CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL100714 (755)

Formula C₁₈H₁₉N₃O₄

MW 341.37

InChIKey CCHZXKUIBPNVKD-PKSOQXRJNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 44

Number_Heavy_Atoms 25

Number_Rings 3

Number_Bonds 46

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 7

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 2.23

logP 3.4808

PSA 74.73

MR 95.0497

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -49.9091

PM7_Total_Energy_ev -4204.58687

PM7_Electronic_Energy_ev -31311.86138

PM7_Dipole_Debye 3.97421

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.036

PM7_LUMO_Energy_ev -1.282

PM7_COSMO_Area_square_ang 359.72

PM7_COSMO_Volue_cubic_ang 392.91

PM7_Electron_Affinity_ev 1.282

PM7_Ionization_Energy_ev 8.036

PM7_Energy_Gap_ev 6.754

PM7_Global_Hardness_ev 3.377

PM7_Global_Softness_ev 0.29612081729345574

PM7_Chemical_Potential_ev -4.659

PM7_Electronigativity_ev 4.659

PM7_Back_Donation_Energy_ev -0.84425

PM7_Electrophilicity_ev 3.213840835060705

OPENEYE_Name ~{N}-(3,4-dimethoxyphenyl)-6,7-dimethoxy-quinazolin-4-amine

SMILES c1cc(c(cc1Nc2c3cc(c(cc3ncn2)OC)OC)OC)OC

Canonical_SMILES COc1ccc(cc1OC)Nc1ncnc2c1cc(OC)c(c2)OC

InChI 1/C18H19N3O4/c1-22-14-6-5-11(7-15(14)23-2)21-18-12-8-16(24-3)17(25-4)9-13(12)19-10-20-18/h5-10H,1-4H3,(H,19,20,21)/f/h21H

InChI_3D 1S/C18H19N3O4/c1-22-14-6-5-11(7-15(14)23-2)21-18-12-8-16(24-3)17(25-4)9-13(12)19-10-20-18/h5-10H,1-4H3,(H,19,20,21)

AuxInfo 1/1/N:15,18,16,17,1,2,5,3,4,6,9,7,8,10,13,11,12,14,19,20,21,22,25,23,24/F:m/rA:44nCCCCCCCCCCCCCCCCCCNNNOOOOHHHHHHHHHHHHHHHHHHH/rB:d1;;;;;d3;d4s7;s1d5;s2;s3;s4d11;s5d10;s7;;;;;d6s8;s6d14;s9s14;s10s15;s11s16;s12s17;s13s18;s1;s2;s3;s4;s5;s6;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s21;/rC:3.4711,-2.999,0;4.3349,-3.5028,0;.8679,-.4977,0;.8679,1.5135,0;4.341,-1.4977,0;3.4735,1.0079,0;1.7371,0,0;1.7358,1.0056,0;3.4697,-1.999,0;5.2062,-3.0016,0;;0,1.0056,0;5.2137,-1.9965,0;2.6038,-.4989,0;6.0655,-4.5054,0;-.8638,-1.5013,0;-.8704,2.5031,0;6.082,-.4978,0;2.6012,1.5123,0;3.4748,.0023,0;2.6037,-1.4989,0;6.07,-3.5054,0;-.8653,-.5013,0;-.8675,1.5031,0;6.0805,-1.4978,0;3.0377,-3.2483,0;4.3334,-4.0028,0;.8677,-.9977,0;.8679,2.0135,0;4.3403,-.9977,0;3.9064,1.258,0;6.5655,-4.5077,0;5.5655,-4.5032,0;6.0633,-5.0054,0;-.3638,-1.5005,0;-1.3638,-1.502,0;-.8631,-2.0013,0;-1.3704,2.5016,0;-.3704,2.5045,0;-.8719,3.003,0;5.582,-.497,0;6.582,-.4985,0;6.0828,.0022,0;2.1707,-1.7489,0;

Duplicates CHEMBL100714;CHEMBL544833_m2

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100500-0000100749/CHEMBL100714.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100500-0000100749/CHEMBL100714.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100500-0000100749/CHEMBL100714.sdf

Formula	C₁₈H₁₉N₃O₄
MW	341.37
InChIKey	CCHZXKUIBPNVKD-PKSOQXRJNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	44
Number_Heavy_Atoms	25
Number_Rings	3
Number_Bonds	46
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	7
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	2.23
logP	3.4808
PSA	74.73
MR	95.0497
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-49.9091
PM7_Total_Energy_ev	-4204.58687
PM7_Electronic_Energy_ev	-31311.86138
PM7_Dipole_Debye	3.97421
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.036
PM7_LUMO_Energy_ev	-1.282
PM7_COSMO_Area_square_ang	359.72
PM7_COSMO_Volue_cubic_ang	392.91
PM7_Electron_Affinity_ev	1.282
PM7_Ionization_Energy_ev	8.036
PM7_Energy_Gap_ev	6.754
PM7_Global_Hardness_ev	3.377
PM7_Global_Softness_ev	0.29612081729345574
PM7_Chemical_Potential_ev	-4.659
PM7_Electronigativity_ev	4.659
PM7_Back_Donation_Energy_ev	-0.84425
PM7_Electrophilicity_ev	3.213840835060705
OPENEYE_Name	~{N}-(3,4-dimethoxyphenyl)-6,7-dimethoxy-quinazolin-4-amine
SMILES	c1cc(c(cc1Nc2c3cc(c(cc3ncn2)OC)OC)OC)OC
Canonical_SMILES	COc1ccc(cc1OC)Nc1ncnc2c1cc(OC)c(c2)OC
InChI	1/C18H19N3O4/c1-22-14-6-5-11(7-15(14)23-2)21-18-12-8-16(24-3)17(25-4)9-13(12)19-10-20-18/h5-10H,1-4H3,(H,19,20,21)/f/h21H
InChI_3D	1S/C18H19N3O4/c1-22-14-6-5-11(7-15(14)23-2)21-18-12-8-16(24-3)17(25-4)9-13(12)19-10-20-18/h5-10H,1-4H3,(H,19,20,21)
AuxInfo	1/1/N:15,18,16,17,1,2,5,3,4,6,9,7,8,10,13,11,12,14,19,20,21,22,25,23,24/F:m/rA:44nCCCCCCCCCCCCCCCCCCNNNOOOOHHHHHHHHHHHHHHHHHHH/rB:d1;;;;;d3;d4s7;s1d5;s2;s3;s4d11;s5d10;s7;;;;;d6s8;s6d14;s9s14;s10s15;s11s16;s12s17;s13s18;s1;s2;s3;s4;s5;s6;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s21;/rC:3.4711,-2.999,0;4.3349,-3.5028,0;.8679,-.4977,0;.8679,1.5135,0;4.341,-1.4977,0;3.4735,1.0079,0;1.7371,0,0;1.7358,1.0056,0;3.4697,-1.999,0;5.2062,-3.0016,0;;0,1.0056,0;5.2137,-1.9965,0;2.6038,-.4989,0;6.0655,-4.5054,0;-.8638,-1.5013,0;-.8704,2.5031,0;6.082,-.4978,0;2.6012,1.5123,0;3.4748,.0023,0;2.6037,-1.4989,0;6.07,-3.5054,0;-.8653,-.5013,0;-.8675,1.5031,0;6.0805,-1.4978,0;3.0377,-3.2483,0;4.3334,-4.0028,0;.8677,-.9977,0;.8679,2.0135,0;4.3403,-.9977,0;3.9064,1.258,0;6.5655,-4.5077,0;5.5655,-4.5032,0;6.0633,-5.0054,0;-.3638,-1.5005,0;-1.3638,-1.502,0;-.8631,-2.0013,0;-1.3704,2.5016,0;-.3704,2.5045,0;-.8719,3.003,0;5.582,-.497,0;6.582,-.4985,0;6.0828,.0022,0;2.1707,-1.7489,0;
Duplicates	CHEMBL100714;CHEMBL544833_m2
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100500-0000100749/CHEMBL100714.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100500-0000100749/CHEMBL100714.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100500-0000100749/CHEMBL100714.sdf