CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5185681 (2527476)

Formula C₂₄H₁₉ClF₂N₈O

MW 508.92

InChIKey XIASIBZKVCTJTC-AFXNFOHMNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 55

Number_Heavy_Atoms 36

Number_Rings 5

Number_Bonds 59

Rotat_Bonds 3

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 9

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 9

Lipinski_Violations 1

XLogP3 0

XLogP 3.74

logP 5.10078

PSA 139.74

MR 135.316

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -6.48228

PM7_Total_Energy_ev -6186.59073

PM7_Electronic_Energy_ev -57718.60179

PM7_Dipole_Debye 3.50036

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.189

PM7_LUMO_Energy_ev -1.3

PM7_COSMO_Area_square_ang 432.99

PM7_COSMO_Volue_cubic_ang 547.34

PM7_Electron_Affinity_ev 1.3

PM7_Ionization_Energy_ev 9.189

PM7_Energy_Gap_ev 7.889

PM7_Global_Hardness_ev 3.9445

PM7_Global_Softness_ev 0.25351755609075927

PM7_Chemical_Potential_ev -5.2445

PM7_Electronigativity_ev 5.2445

PM7_Back_Donation_Energy_ev -0.986125

PM7_Electrophilicity_ev 3.4864723348966917

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

SMILES C(#N)c1c(nc(nc1N)N)N2C(CCC2C)c3nc4cccc(c4c(=O)n3c5cc(cc(c5)F)F)Cl

Canonical_SMILES N#Cc1c(N)nc(nc1N1[C@@H](C)CC[C@H]1c1nc2cccc(c2c(=O)n1c1cc(F)cc(c1)F)Cl)N

InChI 1/C24H19ClF2N8O/c1-11-5-6-18(34(11)21-15(10-28)20(29)32-24(30)33-21)22-31-17-4-2-3-16(25)19(17)23(36)35(22)14-8-12(26)7-13(27)9-14/h2-4,7-9,11,18H,5-6H2,1H3,(H4,29,30,32,33)/f/h29-30H2

InChI_3D 1S/C24H19ClF2N8O/c1-11-5-6-18(34(11)21-15(10-28)20(29)32-24(30)33-21)22-31-17-4-2-3-16(25)19(17)23(36)35(22)14-8-12(26)7-13(27)9-14/h2-4,7-9,11,18H,5-6H2,1H3,(H4,29,30,32,33)/t11-,18-/m0/s1

AuxInfo 1/1/N:24,2,4,3,21,20,7,5,6,1,23,12,13,11,8,14,10,22,9,16,15,19,18,17,36,34,35,25,31,32,28,27,26,30,29,33/E:(8,9)(12,13)(26,27)/F:m/E:m/rA:55cCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNOFFClHHHHHHHHHHHHHHHHHHH/rB:;d2;s2;;;;s1;;s3d9;d5s6;s5d7;d6s7;d4s9;d8;s8;;s9;;;s20;s19s20;s21;s23;t1;s15d17;d16s17;s10d19;s11s18s19;s15s22s23;s16;s17;d18;s12;s13;s14;s2;s3;s4;s5;s6;s7;s20;s20;s21;s21;s22;s23;s24;s24;s24;s31;s31;s32;s32;/rC:3.815,4.1089,0;0,1.0056,0;.8679,1.5135,0;;4.9917,-1.8728,0;5.8616,-.3715,0;6.7268,-1.8754,0;4.6217,4.6999,0;1.7371,0,0;1.7358,1.0056,0;4.9903,-.8728,0;5.8555,-2.3767,0;6.7342,-.8703,0;.8679,-.4977,0;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;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;5.8525,-3.3767,0;7.601,-.3716,0;.8676,-1.4977,0;-.4337,1.2543,0;.8679,2.0135,0;-.4326,-.2506,0;4.5583,-2.1222,0;5.8609,.1285,0;7.1587,-2.1274,0;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 CHEMBL5185681

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185500-0005185749/CHEMBL5185681.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185500-0005185749/CHEMBL5185681.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185500-0005185749/CHEMBL5185681.sdf

Formula	C₂₄H₁₉ClF₂N₈O
MW	508.92
InChIKey	XIASIBZKVCTJTC-AFXNFOHMNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	55
Number_Heavy_Atoms	36
Number_Rings	5
Number_Bonds	59
Rotat_Bonds	3
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	9
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	9
Lipinski_Violations	1
XLogP3	0
XLogP	3.74
logP	5.10078
PSA	139.74
MR	135.316
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-6.48228
PM7_Total_Energy_ev	-6186.59073
PM7_Electronic_Energy_ev	-57718.60179
PM7_Dipole_Debye	3.50036
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.189
PM7_LUMO_Energy_ev	-1.3
PM7_COSMO_Area_square_ang	432.99
PM7_COSMO_Volue_cubic_ang	547.34
PM7_Electron_Affinity_ev	1.3
PM7_Ionization_Energy_ev	9.189
PM7_Energy_Gap_ev	7.889
PM7_Global_Hardness_ev	3.9445
PM7_Global_Softness_ev	0.25351755609075927
PM7_Chemical_Potential_ev	-5.2445
PM7_Electronigativity_ev	5.2445
PM7_Back_Donation_Energy_ev	-0.986125
PM7_Electrophilicity_ev	3.4864723348966917
OPENEYE_Name	2,4-diamino-6-[(2~{S},5~{S})-2-[5-chloro-3-(3,5-difluorophenyl)-4-oxo-quinazolin-2-yl]-5-methyl-pyrrolidin-1-yl]pyrimidine-5-carbonitrile
SMILES	C(#N)c1c(nc(nc1N)N)N2C(CCC2C)c3nc4cccc(c4c(=O)n3c5cc(cc(c5)F)F)Cl
Canonical_SMILES	N#Cc1c(N)nc(nc1N1[C@@H](C)CC[C@H]1c1nc2cccc(c2c(=O)n1c1cc(F)cc(c1)F)Cl)N
InChI	1/C24H19ClF2N8O/c1-11-5-6-18(34(11)21-15(10-28)20(29)32-24(30)33-21)22-31-17-4-2-3-16(25)19(17)23(36)35(22)14-8-12(26)7-13(27)9-14/h2-4,7-9,11,18H,5-6H2,1H3,(H4,29,30,32,33)/f/h29-30H2
InChI_3D	1S/C24H19ClF2N8O/c1-11-5-6-18(34(11)21-15(10-28)20(29)32-24(30)33-21)22-31-17-4-2-3-16(25)19(17)23(36)35(22)14-8-12(26)7-13(27)9-14/h2-4,7-9,11,18H,5-6H2,1H3,(H4,29,30,32,33)/t11-,18-/m0/s1
AuxInfo	1/1/N:24,2,4,3,21,20,7,5,6,1,23,12,13,11,8,14,10,22,9,16,15,19,18,17,36,34,35,25,31,32,28,27,26,30,29,33/E:(8,9)(12,13)(26,27)/F:m/E:m/rA:55cCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNOFFClHHHHHHHHHHHHHHHHHHH/rB:;d2;s2;;;;s1;;s3d9;d5s6;s5d7;d6s7;d4s9;d8;s8;;s9;;;s20;s19s20;s21;s23;t1;s15d17;d16s17;s10d19;s11s18s19;s15s22s23;s16;s17;d18;s12;s13;s14;s2;s3;s4;s5;s6;s7;s20;s20;s21;s21;s22;s23;s24;s24;s24;s31;s31;s32;s32;/rC:3.815,4.1089,0;0,1.0056,0;.8679,1.5135,0;;4.9917,-1.8728,0;5.8616,-.3715,0;6.7268,-1.8754,0;4.6217,4.6999,0;1.7371,0,0;1.7358,1.0056,0;4.9903,-.8728,0;5.8555,-2.3767,0;6.7342,-.8703,0;.8679,-.4977,0;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;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;5.8525,-3.3767,0;7.601,-.3716,0;.8676,-1.4977,0;-.4337,1.2543,0;.8679,2.0135,0;-.4326,-.2506,0;4.5583,-2.1222,0;5.8609,.1285,0;7.1587,-2.1274,0;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	CHEMBL5185681
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185500-0005185749/CHEMBL5185681.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185500-0005185749/CHEMBL5185681.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185500-0005185749/CHEMBL5185681.sdf