CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5194893 (2537544)

Formula C₂₉H₂₅N₉O

MW 515.58

InChIKey DRBRDLWANACQMV-QQYRQHAVNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 64

Number_Heavy_Atoms 39

Number_Rings 6

Number_Bonds 69

Rotat_Bonds 4

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 10

HB_Donor 2

HB_Acceptor 5

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 10

Lipinski_Violations 1

XLogP3 0

XLogP 3.53

logP 5.23118

PSA 152.63

MR 153.621

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 139.22587

PM7_Total_Energy_ev -5868.64545

PM7_Electronic_Energy_ev -62416.29857

PM7_Dipole_Debye 5.27977

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.847

PM7_LUMO_Energy_ev -0.686

PM7_COSMO_Area_square_ang 455.33

PM7_COSMO_Volue_cubic_ang 615.27

PM7_Electron_Affinity_ev 0.686

PM7_Ionization_Energy_ev 8.847

PM7_Energy_Gap_ev 8.161

PM7_Global_Hardness_ev 4.0805

PM7_Global_Softness_ev 0.24506800637176818

PM7_Chemical_Potential_ev -4.7665

PM7_Electronigativity_ev 4.7665

PM7_Back_Donation_Energy_ev -1.020125

PM7_Electrophilicity_ev 2.7839140117632644

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

SMILES C(#N)c1c(nc(nc1N)N)N2C(CCC2C)c3nc4cccc(c4c(=O)n3c5ccccc5)c6cccnc6

Canonical_SMILES N#Cc1c(N)nc(nc1N1[C@@H](C)CC[C@H]1c1nc2cccc(c2c(=O)n1c1ccccc1)c1cccnc1)N

InChI 1/C29H25N9O/c1-17-12-13-23(37(17)26-21(15-30)25(31)35-29(32)36-26)27-34-22-11-5-10-20(18-7-6-14-33-16-18)24(22)28(39)38(27)19-8-3-2-4-9-19/h2-11,14,16-17,23H,12-13H2,1H3,(H4,31,32,35,36)/f/h31-32H2

InChI_3D 1S/C29H25N9O/c1-17-12-13-23(37(17)26-21(15-30)25(31)35-29(32)36-26)27-34-22-11-5-10-20(18-7-6-14-33-16-18)24(22)28(39)38(27)19-8-3-2-4-9-19/h2-11,14,16-17,23H,12-13H2,1H3,(H4,31,32,35,36)/t17-,23-/m0/s1

AuxInfo 1/1/N:29,2,3,4,5,6,8,10,11,7,9,26,25,12,1,13,28,15,19,16,14,18,27,17,21,20,24,23,22,30,37,38,31,34,33,32,36,35,39/E:(3,4)(8,9)/F:m/E:m/rA:64cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNNOHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;s2;;;d5;d6;s5;s3;d4;s6;;s1;s8d13;s7s15;d16;d9s17;d10s11;d14;s14;;s17;;;s25;s24s25;s26;s28;t1;d12s13;s20d22;d21s22;s18d24;s19s23s24;s20s27s28;s21;s22;d23;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s25;s25;s26;s26;s27;s28;s29;s29;s29;s37;s37;s38;s38;/rC:3.815,4.1089,0;6.7313,-1.8781,0;5.8666,-2.3806,0;6.7342,-.8781,0;0,1.0056,0;1.7365,-3.7493,0;;1.7325,-2.7493,0;.8679,1.5135,0;4.9961,-1.8779,0;5.8637,-.3755,0;.8666,-4.2529,0;-.0026,-2.7513,0;4.6217,4.6999,0;.8673,-2.2477,0;.8679,-.4977,0;1.7371,0,0;1.7358,1.0056,0;4.9903,-.8728,0;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;3.0084,3.5179,0;-.0074,-3.7564,0;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;7.1643,-2.1282,0;5.8673,-2.8806,0;7.1676,-.6288,0;-.4337,1.2543,0;2.1702,-3.9982,0;-.4326,-.2506,0;2.1652,-2.4988,0;.8679,2.0135,0;4.5638,-2.1292,0;5.8653,.1245,0;.8686,-4.7529,0;-.4352,-2.5005,0;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;3.544,6.593,0;3.196,5.7999,0;7.5018,6.2793,0;6.9871,6.9757,0;

Duplicates CHEMBL5194893

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194750-0005194999/CHEMBL5194893.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194750-0005194999/CHEMBL5194893.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194750-0005194999/CHEMBL5194893.sdf

Formula	C₂₉H₂₅N₉O
MW	515.58
InChIKey	DRBRDLWANACQMV-QQYRQHAVNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	64
Number_Heavy_Atoms	39
Number_Rings	6
Number_Bonds	69
Rotat_Bonds	4
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	10
HB_Donor	2
HB_Acceptor	5
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	10
Lipinski_Violations	1
XLogP3	0
XLogP	3.53
logP	5.23118
PSA	152.63
MR	153.621
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	139.22587
PM7_Total_Energy_ev	-5868.64545
PM7_Electronic_Energy_ev	-62416.29857
PM7_Dipole_Debye	5.27977
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.847
PM7_LUMO_Energy_ev	-0.686
PM7_COSMO_Area_square_ang	455.33
PM7_COSMO_Volue_cubic_ang	615.27
PM7_Electron_Affinity_ev	0.686
PM7_Ionization_Energy_ev	8.847
PM7_Energy_Gap_ev	8.161
PM7_Global_Hardness_ev	4.0805
PM7_Global_Softness_ev	0.24506800637176818
PM7_Chemical_Potential_ev	-4.7665
PM7_Electronigativity_ev	4.7665
PM7_Back_Donation_Energy_ev	-1.020125
PM7_Electrophilicity_ev	2.7839140117632644
OPENEYE_Name	2,4-diamino-6-[(1~{R},2~{S},5~{S})-2-methyl-5-[4-oxo-3-phenyl-5-(3-pyridyl)quinazolin-2-yl]pyrrolidin-1-yl]pyrimidine-5-carbonitrile
SMILES	C(#N)c1c(nc(nc1N)N)N2C(CCC2C)c3nc4cccc(c4c(=O)n3c5ccccc5)c6cccnc6
Canonical_SMILES	N#Cc1c(N)nc(nc1N1[C@@H](C)CC[C@H]1c1nc2cccc(c2c(=O)n1c1ccccc1)c1cccnc1)N
InChI	1/C29H25N9O/c1-17-12-13-23(37(17)26-21(15-30)25(31)35-29(32)36-26)27-34-22-11-5-10-20(18-7-6-14-33-16-18)24(22)28(39)38(27)19-8-3-2-4-9-19/h2-11,14,16-17,23H,12-13H2,1H3,(H4,31,32,35,36)/f/h31-32H2
InChI_3D	1S/C29H25N9O/c1-17-12-13-23(37(17)26-21(15-30)25(31)35-29(32)36-26)27-34-22-11-5-10-20(18-7-6-14-33-16-18)24(22)28(39)38(27)19-8-3-2-4-9-19/h2-11,14,16-17,23H,12-13H2,1H3,(H4,31,32,35,36)/t17-,23-/m0/s1
AuxInfo	1/1/N:29,2,3,4,5,6,8,10,11,7,9,26,25,12,1,13,28,15,19,16,14,18,27,17,21,20,24,23,22,30,37,38,31,34,33,32,36,35,39/E:(3,4)(8,9)/F:m/E:m/rA:64cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNNOHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;s2;;;d5;d6;s5;s3;d4;s6;;s1;s8d13;s7s15;d16;d9s17;d10s11;d14;s14;;s17;;;s25;s24s25;s26;s28;t1;d12s13;s20d22;d21s22;s18d24;s19s23s24;s20s27s28;s21;s22;d23;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s25;s25;s26;s26;s27;s28;s29;s29;s29;s37;s37;s38;s38;/rC:3.815,4.1089,0;6.7313,-1.8781,0;5.8666,-2.3806,0;6.7342,-.8781,0;0,1.0056,0;1.7365,-3.7493,0;;1.7325,-2.7493,0;.8679,1.5135,0;4.9961,-1.8779,0;5.8637,-.3755,0;.8666,-4.2529,0;-.0026,-2.7513,0;4.6217,4.6999,0;.8673,-2.2477,0;.8679,-.4977,0;1.7371,0,0;1.7358,1.0056,0;4.9903,-.8728,0;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;3.0084,3.5179,0;-.0074,-3.7564,0;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;7.1643,-2.1282,0;5.8673,-2.8806,0;7.1676,-.6288,0;-.4337,1.2543,0;2.1702,-3.9982,0;-.4326,-.2506,0;2.1652,-2.4988,0;.8679,2.0135,0;4.5638,-2.1292,0;5.8653,.1245,0;.8686,-4.7529,0;-.4352,-2.5005,0;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;3.544,6.593,0;3.196,5.7999,0;7.5018,6.2793,0;6.9871,6.9757,0;
Duplicates	CHEMBL5194893
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194750-0005194999/CHEMBL5194893.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194750-0005194999/CHEMBL5194893.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194750-0005194999/CHEMBL5194893.sdf