CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5189303 (2531367)

Formula C₂₆H₂₄FN₉O

MW 497.54

InChIKey DUEZCIIABAXAPV-AFXNFOHMNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 61

Number_Heavy_Atoms 37

Number_Rings 6

Number_Bonds 66

Rotat_Bonds 3

Unbranched_Chain 2

Chiral_Centers 3

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 2.87

logP 4.48348

PSA 152.63

MR 140.45

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 52.7562

PM7_Total_Energy_ev -5953.38544

PM7_Electronic_Energy_ev -59974.26225

PM7_Dipole_Debye 1.83946

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.115

PM7_LUMO_Energy_ev -1.12

PM7_COSMO_Area_square_ang 438.17

PM7_COSMO_Volue_cubic_ang 560.29

PM7_Electron_Affinity_ev 1.12

PM7_Ionization_Energy_ev 9.115

PM7_Energy_Gap_ev 7.995

PM7_Global_Hardness_ev 3.9975

PM7_Global_Softness_ev 0.2501563477173233

PM7_Chemical_Potential_ev -5.1175

PM7_Electronigativity_ev 5.1175

PM7_Back_Donation_Energy_ev -0.999375

PM7_Electrophilicity_ev 3.275648061288305

OPENEYE_Name 4-[(2~{S},3~{a}~{S},7~{a}~{S})-2-[5-fluoro-4-oxo-3-(3-pyridyl)quinazolin-2-yl]-2,3,3~{a},4,5,6,7,7~{a}-octahydroindol-1-yl]-2,6-diamino-pyrimidine-5-carbonitrile

SMILES C(#N)c1c(nc(nc1N)N)N2C(CC3C2CCCC3)c4nc5cccc(c5c(=O)n4c6cccnc6)F

Canonical_SMILES N#Cc1c(N)nc(nc1N1[C@H]2CCCC[C@H]2C[C@H]1c1nc2cccc(c2c(=O)n1c1cccnc1)F)N

InChI 1/C26H24FN9O/c27-17-7-3-8-18-21(17)25(37)35(15-6-4-10-31-13-15)24(32-18)20-11-14-5-1-2-9-19(14)36(20)23-16(12-28)22(29)33-26(30)34-23/h3-4,6-8,10,13-14,19-20H,1-2,5,9,11H2,(H4,29,30,33,34)/f/h29-30H2

InChI_3D 1S/C26H24FN9O/c27-17-7-3-8-18-21(17)25(37)35(15-6-4-10-31-13-15)24(32-18)20-11-14-5-1-2-9-19(14)36(20)23-16(12-28)22(29)33-26(30)34-23/h3-4,6-8,10,13-14,19-20H,1-2,5,9,11H2,(H4,29,30,33,34)/t14-,19-,20-/m0/s1

AuxInfo 1/1/N:19,20,2,3,21,5,6,4,22,7,23,1,8,25,12,9,13,11,26,24,10,15,14,18,17,16,37,27,34,35,28,31,30,29,32,33,36/F:m/rA:61cCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNNOFHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d2;d3;s2;s3;;s1;;s4d10;s5d8;d6s10;d9;s9;;s10;;;s19;s19;s20;;s18s23;s21s23;s22s25;t1;d7s8;s14d16;d15s16;s11d18;s12s17s18;s14s24s26;s15;s16;d17;s13;s2;s3;s4;s5;s6;s7;s8;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s25;s26;s34;s34;s35;s35;/rC:8.3821,2.5732,0;0,1.0056,0;5.206,-2.0016,0;.8679,1.5135,0;4.3422,-1.4978,0;;6.0773,-1.5004,0;5.2121,.0035,0;8.2793,1.5785,0;1.7371,0,0;1.7358,1.0056,0;4.3408,-.4978,0;.8679,-.4977,0;7.3624,1.1667,0;9.0886,.991,0;8.0731,-.4158,0;2.6038,-.4989,0;3.4735,1.0079,0;5.5255,5.1637,0;6.4822,4.8532,0;4.784,4.4918,0;6.6974,3.8707,0;4.3966,2.698,0;4.9888,1.8834,0;4.9884,3.5129,0;5.9462,3.202,0;8.4848,3.5679,0;6.0848,-.4953,0;7.2548,.1675,0;8.99,-.0041,0;2.6012,1.5123,0;3.4748,.0023,0;5.9464,2.1949,0;10.0008,1.4006,0;7.9746,-1.411,0;2.6037,-1.4989,0;.8676,-1.4977,0;-.4337,1.2543,0;5.2045,-2.5016,0;.8679,2.0135,0;3.9088,-1.7471,0;-.4326,-.2506,0;6.5092,-1.7523,0;5.2114,.5035,0;5.1308,5.4707,0;5.7597,5.6055,0;6.5506,5.3485,0;6.9818,4.8727,0;4.3202,4.3052,0;4.5187,4.9156,0;7.1605,4.0591,0;6.9616,3.4463,0;4.0251,2.3634,0;4.0249,3.0325,0;5.1923,1.4267,0;5.3605,3.8468,0;6.4024,2.9974,0;10.4063,1.108,0;10.0515,1.8981,0;8.3809,-1.7024,0;7.519,-1.6171,0;

Duplicates CHEMBL5189303

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189250-0005189499/CHEMBL5189303.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189250-0005189499/CHEMBL5189303.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189250-0005189499/CHEMBL5189303.sdf

Formula	C₂₆H₂₄FN₉O
MW	497.54
InChIKey	DUEZCIIABAXAPV-AFXNFOHMNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	61
Number_Heavy_Atoms	37
Number_Rings	6
Number_Bonds	66
Rotat_Bonds	3
Unbranched_Chain	2
Chiral_Centers	3
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	2.87
logP	4.48348
PSA	152.63
MR	140.45
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	52.7562
PM7_Total_Energy_ev	-5953.38544
PM7_Electronic_Energy_ev	-59974.26225
PM7_Dipole_Debye	1.83946
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.115
PM7_LUMO_Energy_ev	-1.12
PM7_COSMO_Area_square_ang	438.17
PM7_COSMO_Volue_cubic_ang	560.29
PM7_Electron_Affinity_ev	1.12
PM7_Ionization_Energy_ev	9.115
PM7_Energy_Gap_ev	7.995
PM7_Global_Hardness_ev	3.9975
PM7_Global_Softness_ev	0.2501563477173233
PM7_Chemical_Potential_ev	-5.1175
PM7_Electronigativity_ev	5.1175
PM7_Back_Donation_Energy_ev	-0.999375
PM7_Electrophilicity_ev	3.275648061288305
OPENEYE_Name	4-[(2~{S},3~{a}~{S},7~{a}~{S})-2-[5-fluoro-4-oxo-3-(3-pyridyl)quinazolin-2-yl]-2,3,3~{a},4,5,6,7,7~{a}-octahydroindol-1-yl]-2,6-diamino-pyrimidine-5-carbonitrile
SMILES	C(#N)c1c(nc(nc1N)N)N2C(CC3C2CCCC3)c4nc5cccc(c5c(=O)n4c6cccnc6)F
Canonical_SMILES	N#Cc1c(N)nc(nc1N1[C@H]2CCCC[C@H]2C[C@H]1c1nc2cccc(c2c(=O)n1c1cccnc1)F)N
InChI	1/C26H24FN9O/c27-17-7-3-8-18-21(17)25(37)35(15-6-4-10-31-13-15)24(32-18)20-11-14-5-1-2-9-19(14)36(20)23-16(12-28)22(29)33-26(30)34-23/h3-4,6-8,10,13-14,19-20H,1-2,5,9,11H2,(H4,29,30,33,34)/f/h29-30H2
InChI_3D	1S/C26H24FN9O/c27-17-7-3-8-18-21(17)25(37)35(15-6-4-10-31-13-15)24(32-18)20-11-14-5-1-2-9-19(14)36(20)23-16(12-28)22(29)33-26(30)34-23/h3-4,6-8,10,13-14,19-20H,1-2,5,9,11H2,(H4,29,30,33,34)/t14-,19-,20-/m0/s1
AuxInfo	1/1/N:19,20,2,3,21,5,6,4,22,7,23,1,8,25,12,9,13,11,26,24,10,15,14,18,17,16,37,27,34,35,28,31,30,29,32,33,36/F:m/rA:61cCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNNOFHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d2;d3;s2;s3;;s1;;s4d10;s5d8;d6s10;d9;s9;;s10;;;s19;s19;s20;;s18s23;s21s23;s22s25;t1;d7s8;s14d16;d15s16;s11d18;s12s17s18;s14s24s26;s15;s16;d17;s13;s2;s3;s4;s5;s6;s7;s8;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s25;s26;s34;s34;s35;s35;/rC:8.3821,2.5732,0;0,1.0056,0;5.206,-2.0016,0;.8679,1.5135,0;4.3422,-1.4978,0;;6.0773,-1.5004,0;5.2121,.0035,0;8.2793,1.5785,0;1.7371,0,0;1.7358,1.0056,0;4.3408,-.4978,0;.8679,-.4977,0;7.3624,1.1667,0;9.0886,.991,0;8.0731,-.4158,0;2.6038,-.4989,0;3.4735,1.0079,0;5.5255,5.1637,0;6.4822,4.8532,0;4.784,4.4918,0;6.6974,3.8707,0;4.3966,2.698,0;4.9888,1.8834,0;4.9884,3.5129,0;5.9462,3.202,0;8.4848,3.5679,0;6.0848,-.4953,0;7.2548,.1675,0;8.99,-.0041,0;2.6012,1.5123,0;3.4748,.0023,0;5.9464,2.1949,0;10.0008,1.4006,0;7.9746,-1.411,0;2.6037,-1.4989,0;.8676,-1.4977,0;-.4337,1.2543,0;5.2045,-2.5016,0;.8679,2.0135,0;3.9088,-1.7471,0;-.4326,-.2506,0;6.5092,-1.7523,0;5.2114,.5035,0;5.1308,5.4707,0;5.7597,5.6055,0;6.5506,5.3485,0;6.9818,4.8727,0;4.3202,4.3052,0;4.5187,4.9156,0;7.1605,4.0591,0;6.9616,3.4463,0;4.0251,2.3634,0;4.0249,3.0325,0;5.1923,1.4267,0;5.3605,3.8468,0;6.4024,2.9974,0;10.4063,1.108,0;10.0515,1.8981,0;8.3809,-1.7024,0;7.519,-1.6171,0;
Duplicates	CHEMBL5189303
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189250-0005189499/CHEMBL5189303.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189250-0005189499/CHEMBL5189303.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189250-0005189499/CHEMBL5189303.sdf