CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL105882 (6136)

Formula C₁₉H₁₄N₂O₂

MW 302.33

InChIKey PDRKAPNNLQRLDN-PKSOQXRJNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 37

Number_Heavy_Atoms 23

Number_Rings 4

Number_Bonds 40

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 4

HB_Donor 3

HB_Acceptor 3

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 2.43

logP 4.6158

PSA 65.38

MR 92.8387

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 31.28106

PM7_Total_Energy_ev -3483.89741

PM7_Electronic_Energy_ev -26066.6462

PM7_Dipole_Debye 4.36214

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -8.163

PM7_LUMO_Energy_ev -1.42

PM7_COSMO_Area_square_ang 306.55

PM7_COSMO_Volue_cubic_ang 350.29

PM7_Electron_Affinity_ev 1.42

PM7_Ionization_Energy_ev 8.163

PM7_Energy_Gap_ev 6.743

PM7_Global_Hardness_ev 3.3715

PM7_Global_Softness_ev 0.29660388551090017

PM7_Chemical_Potential_ev -4.7915

PM7_Electronigativity_ev 4.7915

PM7_Back_Donation_Energy_ev -0.842875

PM7_Electrophilicity_ev 3.4047860373720895

OPENEYE_Name 2-(acridin-9-ylamino)benzene-1,3-diol

SMILES c1ccc2c(c1)c(c3ccccc3n2)Nc4c(cccc4O)O

Canonical_SMILES Oc1cccc(c1Nc1c2ccccc2nc2c1cccc2)O

InChI 1/C19H14N2O2/c22-16-10-5-11-17(23)19(16)21-18-12-6-1-3-8-14(12)20-15-9-4-2-7-13(15)18/h1-11,22-23H,(H,20,21)/f/h21H

InChI_3D 1S/C19H14N2O2/c22-16-10-5-11-17(23)19(16)21-18-12-6-1-3-8-14(12)20-15-9-4-2-7-13(15)18/h1-11,22-23H,(H,20,21)

AuxInfo 1/1/N:1,2,3,4,5,6,7,8,9,10,11,12,13,14,15,18,19,16,17,20,21,22,23/E:(1,2)(3,4)(6,7)(8,9)(10,11)(12,13)(14,15)(16,17)(22,23)/F:m/E:m/rA:37nCCCCCCCCCCCCCCCCCCCNNOOHHHHHHHHHHHHHH/rB:;d1;s2;;s1;d2;s3;d4;d5;s5;d6;s7;d8s12;s9s13;s12d13;;s10d17;d11s17;s14d15;s16s17;s18;s19;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s21;s22;s23;/rC:;5.2154,.0028,0;0,-1.0057,0;5.2158,-1.0053,0;5.848,4.1352,0;.8679,.5079,0;4.3415,.5094,0;.8679,-1.5033,0;4.3422,-1.5068,0;5.8449,3.1352,0;4.9776,4.6381,0;1.7358,0,0;3.4735,.0022,0;1.7371,-1.0057,0;3.4738,-1.0059,0;2.6012,.5067,0;4.1097,3.1357,0;4.9801,2.6329,0;4.1041,4.1409,0;2.6038,-1.5046,0;2.5965,2.2567,0;4.9813,1.6329,0;3.2382,4.6411,0;-.4337,.2487,0;5.6486,.2525,0;-.4326,-1.2564,0;5.6486,-1.2557,0;6.2815,4.3845,0;.8679,1.0079,0;4.3406,1.0094,0;.8677,-2.0033,0;4.3417,-2.0068,0;6.2778,2.8851,0;4.9793,5.1381,0;2.1628,2.5055,0;4.5486,1.3824,0;3.2383,5.1411,0;

Duplicates CHEMBL105882

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105750-0000105999/CHEMBL105882.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105750-0000105999/CHEMBL105882.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105750-0000105999/CHEMBL105882.sdf

Formula	C₁₉H₁₄N₂O₂
MW	302.33
InChIKey	PDRKAPNNLQRLDN-PKSOQXRJNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	37
Number_Heavy_Atoms	23
Number_Rings	4
Number_Bonds	40
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	4
HB_Donor	3
HB_Acceptor	3
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	2.43
logP	4.6158
PSA	65.38
MR	92.8387
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	31.28106
PM7_Total_Energy_ev	-3483.89741
PM7_Electronic_Energy_ev	-26066.6462
PM7_Dipole_Debye	4.36214
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-8.163
PM7_LUMO_Energy_ev	-1.42
PM7_COSMO_Area_square_ang	306.55
PM7_COSMO_Volue_cubic_ang	350.29
PM7_Electron_Affinity_ev	1.42
PM7_Ionization_Energy_ev	8.163
PM7_Energy_Gap_ev	6.743
PM7_Global_Hardness_ev	3.3715
PM7_Global_Softness_ev	0.29660388551090017
PM7_Chemical_Potential_ev	-4.7915
PM7_Electronigativity_ev	4.7915
PM7_Back_Donation_Energy_ev	-0.842875
PM7_Electrophilicity_ev	3.4047860373720895
OPENEYE_Name	2-(acridin-9-ylamino)benzene-1,3-diol
SMILES	c1ccc2c(c1)c(c3ccccc3n2)Nc4c(cccc4O)O
Canonical_SMILES	Oc1cccc(c1Nc1c2ccccc2nc2c1cccc2)O
InChI	1/C19H14N2O2/c22-16-10-5-11-17(23)19(16)21-18-12-6-1-3-8-14(12)20-15-9-4-2-7-13(15)18/h1-11,22-23H,(H,20,21)/f/h21H
InChI_3D	1S/C19H14N2O2/c22-16-10-5-11-17(23)19(16)21-18-12-6-1-3-8-14(12)20-15-9-4-2-7-13(15)18/h1-11,22-23H,(H,20,21)
AuxInfo	1/1/N:1,2,3,4,5,6,7,8,9,10,11,12,13,14,15,18,19,16,17,20,21,22,23/E:(1,2)(3,4)(6,7)(8,9)(10,11)(12,13)(14,15)(16,17)(22,23)/F:m/E:m/rA:37nCCCCCCCCCCCCCCCCCCCNNOOHHHHHHHHHHHHHH/rB:;d1;s2;;s1;d2;s3;d4;d5;s5;d6;s7;d8s12;s9s13;s12d13;;s10d17;d11s17;s14d15;s16s17;s18;s19;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s21;s22;s23;/rC:;5.2154,.0028,0;0,-1.0057,0;5.2158,-1.0053,0;5.848,4.1352,0;.8679,.5079,0;4.3415,.5094,0;.8679,-1.5033,0;4.3422,-1.5068,0;5.8449,3.1352,0;4.9776,4.6381,0;1.7358,0,0;3.4735,.0022,0;1.7371,-1.0057,0;3.4738,-1.0059,0;2.6012,.5067,0;4.1097,3.1357,0;4.9801,2.6329,0;4.1041,4.1409,0;2.6038,-1.5046,0;2.5965,2.2567,0;4.9813,1.6329,0;3.2382,4.6411,0;-.4337,.2487,0;5.6486,.2525,0;-.4326,-1.2564,0;5.6486,-1.2557,0;6.2815,4.3845,0;.8679,1.0079,0;4.3406,1.0094,0;.8677,-2.0033,0;4.3417,-2.0068,0;6.2778,2.8851,0;4.9793,5.1381,0;2.1628,2.5055,0;4.5486,1.3824,0;3.2383,5.1411,0;
Duplicates	CHEMBL105882
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105750-0000105999/CHEMBL105882.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105750-0000105999/CHEMBL105882.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105750-0000105999/CHEMBL105882.sdf