CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL102000 (2155)

Formula C₂₀H₁₈Cl₂N₄O₃

MW 433.29

InChIKey OASGPOFUPJRABR-SPEPDGBUNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 47

Number_Heavy_Atoms 29

Number_Rings 4

Number_Bonds 50

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 7

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 3.22

logP 5.4116

PSA 77.53

MR 116.561

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -32.89462

PM7_Total_Energy_ev -4862.65831

PM7_Electronic_Energy_ev -38482.65234

PM7_Dipole_Debye 5.03857

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.525

PM7_LUMO_Energy_ev -0.87

PM7_COSMO_Area_square_ang 411.2

PM7_COSMO_Volue_cubic_ang 465.9

PM7_Electron_Affinity_ev 0.87

PM7_Ionization_Energy_ev 8.525

PM7_Energy_Gap_ev 7.655

PM7_Global_Hardness_ev 3.8275

PM7_Global_Softness_ev 0.2612671456564337

PM7_Chemical_Potential_ev -4.6975

PM7_Electronigativity_ev 4.6975

PM7_Back_Donation_Energy_ev -0.956875

PM7_Electrophilicity_ev 2.8826265512736775

OPENEYE_Name ~{N}-(2,4-dichloro-5-methoxy-phenyl)-7,8-dimethoxy-5,10-dihydropyrimido[4,5-b]quinolin-4-amine

SMILES c1c2c(cc(c1OC)OC)Nc3c(c(ncn3)Nc4cc(c(cc4Cl)Cl)OC)C2

Canonical_SMILES COc1cc2Cc3c(Nc2cc1OC)ncnc3Nc1cc(OC)c(cc1Cl)Cl

InChI 1/C20H18Cl2N4O3/c1-27-16-8-15(12(21)6-13(16)22)26-20-11-4-10-5-17(28-2)18(29-3)7-14(10)25-19(11)23-9-24-20/h5-9H,4H2,1-3H3,(H2,23,24,25,26)/f/h25-26H

InChI_3D 1S/C20H18Cl2N4O3/c1-27-16-8-15(12(21)6-13(16)22)26-20-11-4-10-5-17(28-2)18(29-3)7-14(10)25-19(11)23-9-24-20/h5-9H,4H2,1-3H3,(H2,23,24,25,26)

AuxInfo 1/1/N:20,18,19,17,1,4,2,3,5,6,7,13,14,8,9,12,10,11,15,16,28,29,21,22,23,24,27,25,26/F:m/rA:47nCCCCCCCCCCCCCCCCCCCCNNNNOOOClClHHHHHHHHHHHHHHHHHH/rB:;;;;d1;;d2s6;d3;s1;s2d10;s3;d4s9;s4d12;d7;s7;s6s7;;;;d5s15;s5d16;s8s15;s9s16;s10s18;s11s19;s12s20;s13;s14;s1;s2;s3;s4;s5;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s23;s24;/rC:-.8743,1.5146,0;-.8736,-.5016,0;-5.211,4.0131,0;-6.9491,3.0132,0;-5.2158,-.0003,0;-1.7423,1.0075,0;-3.48,1.0053,0;-1.742,-.0006,0;-5.2139,3.0131,0;-.0004,1.0081,0;;-6.0816,4.5157,0;-6.0785,2.5106,0;-6.955,4.0183,0;-3.4787,-.0003,0;-4.3479,1.5131,0;-2.6146,1.512,0;1.7317,1.007,0;.8645,-1.5009,0;-6.9431,6.0183,0;-4.3479,-.4981,0;-5.2158,1.0053,0;-2.612,-.4992,0;-4.3479,2.5131,0;.8659,1.5075,0;.8655,-.5009,0;-6.0786,5.5157,0;-6.0771,1.5106,0;-7.821,4.5183,0;-.8752,2.0146,0;-.8741,-1.0016,0;-4.7776,4.2625,0;-7.3813,2.7619,0;-5.6485,-.2509,0;-2.9375,1.8938,0;-2.2938,1.8955,0;1.4814,.5741,0;1.9819,1.4398,0;2.1645,.7567,0;.3645,-1.5004,0;.864,-2.0009,0;1.3645,-1.5014,0;-7.1944,5.586,0;-6.6919,6.4506,0;-7.3754,6.2696,0;-2.6125,-.9992,0;-3.9149,2.7631,0;

Duplicates CHEMBL102000

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102000-0000102249/CHEMBL102000.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102000-0000102249/CHEMBL102000.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102000-0000102249/CHEMBL102000.sdf

Formula	C₂₀H₁₈Cl₂N₄O₃
MW	433.29
InChIKey	OASGPOFUPJRABR-SPEPDGBUNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	47
Number_Heavy_Atoms	29
Number_Rings	4
Number_Bonds	50
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	7
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	3.22
logP	5.4116
PSA	77.53
MR	116.561
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-32.89462
PM7_Total_Energy_ev	-4862.65831
PM7_Electronic_Energy_ev	-38482.65234
PM7_Dipole_Debye	5.03857
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.525
PM7_LUMO_Energy_ev	-0.87
PM7_COSMO_Area_square_ang	411.2
PM7_COSMO_Volue_cubic_ang	465.9
PM7_Electron_Affinity_ev	0.87
PM7_Ionization_Energy_ev	8.525
PM7_Energy_Gap_ev	7.655
PM7_Global_Hardness_ev	3.8275
PM7_Global_Softness_ev	0.2612671456564337
PM7_Chemical_Potential_ev	-4.6975
PM7_Electronigativity_ev	4.6975
PM7_Back_Donation_Energy_ev	-0.956875
PM7_Electrophilicity_ev	2.8826265512736775
OPENEYE_Name	~{N}-(2,4-dichloro-5-methoxy-phenyl)-7,8-dimethoxy-5,10-dihydropyrimido[4,5-b]quinolin-4-amine
SMILES	c1c2c(cc(c1OC)OC)Nc3c(c(ncn3)Nc4cc(c(cc4Cl)Cl)OC)C2
Canonical_SMILES	COc1cc2Cc3c(Nc2cc1OC)ncnc3Nc1cc(OC)c(cc1Cl)Cl
InChI	1/C20H18Cl2N4O3/c1-27-16-8-15(12(21)6-13(16)22)26-20-11-4-10-5-17(28-2)18(29-3)7-14(10)25-19(11)23-9-24-20/h5-9H,4H2,1-3H3,(H2,23,24,25,26)/f/h25-26H
InChI_3D	1S/C20H18Cl2N4O3/c1-27-16-8-15(12(21)6-13(16)22)26-20-11-4-10-5-17(28-2)18(29-3)7-14(10)25-19(11)23-9-24-20/h5-9H,4H2,1-3H3,(H2,23,24,25,26)
AuxInfo	1/1/N:20,18,19,17,1,4,2,3,5,6,7,13,14,8,9,12,10,11,15,16,28,29,21,22,23,24,27,25,26/F:m/rA:47nCCCCCCCCCCCCCCCCCCCCNNNNOOOClClHHHHHHHHHHHHHHHHHH/rB:;;;;d1;;d2s6;d3;s1;s2d10;s3;d4s9;s4d12;d7;s7;s6s7;;;;d5s15;s5d16;s8s15;s9s16;s10s18;s11s19;s12s20;s13;s14;s1;s2;s3;s4;s5;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s23;s24;/rC:-.8743,1.5146,0;-.8736,-.5016,0;-5.211,4.0131,0;-6.9491,3.0132,0;-5.2158,-.0003,0;-1.7423,1.0075,0;-3.48,1.0053,0;-1.742,-.0006,0;-5.2139,3.0131,0;-.0004,1.0081,0;;-6.0816,4.5157,0;-6.0785,2.5106,0;-6.955,4.0183,0;-3.4787,-.0003,0;-4.3479,1.5131,0;-2.6146,1.512,0;1.7317,1.007,0;.8645,-1.5009,0;-6.9431,6.0183,0;-4.3479,-.4981,0;-5.2158,1.0053,0;-2.612,-.4992,0;-4.3479,2.5131,0;.8659,1.5075,0;.8655,-.5009,0;-6.0786,5.5157,0;-6.0771,1.5106,0;-7.821,4.5183,0;-.8752,2.0146,0;-.8741,-1.0016,0;-4.7776,4.2625,0;-7.3813,2.7619,0;-5.6485,-.2509,0;-2.9375,1.8938,0;-2.2938,1.8955,0;1.4814,.5741,0;1.9819,1.4398,0;2.1645,.7567,0;.3645,-1.5004,0;.864,-2.0009,0;1.3645,-1.5014,0;-7.1944,5.586,0;-6.6919,6.4506,0;-7.3754,6.2696,0;-2.6125,-.9992,0;-3.9149,2.7631,0;
Duplicates	CHEMBL102000
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102000-0000102249/CHEMBL102000.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102000-0000102249/CHEMBL102000.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102000-0000102249/CHEMBL102000.sdf