CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5186571 (2528426)

Formula C₂₈H₂₆N₄O₄

MW 482.54

InChIKey GCFJQRXCNZVCNH-SREBMQDQNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 62

Number_Heavy_Atoms 36

Number_Rings 6

Number_Bonds 67

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 8

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 2.95

logP 5.2778

PSA 85.81

MR 140.863

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -17.92784

PM7_Total_Energy_ev -5713.7128

PM7_Electronic_Energy_ev -54212.5156

PM7_Dipole_Debye 4.52722

PM7_Point_Group C1

PM7_HOMO_Energy_ev -7.619

PM7_LUMO_Energy_ev -0.774

PM7_COSMO_Area_square_ang 464.83

PM7_COSMO_Volue_cubic_ang 569.72

PM7_Electron_Affinity_ev 0.774

PM7_Ionization_Energy_ev 7.619

PM7_Energy_Gap_ev 6.845

PM7_Global_Hardness_ev 3.4225

PM7_Global_Softness_ev 0.2921840759678597

PM7_Chemical_Potential_ev -4.1965

PM7_Electronigativity_ev 4.1965

PM7_Back_Donation_Energy_ev -0.855625

PM7_Electrophilicity_ev 2.572770233747261

OPENEYE_Name 7-[2-(2-methoxy-4-morpholino-anilino)quinazolin-4-yl]oxyindan-1-one

SMILES c1ccc2c(c1)c(nc(n2)Nc3ccc(cc3OC)N4CCOCC4)Oc5cccc6c5C(=O)CC6

Canonical_SMILES COc1cc(ccc1Nc1nc(Oc2cccc3c2C(=O)CC3)c2c(n1)cccc2)N1CCOCC1

InChI 1/C28H26N4O4/c1-34-25-17-19(32-13-15-35-16-14-32)10-11-22(25)30-28-29-21-7-3-2-6-20(21)27(31-28)36-24-8-4-5-18-9-12-23(33)26(18)24/h2-8,10-11,17H,9,12-16H2,1H3,(H,29,30,31)/f/h30H

InChI_3D 1S/C28H26N4O4/c1-34-25-17-19(32-13-15-35-16-14-32)10-11-22(25)30-28-29-21-7-3-2-6-20(21)27(31-28)36-24-8-4-5-18-9-12-23(33)26(18)24/h2-8,10-11,17H,9,12-16H2,1H3,(H,29,30,31)

AuxInfo 1/1/N:28,1,2,3,5,4,6,9,22,7,8,23,24,25,26,27,10,13,15,11,14,16,21,17,18,12,19,20,29,32,30,31,33,36,34,35/E:(13,14)(15,16)/F:m/E:m/rA:62nCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;d3;s2;;d7;s3;;d4;;s5d12;d6s11;s7d10;s8;d9s12;s10d16;s11;;s12;s13;s21s22;;;s24;s25;;s14d20;d19s20;s15s24s25;s16s20;d21;s26s27;s17s19;s18s28;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s28;s32;/rC:;0,1.0056,0;5.206,-1.9983,0;.8679,-.4977,0;5.2123,-3.0039,0;.8679,1.5135,0;3.4665,4.008,0;3.4669,3.0079,0;4.3347,-1.4958,0;5.2017,4.0135,0;1.7371,0,0;3.4663,-2.999,0;4.3387,-3.5021,0;1.7358,1.0056,0;4.3295,4.5133,0;4.3391,2.5082,0;3.4697,-1.999,0;5.2109,3.0084,0;2.6038,-.4989,0;3.4735,1.0079,0;2.7181,-3.6732,0;4.1296,-4.4872,0;3.1282,-4.5931,0;5.1899,6.0149,0;3.4549,6.0067,0;5.1852,7.0201,0;3.4502,7.0119,0;6.9429,3.0141,0;2.6012,1.5123,0;3.4748,.0023,0;4.3248,5.5133,0;4.3394,1.5082,0;1.7399,-3.4657,0;4.3153,7.5237,0;2.6037,-1.4989,0;6.0785,2.5113,0;-.4326,-.2506,0;-.4337,1.2543,0;5.6381,-1.7468,0;.8677,-.9977,0;5.6454,-3.2537,0;.8679,2.0135,0;3.0327,4.2565,0;3.0343,2.7571,0;4.3337,-.9958,0;5.6331,4.2662,0;4.6269,-4.5392,0;4.1299,-4.9872,0;3.2324,-5.0821,0;2.6527,-4.7478,0;5.3622,5.5455,0;5.682,6.1035,0;2.962,6.0907,0;3.2871,5.5357,0;5.6778,6.9346,0;5.3558,7.49,0;3.2751,7.4802,0;2.9584,6.9218,0;7.1943,2.5819,0;6.6915,3.4463,0;7.3751,3.2655,0;4.7725,1.2583,0;

Duplicates CHEMBL5186571

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186500-0005186749/CHEMBL5186571.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186500-0005186749/CHEMBL5186571.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186500-0005186749/CHEMBL5186571.sdf

Formula	C₂₈H₂₆N₄O₄
MW	482.54
InChIKey	GCFJQRXCNZVCNH-SREBMQDQNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	62
Number_Heavy_Atoms	36
Number_Rings	6
Number_Bonds	67
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	8
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	2.95
logP	5.2778
PSA	85.81
MR	140.863
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-17.92784
PM7_Total_Energy_ev	-5713.7128
PM7_Electronic_Energy_ev	-54212.5156
PM7_Dipole_Debye	4.52722
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-7.619
PM7_LUMO_Energy_ev	-0.774
PM7_COSMO_Area_square_ang	464.83
PM7_COSMO_Volue_cubic_ang	569.72
PM7_Electron_Affinity_ev	0.774
PM7_Ionization_Energy_ev	7.619
PM7_Energy_Gap_ev	6.845
PM7_Global_Hardness_ev	3.4225
PM7_Global_Softness_ev	0.2921840759678597
PM7_Chemical_Potential_ev	-4.1965
PM7_Electronigativity_ev	4.1965
PM7_Back_Donation_Energy_ev	-0.855625
PM7_Electrophilicity_ev	2.572770233747261
OPENEYE_Name	7-[2-(2-methoxy-4-morpholino-anilino)quinazolin-4-yl]oxyindan-1-one
SMILES	c1ccc2c(c1)c(nc(n2)Nc3ccc(cc3OC)N4CCOCC4)Oc5cccc6c5C(=O)CC6
Canonical_SMILES	COc1cc(ccc1Nc1nc(Oc2cccc3c2C(=O)CC3)c2c(n1)cccc2)N1CCOCC1
InChI	1/C28H26N4O4/c1-34-25-17-19(32-13-15-35-16-14-32)10-11-22(25)30-28-29-21-7-3-2-6-20(21)27(31-28)36-24-8-4-5-18-9-12-23(33)26(18)24/h2-8,10-11,17H,9,12-16H2,1H3,(H,29,30,31)/f/h30H
InChI_3D	1S/C28H26N4O4/c1-34-25-17-19(32-13-15-35-16-14-32)10-11-22(25)30-28-29-21-7-3-2-6-20(21)27(31-28)36-24-8-4-5-18-9-12-23(33)26(18)24/h2-8,10-11,17H,9,12-16H2,1H3,(H,29,30,31)
AuxInfo	1/1/N:28,1,2,3,5,4,6,9,22,7,8,23,24,25,26,27,10,13,15,11,14,16,21,17,18,12,19,20,29,32,30,31,33,36,34,35/E:(13,14)(15,16)/F:m/E:m/rA:62nCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;d3;s2;;d7;s3;;d4;;s5d12;d6s11;s7d10;s8;d9s12;s10d16;s11;;s12;s13;s21s22;;;s24;s25;;s14d20;d19s20;s15s24s25;s16s20;d21;s26s27;s17s19;s18s28;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s28;s32;/rC:;0,1.0056,0;5.206,-1.9983,0;.8679,-.4977,0;5.2123,-3.0039,0;.8679,1.5135,0;3.4665,4.008,0;3.4669,3.0079,0;4.3347,-1.4958,0;5.2017,4.0135,0;1.7371,0,0;3.4663,-2.999,0;4.3387,-3.5021,0;1.7358,1.0056,0;4.3295,4.5133,0;4.3391,2.5082,0;3.4697,-1.999,0;5.2109,3.0084,0;2.6038,-.4989,0;3.4735,1.0079,0;2.7181,-3.6732,0;4.1296,-4.4872,0;3.1282,-4.5931,0;5.1899,6.0149,0;3.4549,6.0067,0;5.1852,7.0201,0;3.4502,7.0119,0;6.9429,3.0141,0;2.6012,1.5123,0;3.4748,.0023,0;4.3248,5.5133,0;4.3394,1.5082,0;1.7399,-3.4657,0;4.3153,7.5237,0;2.6037,-1.4989,0;6.0785,2.5113,0;-.4326,-.2506,0;-.4337,1.2543,0;5.6381,-1.7468,0;.8677,-.9977,0;5.6454,-3.2537,0;.8679,2.0135,0;3.0327,4.2565,0;3.0343,2.7571,0;4.3337,-.9958,0;5.6331,4.2662,0;4.6269,-4.5392,0;4.1299,-4.9872,0;3.2324,-5.0821,0;2.6527,-4.7478,0;5.3622,5.5455,0;5.682,6.1035,0;2.962,6.0907,0;3.2871,5.5357,0;5.6778,6.9346,0;5.3558,7.49,0;3.2751,7.4802,0;2.9584,6.9218,0;7.1943,2.5819,0;6.6915,3.4463,0;7.3751,3.2655,0;4.7725,1.2583,0;
Duplicates	CHEMBL5186571
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186500-0005186749/CHEMBL5186571.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186500-0005186749/CHEMBL5186571.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186500-0005186749/CHEMBL5186571.sdf