CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5187279 (2529176)

Formula C₂₄H₂₃N₉O

MW 453.51

InChIKey WAUIYTKTBGBVAN-ONCAEJJCNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 57

Number_Heavy_Atoms 34

Number_Rings 5

Number_Bonds 61

Rotat_Bonds 3

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 0

XLogP3 0

XLogP 2.17

logP 3.87258

PSA 152.63

MR 133.151

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 94.91421

PM7_Total_Energy_ev -5228.65859

PM7_Electronic_Energy_ev -51148.61939

PM7_Dipole_Debye 1.58039

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.996

PM7_LUMO_Energy_ev -0.799

PM7_COSMO_Area_square_ang 413.94

PM7_COSMO_Volue_cubic_ang 523.18

PM7_Electron_Affinity_ev 0.799

PM7_Ionization_Energy_ev 8.996

PM7_Energy_Gap_ev 8.197

PM7_Global_Hardness_ev 4.0985

PM7_Global_Softness_ev 0.2439917042820544

PM7_Chemical_Potential_ev -4.8975

PM7_Electronigativity_ev 4.8975

PM7_Back_Donation_Energy_ev -1.024625

PM7_Electrophilicity_ev 2.926132274002684

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

SMILES C(#N)c1c(nc(nc1N)N)N2C(CCC2C)c3nc4cccc(c4c(=O)n3c5cccnc5)C

Canonical_SMILES N#Cc1c(N)nc(nc1N1[C@@H](C)CC[C@H]1c1nc2cccc(c2c(=O)n1c1cccnc1)C)N

InChI 1/C24H23N9O/c1-13-5-3-7-17-19(13)23(34)33(15-6-4-10-28-12-15)22(29-17)18-9-8-14(2)32(18)21-16(11-25)20(26)30-24(27)31-21/h3-7,10,12,14,18H,8-9H2,1-2H3,(H4,26,27,30,31)/f/h26-27H2

InChI_3D 1S/C24H23N9O/c1-13-5-3-7-17-19(13)23(34)33(15-6-4-10-28-12-15)22(29-17)18-9-8-14(2)32(18)21-16(11-25)20(26)30-24(27)31-21/h3-7,10,12,14,18H,8-9H2,1-2H3,(H4,26,27,30,31)/t14-,18-/m0/s1

AuxInfo 1/1/N:23,24,2,3,4,6,5,20,19,7,1,8,11,22,13,9,12,21,10,15,14,18,17,16,25,32,33,26,29,28,27,31,30,34/F:m/rA:57cCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNNOHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d2;s2;d3;s3;;s1;;s4d10;d5s10;s6d8;d9;s9;;s10;;;s19;s18s19;s20;s11;s22;t1;d7s8;s14d16;d15s16;s12d18;s13s17s18;s14s21s22;s15;s16;d17;s2;s3;s4;s5;s6;s7;s8;s19;s19;s20;s20;s21;s22;s23;s23;s23;s24;s24;s24;s32;s32;s33;s33;/rC:3.815,4.1089,0;0,1.0056,0;5.8555,-2.3767,0;;.8679,1.5135,0;4.9917,-1.8728,0;6.7268,-1.8754,0;5.8616,-.3715,0;4.6217,4.6999,0;1.7371,0,0;.8679,-.4977,0;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;.8676,-1.4977,0;7.3116,3.6528,0;3.0084,3.5179,0;6.7342,-.8703,0;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;-.4337,1.2543,0;5.854,-2.8767,0;-.4326,-.2506,0;.8679,2.0135,0;4.5583,-2.1222,0;7.1587,-2.1274,0;5.8609,.1285,0;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;1.3676,-1.4979,0;.3676,-1.4975,0;.8674,-1.9977,0;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 CHEMBL5187279

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187250-0005187499/CHEMBL5187279.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187250-0005187499/CHEMBL5187279.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187250-0005187499/CHEMBL5187279.sdf

Formula	C₂₄H₂₃N₉O
MW	453.51
InChIKey	WAUIYTKTBGBVAN-ONCAEJJCNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	57
Number_Heavy_Atoms	34
Number_Rings	5
Number_Bonds	61
Rotat_Bonds	3
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	0
XLogP3	0
XLogP	2.17
logP	3.87258
PSA	152.63
MR	133.151
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	94.91421
PM7_Total_Energy_ev	-5228.65859
PM7_Electronic_Energy_ev	-51148.61939
PM7_Dipole_Debye	1.58039
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.996
PM7_LUMO_Energy_ev	-0.799
PM7_COSMO_Area_square_ang	413.94
PM7_COSMO_Volue_cubic_ang	523.18
PM7_Electron_Affinity_ev	0.799
PM7_Ionization_Energy_ev	8.996
PM7_Energy_Gap_ev	8.197
PM7_Global_Hardness_ev	4.0985
PM7_Global_Softness_ev	0.2439917042820544
PM7_Chemical_Potential_ev	-4.8975
PM7_Electronigativity_ev	4.8975
PM7_Back_Donation_Energy_ev	-1.024625
PM7_Electrophilicity_ev	2.926132274002684
OPENEYE_Name	2,4-diamino-6-[(2~{S},5~{S})-2-methyl-5-[5-methyl-4-oxo-3-(3-pyridyl)quinazolin-2-yl]pyrrolidin-1-yl]pyrimidine-5-carbonitrile
SMILES	C(#N)c1c(nc(nc1N)N)N2C(CCC2C)c3nc4cccc(c4c(=O)n3c5cccnc5)C
Canonical_SMILES	N#Cc1c(N)nc(nc1N1[C@@H](C)CC[C@H]1c1nc2cccc(c2c(=O)n1c1cccnc1)C)N
InChI	1/C24H23N9O/c1-13-5-3-7-17-19(13)23(34)33(15-6-4-10-28-12-15)22(29-17)18-9-8-14(2)32(18)21-16(11-25)20(26)30-24(27)31-21/h3-7,10,12,14,18H,8-9H2,1-2H3,(H4,26,27,30,31)/f/h26-27H2
InChI_3D	1S/C24H23N9O/c1-13-5-3-7-17-19(13)23(34)33(15-6-4-10-28-12-15)22(29-17)18-9-8-14(2)32(18)21-16(11-25)20(26)30-24(27)31-21/h3-7,10,12,14,18H,8-9H2,1-2H3,(H4,26,27,30,31)/t14-,18-/m0/s1
AuxInfo	1/1/N:23,24,2,3,4,6,5,20,19,7,1,8,11,22,13,9,12,21,10,15,14,18,17,16,25,32,33,26,29,28,27,31,30,34/F:m/rA:57cCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNNOHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d2;s2;d3;s3;;s1;;s4d10;d5s10;s6d8;d9;s9;;s10;;;s19;s18s19;s20;s11;s22;t1;d7s8;s14d16;d15s16;s12d18;s13s17s18;s14s21s22;s15;s16;d17;s2;s3;s4;s5;s6;s7;s8;s19;s19;s20;s20;s21;s22;s23;s23;s23;s24;s24;s24;s32;s32;s33;s33;/rC:3.815,4.1089,0;0,1.0056,0;5.8555,-2.3767,0;;.8679,1.5135,0;4.9917,-1.8728,0;6.7268,-1.8754,0;5.8616,-.3715,0;4.6217,4.6999,0;1.7371,0,0;.8679,-.4977,0;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;.8676,-1.4977,0;7.3116,3.6528,0;3.0084,3.5179,0;6.7342,-.8703,0;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;-.4337,1.2543,0;5.854,-2.8767,0;-.4326,-.2506,0;.8679,2.0135,0;4.5583,-2.1222,0;7.1587,-2.1274,0;5.8609,.1285,0;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;1.3676,-1.4979,0;.3676,-1.4975,0;.8674,-1.9977,0;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	CHEMBL5187279
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187250-0005187499/CHEMBL5187279.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187250-0005187499/CHEMBL5187279.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187250-0005187499/CHEMBL5187279.sdf