3.3756,0;5.8576,-2.3706,0;1.7371,0,0;1.7358,1.0057,0;5.8574,-3.3758,0;4.9901,-1.873,0;4.9899,-3.8834,0;2.6038,-.4989,0;2.6012,1.5124,0;3.4748,.0022,0;3.4735,1.0079,0;7.6008,-7.3709,0;6.7249,-3.8733,0;7.598,-6.3709,0;7.5952,-5.3709,0;4.9902,-.873,0;7.5923,-4.3709,0;2.6037,-1.4989,0;2.5985,2.5124,0;4.9898,-4.8834,0;4.3394,1.5081,0;-.4327,-.2506,0;-.4337,1.2544,0;.8677,-.9978,0;.8679,2.0135,0;3.6899,-2.1197,0;3.6887,-3.6242,0;6.2902,-2.12,0;7.1008,-7.3723,0;8.1008,-7.3694,0;7.6022,-7.8709,0;6.4761,-4.307,0;6.9737,-3.4396,0;8.098,-6.3694,0;7.098,-6.3723,0;8.0952,-5.3694,0;7.0952,-5.3723,0;5.4233,-.623,0;8.0246,-4.1196,0;4.5567,-5.1333,0;4.3393,2.0081,0;
Duplicates	CHEMBL5198151_p0_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198000-0005198249/CHEMBL5198151_p0_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198000-0005198249/CHEMBL5198151_p0_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198000-0005198249/CHEMBL5198151_p0_t0.sdf