CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5196365_p7 (2539144)

Formula C₂₄H₃₁N₄O₄

MW 439.53

InChIKey BXFRWHMGYFJICT-RUYLPEOYNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 63

Number_Heavy_Atoms 32

Number_Rings 4

Number_Bonds 66

Rotat_Bonds 9

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 8

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 3.02

logP 3.6819

PSA 79.17

MR 129.342

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 63.16

PM7_Total_Energy_ev -5284.18884

PM7_Electronic_Energy_ev -51454.65173

PM7_Dipole_Debye 11.6085

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.37

PM7_LUMO_Energy_ev -3.818

PM7_COSMO_Area_square_ang 415.01

PM7_COSMO_Volue_cubic_ang 543.84

PM7_Electron_Affinity_ev 3.818

PM7_Ionization_Energy_ev 11.37

PM7_Energy_Gap_ev 7.552

PM7_Global_Hardness_ev 3.776

PM7_Global_Softness_ev 0.2648305084745763

PM7_Chemical_Potential_ev -7.594

PM7_Electronigativity_ev 7.594

PM7_Back_Donation_Energy_ev -0.944

PM7_Electrophilicity_ev 7.636233580508475

OPENEYE_Name ~{N}-(3-morpholin-4-ium-4-ylpropyl)-2-(3,4,5-trimethoxyphenyl)quinazolin-4-amine

SMILES c1ccc2c(c1)c(nc(n2)c3cc(c(c(c3)OC)OC)OC)NCCC[NH+]4CCOCC4

Canonical_SMILES COc1cc(cc(c1OC)OC)c1nc(NCCC[NH+]2CCOCC2)c2c(n1)cccc2

InChI 1/C24H30N4O4/c1-29-20-15-17(16-21(30-2)22(20)31-3)23-26-19-8-5-4-7-18(19)24(27-23)25-9-6-10-28-11-13-32-14-12-28/h4-5,7-8,15-16H,6,9-14H2,1-3H3,(H,25,26,27)/p+1/fC24H31N4O4/h25,28H/q+1

InChI_3D 1S/C24H30N4O4/c1-29-20-15-17(16-21(30-2)22(20)31-3)23-26-19-8-5-4-7-18(19)24(27-23)25-9-6-10-28-11-13-32-14-12-28/h4-5,7-8,15-16H,6,9-14H2,1-3H3,(H,25,26,27)/p+1

AuxInfo 1/1/N:19,20,21,1,2,22,3,4,24,23,15,16,17,18,5,6,8,7,9,10,11,12,14,13,28,25,26,27,30,31,32,29/E:(1,2)(11,12)(13,14)(15,16)(20,21)(29,30)/F:m/E:m/rA:63nCCCCCCCCCCCCCCCCCCCCCCCCNNN+NOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;;d3;d5s6;d4s7;s5;d6;d10s11;s7;s8;;;s15;s16;;;;;s22;s22;s9d14;d13s14;s15s16s23;s13s24;s17s18;s10s19;s11s20;s12s21;s1;s2;s3;s4;s5;s6;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s23;s23;s24;s24;s28;s27;/rC:;0,1.0056,0;.8679,-.4977,0;.8679,1.5135,0;4.3362,2.5082,0;5.2041,1.0059,0;1.7371,0,0;4.3394,1.5082,0;1.7358,1.0056,0;5.2065,3.0111,0;6.0745,1.5088,0;6.0801,2.5139,0;2.6038,-.4989,0;3.4735,1.0079,0;7.7027,-4.0441,0;6.0728,-4.639,0;8.0473,-4.9884,0;6.4175,-5.5833,0;4.3356,4.5082,0;7.8065,1.5042,0;6.9457,4.0142,0;4.3357,-2.499,0;5.2017,-2.9991,0;3.4697,-1.999,0;2.6012,1.5123,0;3.4748,.0023,0;6.7172,-3.8742,0;2.6037,-1.4989,0;7.4064,-5.7628,0;5.2033,4.0111,0;6.9392,1.0065,0;6.946,3.0142,0;-.4326,-.2506,0;-.4337,1.2543,0;.8677,-.9977,0;.8679,2.0135,0;3.9027,2.7574,0;5.2036,.5059,0;7.7012,-3.5441,0;8.1949,-3.9564,0;5.6398,-4.889,0;5.7518,-4.2556,0;8.4796,-4.7372,0;8.3705,-5.3699,0;6.4159,-6.0833,0;5.925,-5.6696,0;4.087,4.0744,0;4.5842,4.9421,0;3.9018,4.7568,0;8.0554,1.0705,0;7.5577,1.9379,0;8.2402,1.7531,0;7.4457,4.0143,0;6.4457,4.014,0;6.9455,4.5142,0;4.0857,-2.932,0;4.5857,-2.066,0;5.4517,-2.5661,0;4.9517,-3.4321,0;3.2197,-2.432,0;3.7197,-1.566,0;2.1707,-1.7489,0;6.8873,-3.404,0;

Duplicates CHEMBL5196365_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196250-0005196499/CHEMBL5196365_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196250-0005196499/CHEMBL5196365_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196250-0005196499/CHEMBL5196365_p7.sdf

Formula	C₂₄H₃₁N₄O₄
MW	439.53
InChIKey	BXFRWHMGYFJICT-RUYLPEOYNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	63
Number_Heavy_Atoms	32
Number_Rings	4
Number_Bonds	66
Rotat_Bonds	9
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	8
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	3.02
logP	3.6819
PSA	79.17
MR	129.342
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	63.16
PM7_Total_Energy_ev	-5284.18884
PM7_Electronic_Energy_ev	-51454.65173
PM7_Dipole_Debye	11.6085
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.37
PM7_LUMO_Energy_ev	-3.818
PM7_COSMO_Area_square_ang	415.01
PM7_COSMO_Volue_cubic_ang	543.84
PM7_Electron_Affinity_ev	3.818
PM7_Ionization_Energy_ev	11.37
PM7_Energy_Gap_ev	7.552
PM7_Global_Hardness_ev	3.776
PM7_Global_Softness_ev	0.2648305084745763
PM7_Chemical_Potential_ev	-7.594
PM7_Electronigativity_ev	7.594
PM7_Back_Donation_Energy_ev	-0.944
PM7_Electrophilicity_ev	7.636233580508475
OPENEYE_Name	~{N}-(3-morpholin-4-ium-4-ylpropyl)-2-(3,4,5-trimethoxyphenyl)quinazolin-4-amine
SMILES	c1ccc2c(c1)c(nc(n2)c3cc(c(c(c3)OC)OC)OC)NCCC[NH+]4CCOCC4
Canonical_SMILES	COc1cc(cc(c1OC)OC)c1nc(NCCC[NH+]2CCOCC2)c2c(n1)cccc2
InChI	1/C24H30N4O4/c1-29-20-15-17(16-21(30-2)22(20)31-3)23-26-19-8-5-4-7-18(19)24(27-23)25-9-6-10-28-11-13-32-14-12-28/h4-5,7-8,15-16H,6,9-14H2,1-3H3,(H,25,26,27)/p+1/fC24H31N4O4/h25,28H/q+1
InChI_3D	1S/C24H30N4O4/c1-29-20-15-17(16-21(30-2)22(20)31-3)23-26-19-8-5-4-7-18(19)24(27-23)25-9-6-10-28-11-13-32-14-12-28/h4-5,7-8,15-16H,6,9-14H2,1-3H3,(H,25,26,27)/p+1
AuxInfo	1/1/N:19,20,21,1,2,22,3,4,24,23,15,16,17,18,5,6,8,7,9,10,11,12,14,13,28,25,26,27,30,31,32,29/E:(1,2)(11,12)(13,14)(15,16)(20,21)(29,30)/F:m/E:m/rA:63nCCCCCCCCCCCCCCCCCCCCCCCCNNN+NOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;;d3;d5s6;d4s7;s5;d6;d10s11;s7;s8;;;s15;s16;;;;;s22;s22;s9d14;d13s14;s15s16s23;s13s24;s17s18;s10s19;s11s20;s12s21;s1;s2;s3;s4;s5;s6;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s23;s23;s24;s24;s28;s27;/rC:;0,1.0056,0;.8679,-.4977,0;.8679,1.5135,0;4.3362,2.5082,0;5.2041,1.0059,0;1.7371,0,0;4.3394,1.5082,0;1.7358,1.0056,0;5.2065,3.0111,0;6.0745,1.5088,0;6.0801,2.5139,0;2.6038,-.4989,0;3.4735,1.0079,0;7.7027,-4.0441,0;6.0728,-4.639,0;8.0473,-4.9884,0;6.4175,-5.5833,0;4.3356,4.5082,0;7.8065,1.5042,0;6.9457,4.0142,0;4.3357,-2.499,0;5.2017,-2.9991,0;3.4697,-1.999,0;2.6012,1.5123,0;3.4748,.0023,0;6.7172,-3.8742,0;2.6037,-1.4989,0;7.4064,-5.7628,0;5.2033,4.0111,0;6.9392,1.0065,0;6.946,3.0142,0;-.4326,-.2506,0;-.4337,1.2543,0;.8677,-.9977,0;.8679,2.0135,0;3.9027,2.7574,0;5.2036,.5059,0;7.7012,-3.5441,0;8.1949,-3.9564,0;5.6398,-4.889,0;5.7518,-4.2556,0;8.4796,-4.7372,0;8.3705,-5.3699,0;6.4159,-6.0833,0;5.925,-5.6696,0;4.087,4.0744,0;4.5842,4.9421,0;3.9018,4.7568,0;8.0554,1.0705,0;7.5577,1.9379,0;8.2402,1.7531,0;7.4457,4.0143,0;6.4457,4.014,0;6.9455,4.5142,0;4.0857,-2.932,0;4.5857,-2.066,0;5.4517,-2.5661,0;4.9517,-3.4321,0;3.2197,-2.432,0;3.7197,-1.566,0;2.1707,-1.7489,0;6.8873,-3.404,0;
Duplicates	CHEMBL5196365_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196250-0005196499/CHEMBL5196365_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196250-0005196499/CHEMBL5196365_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196250-0005196499/CHEMBL5196365_p7.sdf