CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5197539 (2540414)

Formula C₃₀H₂₇N₉O₂

MW 545.6

InChIKey BDHIOOLOSXAACH-RWNLXMDSNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 68

Number_Heavy_Atoms 41

Number_Rings 6

Number_Bonds 73

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 11

HB_Donor 2

HB_Acceptor 5

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 11

Lipinski_Violations 2

XLogP3 0

XLogP 3.38

logP 5.23978

PSA 161.86

MR 160.113

ABS 0.17

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 101.14737

PM7_Total_Energy_ev -6313.51436

PM7_Electronic_Energy_ev -68238.72934

PM7_Dipole_Debye 4.00203

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.827

PM7_LUMO_Energy_ev -0.648

PM7_COSMO_Area_square_ang 482.27

PM7_COSMO_Volue_cubic_ang 649.39

PM7_Electron_Affinity_ev 0.648

PM7_Ionization_Energy_ev 8.827

PM7_Energy_Gap_ev 8.179

PM7_Global_Hardness_ev 4.0895

PM7_Global_Softness_ev 0.2445286709866732

PM7_Chemical_Potential_ev -4.7375

PM7_Electronigativity_ev 4.7375

PM7_Back_Donation_Energy_ev -1.022375

PM7_Electrophilicity_ev 2.744089283530994

OPENEYE_Name 2,4-diamino-6-[(2~{S},5~{S})-2-[5-(5-methoxy-3-pyridyl)-4-oxo-3-phenyl-quinazolin-2-yl]-5-methyl-pyrrolidin-1-yl]pyrimidine-5-carbonitrile

SMILES C(#N)c1c(nc(nc1N)N)N2C(CCC2C)c3nc4cccc(c4c(=O)n3c5ccccc5)c6cc(cnc6)OC

Canonical_SMILES COc1cncc(c1)c1cccc2c1c(=O)n(c(n2)[C@@H]1CC[C@@H](N1c1nc(N)nc(c1C#N)N)C)c1ccccc1

InChI 1/C30H27N9O2/c1-17-11-12-24(38(17)27-22(14-31)26(32)36-30(33)37-27)28-35-23-10-6-9-21(18-13-20(41-2)16-34-15-18)25(23)29(40)39(28)19-7-4-3-5-8-19/h3-10,13,15-17,24H,11-12H2,1-2H3,(H4,32,33,36,37)/f/h32-33H2

InChI_3D 1S/C30H27N9O2/c1-17-11-12-24(38(17)27-22(14-31)26(32)36-30(33)37-27)28-35-23-10-6-9-21(18-13-20(41-2)16-34-15-18)25(23)29(40)39(28)19-7-4-3-5-8-19/h3-10,13,15-17,24H,11-12H2,1-2H3,(H4,32,33,36,37)/t17-,24-/m0/s1

AuxInfo 1/1/N:29,30,2,3,4,5,8,9,6,7,26,25,10,1,11,12,28,15,18,19,14,13,17,27,16,21,20,24,23,22,31,38,39,32,35,34,33,37,36,40,41/E:(4,5)(7,8)/F:m/E:m/rA:68cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNNOOHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;s2;;d5;s5;s3;d4;;;;s1;s6;d10s11s14;d14;d7s16;d8s9;s10d12;d13;s13;;s16;;;s25;s24s25;s26;s28;;t1;d11s12;s20d22;d21s22;s17d24;s18s23s24;s20s27s28;s21;s22;d23;s19s30;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s25;s25;s26;s26;s27;s28;s29;s29;s29;s30;s30;s30;s38;s38;s39;s39;/rC:3.815,4.1089,0;6.7313,-1.8781,0;5.8666,-2.3806,0;6.7342,-.8781,0;0,1.0056,0;;.8679,1.5135,0;4.9961,-1.8779,0;5.8637,-.3755,0;.0018,-2.7487,0;1.737,-2.7518,0;.8668,-4.2529,0;4.6217,4.6999,0;.8679,-.4977,0;.8673,-2.2477,0;1.7371,0,0;1.7358,1.0056,0;4.9903,-.8728,0;-.0028,-3.7487,0;5.5421,4.296,0;4.5147,5.6941,0;6.2393,5.8845,0;2.6038,-.4989,0;3.4735,1.0079,0;5.3939,.9692,0;6.3898,1.0748,0;4.9888,1.8834,0;6.5995,2.0542,0;7.3116,3.6528,0;-.8737,-5.2459,0;3.0084,3.5179,0;1.7411,-3.757,0;6.3554,4.8863,0;5.3189,6.2884,0;2.6012,1.5123,0;3.4748,.0023,0;5.7293,2.556,0;3.599,6.096,0;7.0434,6.4789,0;2.6037,-1.4989,0;-.8705,-4.2459,0;7.1643,-2.1282,0;5.8673,-2.8806,0;7.1676,-.6288,0;-.4337,1.2543,0;-.4326,-.2506,0;.8679,2.0135,0;4.5638,-2.1292,0;5.8653,.1245,0;-.4307,-2.4979,0;2.1697,-2.5013,0;.8644,-4.7529,0;5.4979,.4801,0;4.9183,.8151,0;6.8871,1.0222,0;6.3899,.5748,0;4.6939,2.2872,0;7.0749,1.8993,0;6.8548,3.8562,0;7.7683,3.4493,0;7.515,4.1095,0;-.3737,-5.2475,0;-1.3737,-5.2443,0;-.8753,-5.7459,0;3.544,6.593,0;3.196,5.7999,0;7.5018,6.2793,0;6.9871,6.9757,0;

Duplicates CHEMBL5197539

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197500-0005197749/CHEMBL5197539.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197500-0005197749/CHEMBL5197539.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197500-0005197749/CHEMBL5197539.sdf

Formula	C₃₀H₂₇N₉O₂
MW	545.6
InChIKey	BDHIOOLOSXAACH-RWNLXMDSNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	68
Number_Heavy_Atoms	41
Number_Rings	6
Number_Bonds	73
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	11
HB_Donor	2
HB_Acceptor	5
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	11
Lipinski_Violations	2
XLogP3	0
XLogP	3.38
logP	5.23978
PSA	161.86
MR	160.113
ABS	0.17
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	101.14737
PM7_Total_Energy_ev	-6313.51436
PM7_Electronic_Energy_ev	-68238.72934
PM7_Dipole_Debye	4.00203
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.827
PM7_LUMO_Energy_ev	-0.648
PM7_COSMO_Area_square_ang	482.27
PM7_COSMO_Volue_cubic_ang	649.39
PM7_Electron_Affinity_ev	0.648
PM7_Ionization_Energy_ev	8.827
PM7_Energy_Gap_ev	8.179
PM7_Global_Hardness_ev	4.0895
PM7_Global_Softness_ev	0.2445286709866732
PM7_Chemical_Potential_ev	-4.7375
PM7_Electronigativity_ev	4.7375
PM7_Back_Donation_Energy_ev	-1.022375
PM7_Electrophilicity_ev	2.744089283530994
OPENEYE_Name	2,4-diamino-6-[(2~{S},5~{S})-2-[5-(5-methoxy-3-pyridyl)-4-oxo-3-phenyl-quinazolin-2-yl]-5-methyl-pyrrolidin-1-yl]pyrimidine-5-carbonitrile
SMILES	C(#N)c1c(nc(nc1N)N)N2C(CCC2C)c3nc4cccc(c4c(=O)n3c5ccccc5)c6cc(cnc6)OC
Canonical_SMILES	COc1cncc(c1)c1cccc2c1c(=O)n(c(n2)[C@@H]1CC[C@@H](N1c1nc(N)nc(c1C#N)N)C)c1ccccc1
InChI	1/C30H27N9O2/c1-17-11-12-24(38(17)27-22(14-31)26(32)36-30(33)37-27)28-35-23-10-6-9-21(18-13-20(41-2)16-34-15-18)25(23)29(40)39(28)19-7-4-3-5-8-19/h3-10,13,15-17,24H,11-12H2,1-2H3,(H4,32,33,36,37)/f/h32-33H2
InChI_3D	1S/C30H27N9O2/c1-17-11-12-24(38(17)27-22(14-31)26(32)36-30(33)37-27)28-35-23-10-6-9-21(18-13-20(41-2)16-34-15-18)25(23)29(40)39(28)19-7-4-3-5-8-19/h3-10,13,15-17,24H,11-12H2,1-2H3,(H4,32,33,36,37)/t17-,24-/m0/s1
AuxInfo	1/1/N:29,30,2,3,4,5,8,9,6,7,26,25,10,1,11,12,28,15,18,19,14,13,17,27,16,21,20,24,23,22,31,38,39,32,35,34,33,37,36,40,41/E:(4,5)(7,8)/F:m/E:m/rA:68cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNNOOHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;s2;;d5;s5;s3;d4;;;;s1;s6;d10s11s14;d14;d7s16;d8s9;s10d12;d13;s13;;s16;;;s25;s24s25;s26;s28;;t1;d11s12;s20d22;d21s22;s17d24;s18s23s24;s20s27s28;s21;s22;d23;s19s30;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s25;s25;s26;s26;s27;s28;s29;s29;s29;s30;s30;s30;s38;s38;s39;s39;/rC:3.815,4.1089,0;6.7313,-1.8781,0;5.8666,-2.3806,0;6.7342,-.8781,0;0,1.0056,0;;.8679,1.5135,0;4.9961,-1.8779,0;5.8637,-.3755,0;.0018,-2.7487,0;1.737,-2.7518,0;.8668,-4.2529,0;4.6217,4.6999,0;.8679,-.4977,0;.8673,-2.2477,0;1.7371,0,0;1.7358,1.0056,0;4.9903,-.8728,0;-.0028,-3.7487,0;5.5421,4.296,0;4.5147,5.6941,0;6.2393,5.8845,0;2.6038,-.4989,0;3.4735,1.0079,0;5.3939,.9692,0;6.3898,1.0748,0;4.9888,1.8834,0;6.5995,2.0542,0;7.3116,3.6528,0;-.8737,-5.2459,0;3.0084,3.5179,0;1.7411,-3.757,0;6.3554,4.8863,0;5.3189,6.2884,0;2.6012,1.5123,0;3.4748,.0023,0;5.7293,2.556,0;3.599,6.096,0;7.0434,6.4789,0;2.6037,-1.4989,0;-.8705,-4.2459,0;7.1643,-2.1282,0;5.8673,-2.8806,0;7.1676,-.6288,0;-.4337,1.2543,0;-.4326,-.2506,0;.8679,2.0135,0;4.5638,-2.1292,0;5.8653,.1245,0;-.4307,-2.4979,0;2.1697,-2.5013,0;.8644,-4.7529,0;5.4979,.4801,0;4.9183,.8151,0;6.8871,1.0222,0;6.3899,.5748,0;4.6939,2.2872,0;7.0749,1.8993,0;6.8548,3.8562,0;7.7683,3.4493,0;7.515,4.1095,0;-.3737,-5.2475,0;-1.3737,-5.2443,0;-.8753,-5.7459,0;3.544,6.593,0;3.196,5.7999,0;7.5018,6.2793,0;6.9871,6.9757,0;
Duplicates	CHEMBL5197539
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197500-0005197749/CHEMBL5197539.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197500-0005197749/CHEMBL5197539.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197500-0005197749/CHEMBL5197539.sdf