CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5194772_p0 (2537410)

Formula C₂₀H₂₄N₄O

MW 336.44

InChIKey ALHXSKLSBVJUDC-PKSOQXRJNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 49

Number_Heavy_Atoms 25

Number_Rings 3

Number_Bonds 51

Rotat_Bonds 7

Unbranched_Chain 4

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 3.68

logP 3.742

PSA 50.28

MR 102.896

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 42.98459

PM7_Total_Energy_ev -3819.38525

PM7_Electronic_Energy_ev -31356.32444

PM7_Dipole_Debye 5.18069

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.675

PM7_LUMO_Energy_ev -0.979

PM7_COSMO_Area_square_ang 369.82

PM7_COSMO_Volue_cubic_ang 428.78

PM7_Electron_Affinity_ev 0.979

PM7_Ionization_Energy_ev 8.675

PM7_Energy_Gap_ev 7.696

PM7_Global_Hardness_ev 3.848

PM7_Global_Softness_ev 0.2598752598752599

PM7_Chemical_Potential_ev -4.827

PM7_Electronigativity_ev 4.827

PM7_Back_Donation_Energy_ev -0.962

PM7_Electrophilicity_ev 3.027537551975052

OPENEYE_Name ~{N}-[2-(3-methoxyphenyl)quinazolin-4-yl]-~{N}',~{N}'-dimethyl-propane-1,3-diamine

SMILES c1ccc2c(c1)c(nc(n2)c3cccc(c3)OC)NCCCN(C)C

Canonical_SMILES COc1cccc(c1)c1nc(NCCCN(C)C)c2c(n1)cccc2

InChI 1/C20H24N4O/c1-24(2)13-7-12-21-20-17-10-4-5-11-18(17)22-19(23-20)15-8-6-9-16(14-15)25-3/h4-6,8-11,14H,7,12-13H2,1-3H3,(H,21,22,23)/f/h21H

InChI_3D 1S/C20H24N4O/c1-24(2)13-7-12-21-20-17-10-4-5-11-18(17)22-19(23-20)15-8-6-9-16(14-15)25-3/h4-6,8-11,14H,7,12-13H2,1-3H3,(H,21,22,23)

AuxInfo 1/1/N:15,16,17,1,2,3,18,5,7,4,6,19,20,8,10,12,9,11,14,13,23,21,22,24,25/E:(1,2)/F:m/E:m/rA:49nCCCCCCCCCCCCCCCCCCCCNNNNOHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;d3;s2;s3;;d4;s5d8;d6s9;d7s8;s9;s10;;;;;s18;s18;s11d14;d13s14;s13s19;s15s16s20;s12s17;s1;s2;s3;s4;s5;s6;s7;s8;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s19;s19;s20;s20;s23;/rC:;0,1.0056,0;5.2042,3.0123,0;.8679,-.4977,0;4.3405,2.5082,0;.8679,1.5135,0;6.0756,2.5112,0;5.2108,1.0071,0;1.7371,0,0;4.3394,1.5082,0;1.7358,1.0056,0;6.0833,1.5061,0;2.6038,-.4989,0;3.4735,1.0079,0;6.0676,-4.4992,0;6.9337,-2.9992,0;7.8154,1.5091,0;4.3357,-2.499,0;3.4697,-1.999,0;5.2017,-2.9991,0;2.6012,1.5123,0;3.4748,.0023,0;2.6037,-1.4989,0;6.0677,-3.4992,0;6.9502,1.0076,0;-.4326,-.2506,0;-.4337,1.2543,0;5.2026,3.5122,0;.8677,-.9977,0;3.9071,2.7574,0;.8679,2.0135,0;6.5075,2.7632,0;5.2102,.5071,0;5.5676,-4.4991,0;6.5676,-4.4992,0;6.0676,-4.9992,0;7.1837,-3.4323,0;6.6838,-2.5662,0;7.3668,-2.7493,0;7.5646,1.9417,0;8.0661,1.0766,0;8.248,1.7599,0;4.0857,-2.932,0;4.5857,-2.066,0;3.2197,-2.432,0;3.7197,-1.566,0;4.9517,-3.4321,0;5.4517,-2.5661,0;2.1707,-1.7489,0;

Duplicates CHEMBL5194772_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194750-0005194999/CHEMBL5194772_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194750-0005194999/CHEMBL5194772_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194750-0005194999/CHEMBL5194772_p0.sdf

Formula	C₂₀H₂₄N₄O
MW	336.44
InChIKey	ALHXSKLSBVJUDC-PKSOQXRJNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	49
Number_Heavy_Atoms	25
Number_Rings	3
Number_Bonds	51
Rotat_Bonds	7
Unbranched_Chain	4
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	3.68
logP	3.742
PSA	50.28
MR	102.896
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	42.98459
PM7_Total_Energy_ev	-3819.38525
PM7_Electronic_Energy_ev	-31356.32444
PM7_Dipole_Debye	5.18069
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.675
PM7_LUMO_Energy_ev	-0.979
PM7_COSMO_Area_square_ang	369.82
PM7_COSMO_Volue_cubic_ang	428.78
PM7_Electron_Affinity_ev	0.979
PM7_Ionization_Energy_ev	8.675
PM7_Energy_Gap_ev	7.696
PM7_Global_Hardness_ev	3.848
PM7_Global_Softness_ev	0.2598752598752599
PM7_Chemical_Potential_ev	-4.827
PM7_Electronigativity_ev	4.827
PM7_Back_Donation_Energy_ev	-0.962
PM7_Electrophilicity_ev	3.027537551975052
OPENEYE_Name	~{N}-[2-(3-methoxyphenyl)quinazolin-4-yl]-~{N}',~{N}'-dimethyl-propane-1,3-diamine
SMILES	c1ccc2c(c1)c(nc(n2)c3cccc(c3)OC)NCCCN(C)C
Canonical_SMILES	COc1cccc(c1)c1nc(NCCCN(C)C)c2c(n1)cccc2
InChI	1/C20H24N4O/c1-24(2)13-7-12-21-20-17-10-4-5-11-18(17)22-19(23-20)15-8-6-9-16(14-15)25-3/h4-6,8-11,14H,7,12-13H2,1-3H3,(H,21,22,23)/f/h21H
InChI_3D	1S/C20H24N4O/c1-24(2)13-7-12-21-20-17-10-4-5-11-18(17)22-19(23-20)15-8-6-9-16(14-15)25-3/h4-6,8-11,14H,7,12-13H2,1-3H3,(H,21,22,23)
AuxInfo	1/1/N:15,16,17,1,2,3,18,5,7,4,6,19,20,8,10,12,9,11,14,13,23,21,22,24,25/E:(1,2)/F:m/E:m/rA:49nCCCCCCCCCCCCCCCCCCCCNNNNOHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;d3;s2;s3;;d4;s5d8;d6s9;d7s8;s9;s10;;;;;s18;s18;s11d14;d13s14;s13s19;s15s16s20;s12s17;s1;s2;s3;s4;s5;s6;s7;s8;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s19;s19;s20;s20;s23;/rC:;0,1.0056,0;5.2042,3.0123,0;.8679,-.4977,0;4.3405,2.5082,0;.8679,1.5135,0;6.0756,2.5112,0;5.2108,1.0071,0;1.7371,0,0;4.3394,1.5082,0;1.7358,1.0056,0;6.0833,1.5061,0;2.6038,-.4989,0;3.4735,1.0079,0;6.0676,-4.4992,0;6.9337,-2.9992,0;7.8154,1.5091,0;4.3357,-2.499,0;3.4697,-1.999,0;5.2017,-2.9991,0;2.6012,1.5123,0;3.4748,.0023,0;2.6037,-1.4989,0;6.0677,-3.4992,0;6.9502,1.0076,0;-.4326,-.2506,0;-.4337,1.2543,0;5.2026,3.5122,0;.8677,-.9977,0;3.9071,2.7574,0;.8679,2.0135,0;6.5075,2.7632,0;5.2102,.5071,0;5.5676,-4.4991,0;6.5676,-4.4992,0;6.0676,-4.9992,0;7.1837,-3.4323,0;6.6838,-2.5662,0;7.3668,-2.7493,0;7.5646,1.9417,0;8.0661,1.0766,0;8.248,1.7599,0;4.0857,-2.932,0;4.5857,-2.066,0;3.2197,-2.432,0;3.7197,-1.566,0;4.9517,-3.4321,0;5.4517,-2.5661,0;2.1707,-1.7489,0;
Duplicates	CHEMBL5194772_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194750-0005194999/CHEMBL5194772_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194750-0005194999/CHEMBL5194772_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194750-0005194999/CHEMBL5194772_p0.sdf