CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5199958_p7 (2542953)

Formula C₂₂H₂₇N₄O₂

MW 379.48

InChIKey XJRJKQPGULMORL-YQWUZXMJNA-O

Entry_Date 2023-10-01

Net_Charge 1

Number_Atoms 55

Number_Heavy_Atoms 28

Number_Rings 4

Number_Bonds 58

Rotat_Bonds 7

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 6

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 2.86

logP 3.6647

PSA 60.71

MR 116.358

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 132.77772

PM7_Total_Energy_ev -4394.77427

PM7_Electronic_Energy_ev -40273.68589

PM7_Dipole_Debye 11.38478

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.306

PM7_LUMO_Energy_ev -3.794

PM7_COSMO_Area_square_ang 370.52

PM7_COSMO_Volue_cubic_ang 473.36

PM7_Electron_Affinity_ev 3.794

PM7_Ionization_Energy_ev 11.306

PM7_Energy_Gap_ev 7.512

PM7_Global_Hardness_ev 3.756

PM7_Global_Softness_ev 0.26624068157614483

PM7_Chemical_Potential_ev -7.55

PM7_Electronigativity_ev 7.55

PM7_Back_Donation_Energy_ev -0.939

PM7_Electrophilicity_ev 7.588192225772098

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

SMILES c1ccc2c(c1)c(nc(n2)c3ccc(cc3)OC)NCCC[NH+]4CCOCC4

Canonical_SMILES COc1ccc(cc1)c1nc(NCCC[NH+]2CCOCC2)c2c(n1)cccc2

InChI 1/C22H26N4O2/c1-27-18-9-7-17(8-10-18)21-24-20-6-3-2-5-19(20)22(25-21)23-11-4-12-26-13-15-28-16-14-26/h2-3,5-10H,4,11-16H2,1H3,(H,23,24,25)/p+1/fC22H27N4O2/h23,26H/q+1

InChI_3D 1S/C22H26N4O2/c1-27-18-9-7-17(8-10-18)21-24-20-6-3-2-5-19(20)22(25-21)23-11-4-12-26-13-15-28-16-14-26/h2-3,5-10H,4,11-16H2,1H3,(H,23,24,25)/p+1

AuxInfo 1/1/N:19,1,2,20,3,6,4,5,7,8,22,21,15,16,17,18,10,12,9,11,14,13,26,23,24,25,28,27/E:(7,8)(9,10)(13,14)(15,16)/F:m/E:m/rA:55nCCCCCCCCCCCCCCCCCCCCCCNNN+NOOHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;s2;d4;s5;d3;s4d5;d6s9;s7d8;s9;s10;;;s15;s16;;;s20;s20;s11d14;d13s14;s15s16s21;s13s22;s17s18;s12s19;s1;s2;s3;s4;s5;s6;s7;s8;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s19;s20;s20;s21;s21;s22;s22;s26;s25;/rC:;0,1.0056,0;.8679,-.4977,0;4.3362,2.5082,0;5.2041,1.0059,0;.8679,1.5135,0;5.2065,3.0111,0;6.0745,1.5088,0;1.7371,0,0;4.3394,1.5082,0;1.7358,1.0056,0;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;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;6.946,3.0142,0;-.4326,-.2506,0;-.4337,1.2543,0;.8677,-.9977,0;3.9027,2.7574,0;5.2036,.5059,0;.8679,2.0135,0;5.2049,3.5111,0;6.5068,1.2576,0;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;6.4457,4.014,0;7.4457,4.0143,0;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 CHEMBL5199958_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199958_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199958_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199958_p7.sdf

Formula	C₂₂H₂₇N₄O₂
MW	379.48
InChIKey	XJRJKQPGULMORL-YQWUZXMJNA-O
Entry_Date	2023-10-01
Net_Charge	1
Number_Atoms	55
Number_Heavy_Atoms	28
Number_Rings	4
Number_Bonds	58
Rotat_Bonds	7
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	6
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	2.86
logP	3.6647
PSA	60.71
MR	116.358
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	132.77772
PM7_Total_Energy_ev	-4394.77427
PM7_Electronic_Energy_ev	-40273.68589
PM7_Dipole_Debye	11.38478
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.306
PM7_LUMO_Energy_ev	-3.794
PM7_COSMO_Area_square_ang	370.52
PM7_COSMO_Volue_cubic_ang	473.36
PM7_Electron_Affinity_ev	3.794
PM7_Ionization_Energy_ev	11.306
PM7_Energy_Gap_ev	7.512
PM7_Global_Hardness_ev	3.756
PM7_Global_Softness_ev	0.26624068157614483
PM7_Chemical_Potential_ev	-7.55
PM7_Electronigativity_ev	7.55
PM7_Back_Donation_Energy_ev	-0.939
PM7_Electrophilicity_ev	7.588192225772098
OPENEYE_Name	2-(4-methoxyphenyl)-~{N}-(3-morpholin-4-ium-4-ylpropyl)quinazolin-4-amine
SMILES	c1ccc2c(c1)c(nc(n2)c3ccc(cc3)OC)NCCC[NH+]4CCOCC4
Canonical_SMILES	COc1ccc(cc1)c1nc(NCCC[NH+]2CCOCC2)c2c(n1)cccc2
InChI	1/C22H26N4O2/c1-27-18-9-7-17(8-10-18)21-24-20-6-3-2-5-19(20)22(25-21)23-11-4-12-26-13-15-28-16-14-26/h2-3,5-10H,4,11-16H2,1H3,(H,23,24,25)/p+1/fC22H27N4O2/h23,26H/q+1
InChI_3D	1S/C22H26N4O2/c1-27-18-9-7-17(8-10-18)21-24-20-6-3-2-5-19(20)22(25-21)23-11-4-12-26-13-15-28-16-14-26/h2-3,5-10H,4,11-16H2,1H3,(H,23,24,25)/p+1
AuxInfo	1/1/N:19,1,2,20,3,6,4,5,7,8,22,21,15,16,17,18,10,12,9,11,14,13,26,23,24,25,28,27/E:(7,8)(9,10)(13,14)(15,16)/F:m/E:m/rA:55nCCCCCCCCCCCCCCCCCCCCCCNNN+NOOHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;s2;d4;s5;d3;s4d5;d6s9;s7d8;s9;s10;;;s15;s16;;;s20;s20;s11d14;d13s14;s15s16s21;s13s22;s17s18;s12s19;s1;s2;s3;s4;s5;s6;s7;s8;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s19;s20;s20;s21;s21;s22;s22;s26;s25;/rC:;0,1.0056,0;.8679,-.4977,0;4.3362,2.5082,0;5.2041,1.0059,0;.8679,1.5135,0;5.2065,3.0111,0;6.0745,1.5088,0;1.7371,0,0;4.3394,1.5082,0;1.7358,1.0056,0;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;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;6.946,3.0142,0;-.4326,-.2506,0;-.4337,1.2543,0;.8677,-.9977,0;3.9027,2.7574,0;5.2036,.5059,0;.8679,2.0135,0;5.2049,3.5111,0;6.5068,1.2576,0;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;6.4457,4.014,0;7.4457,4.0143,0;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	CHEMBL5199958_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199958_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199958_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199958_p7.sdf