CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5199517 (2542488)

Formula C₂₃H₁₉ClN₈O

MW 458.91

InChIKey AEWWFVHHRBDZGN-CKFYMFOVNA-N

Entry_Date 2023-10-01

Net_Charge 0

Number_Atoms 52

Number_Heavy_Atoms 33

Number_Rings 5

Number_Bonds 56

Rotat_Bonds 3

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 9

HB_Donor 1

HB_Acceptor 5

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 9

Lipinski_Violations 0

XLogP3 0

XLogP 2.81

logP 4.05418

PSA 126.61

MR 128.79

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 101.59281

PM7_Total_Energy_ev -5131.97453

PM7_Electronic_Energy_ev -48275.71787

PM7_Dipole_Debye 1.65596

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.195

PM7_LUMO_Energy_ev -1.062

PM7_COSMO_Area_square_ang 406.87

PM7_COSMO_Volue_cubic_ang 511.52

PM7_Electron_Affinity_ev 1.062

PM7_Ionization_Energy_ev 9.195

PM7_Energy_Gap_ev 8.133

PM7_Global_Hardness_ev 4.0665

PM7_Global_Softness_ev 0.24591171769334808

PM7_Chemical_Potential_ev -5.1285

PM7_Electronigativity_ev 5.1285

PM7_Back_Donation_Energy_ev -1.016625

PM7_Electrophilicity_ev 3.233925027665068

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

SMILES C(#N)c1c(ncnc1N)N2C(CCC2C)c3nc4cccc(c4c(=O)n3c5cccnc5)Cl

Canonical_SMILES N#Cc1c(N)ncnc1N1[C@@H](C)CC[C@H]1c1nc2cccc(c2c(=O)n1c1cccnc1)Cl

InChI 1/C23H19ClN8O/c1-13-7-8-18(31(13)21-15(10-25)20(26)28-12-29-21)22-30-17-6-2-5-16(24)19(17)23(33)32(22)14-4-3-9-27-11-14/h2-6,9,11-13,18H,7-8H2,1H3,(H2,26,28,29)/f/h26H2

InChI_3D 1S/C23H19ClN8O/c1-13-7-8-18(31(13)21-15(10-25)20(26)28-12-29-21)22-30-17-6-2-5-16(24)19(17)23(33)32(22)14-4-3-9-27-11-14/h2-6,9,11-13,18H,7-8H2,1H3,(H2,26,28,29)/t13-,18-/m0/s1

AuxInfo 1/1/N:23,2,3,5,6,4,20,19,7,1,8,9,22,13,10,14,12,21,11,16,15,18,17,33,24,31,25,27,26,28,30,29,32/F:m/rA:52cCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNOClHHHHHHHHHHHHHHHHHHH/rB:;;d2;d3;s2;s3;;;s1;;s4d11;s5d8;d6s11;d10;s10;s11;;;s19;s18s19;s20;s22;t1;d7s8;d9s15;s9d16;s12d18;s13s17s18;s15s21s22;s16;d17;s14;s2;s3;s4;s5;s6;s7;s8;s9;s19;s19;s20;s20;s21;s22;s23;s23;s23;s31;s31;/rC:8.4565,3.3079,0;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;8.0626,-.4263,0;8.273,1.5676,0;1.7371,0,0;1.7358,1.0056,0;4.9903,-.8728,0;.8679,-.4977,0;7.3553,1.1578,0;9.081,.9784,0;2.6038,-.4989,0;3.4735,1.0079,0;4.3991,2.691,0;4.988,3.501,0;4.9888,1.8834,0;5.9412,3.1935,0;6.9358,3.0898,0;8.5613,4.3024,0;6.7342,-.8703,0;7.2455,.1588,0;8.9803,-.0165,0;2.6012,1.5123,0;3.4748,.0023,0;5.9413,2.189,0;9.9941,1.3861,0;2.6037,-1.4989,0;.8676,-1.4977,0;-.4337,1.2543,0;5.854,-2.8767,0;.8679,2.0135,0;4.5583,-2.1222,0;-.4326,-.2506,0;7.1587,-2.1274,0;5.8609,.1285,0;8.0123,-.9238,0;4.0274,3.0253,0;4.0281,2.3559,0;5.1908,3.9581,0;4.5549,3.7508,0;5.1914,1.4263,0;6.0445,3.6828,0;6.884,2.5925,0;6.9877,3.5871,0;7.4331,3.0379,0;10.399,1.0927,0;10.0459,1.8834,0;

Duplicates CHEMBL5199517

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199517.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199517.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199517.sdf

Formula	C₂₃H₁₉ClN₈O
MW	458.91
InChIKey	AEWWFVHHRBDZGN-CKFYMFOVNA-N
Entry_Date	2023-10-01
Net_Charge	0
Number_Atoms	52
Number_Heavy_Atoms	33
Number_Rings	5
Number_Bonds	56
Rotat_Bonds	3
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	9
HB_Donor	1
HB_Acceptor	5
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	9
Lipinski_Violations	0
XLogP3	0
XLogP	2.81
logP	4.05418
PSA	126.61
MR	128.79
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	101.59281
PM7_Total_Energy_ev	-5131.97453
PM7_Electronic_Energy_ev	-48275.71787
PM7_Dipole_Debye	1.65596
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.195
PM7_LUMO_Energy_ev	-1.062
PM7_COSMO_Area_square_ang	406.87
PM7_COSMO_Volue_cubic_ang	511.52
PM7_Electron_Affinity_ev	1.062
PM7_Ionization_Energy_ev	9.195
PM7_Energy_Gap_ev	8.133
PM7_Global_Hardness_ev	4.0665
PM7_Global_Softness_ev	0.24591171769334808
PM7_Chemical_Potential_ev	-5.1285
PM7_Electronigativity_ev	5.1285
PM7_Back_Donation_Energy_ev	-1.016625
PM7_Electrophilicity_ev	3.233925027665068
OPENEYE_Name	4-amino-6-[(2~{S},5~{S})-2-[5-chloro-4-oxo-3-(3-pyridyl)quinazolin-2-yl]-5-methyl-pyrrolidin-1-yl]pyrimidine-5-carbonitrile
SMILES	C(#N)c1c(ncnc1N)N2C(CCC2C)c3nc4cccc(c4c(=O)n3c5cccnc5)Cl
Canonical_SMILES	N#Cc1c(N)ncnc1N1[C@@H](C)CC[C@H]1c1nc2cccc(c2c(=O)n1c1cccnc1)Cl
InChI	1/C23H19ClN8O/c1-13-7-8-18(31(13)21-15(10-25)20(26)28-12-29-21)22-30-17-6-2-5-16(24)19(17)23(33)32(22)14-4-3-9-27-11-14/h2-6,9,11-13,18H,7-8H2,1H3,(H2,26,28,29)/f/h26H2
InChI_3D	1S/C23H19ClN8O/c1-13-7-8-18(31(13)21-15(10-25)20(26)28-12-29-21)22-30-17-6-2-5-16(24)19(17)23(33)32(22)14-4-3-9-27-11-14/h2-6,9,11-13,18H,7-8H2,1H3,(H2,26,28,29)/t13-,18-/m0/s1
AuxInfo	1/1/N:23,2,3,5,6,4,20,19,7,1,8,9,22,13,10,14,12,21,11,16,15,18,17,33,24,31,25,27,26,28,30,29,32/F:m/rA:52cCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNOClHHHHHHHHHHHHHHHHHHH/rB:;;d2;d3;s2;s3;;;s1;;s4d11;s5d8;d6s11;d10;s10;s11;;;s19;s18s19;s20;s22;t1;d7s8;d9s15;s9d16;s12d18;s13s17s18;s15s21s22;s16;d17;s14;s2;s3;s4;s5;s6;s7;s8;s9;s19;s19;s20;s20;s21;s22;s23;s23;s23;s31;s31;/rC:8.4565,3.3079,0;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;8.0626,-.4263,0;8.273,1.5676,0;1.7371,0,0;1.7358,1.0056,0;4.9903,-.8728,0;.8679,-.4977,0;7.3553,1.1578,0;9.081,.9784,0;2.6038,-.4989,0;3.4735,1.0079,0;4.3991,2.691,0;4.988,3.501,0;4.9888,1.8834,0;5.9412,3.1935,0;6.9358,3.0898,0;8.5613,4.3024,0;6.7342,-.8703,0;7.2455,.1588,0;8.9803,-.0165,0;2.6012,1.5123,0;3.4748,.0023,0;5.9413,2.189,0;9.9941,1.3861,0;2.6037,-1.4989,0;.8676,-1.4977,0;-.4337,1.2543,0;5.854,-2.8767,0;.8679,2.0135,0;4.5583,-2.1222,0;-.4326,-.2506,0;7.1587,-2.1274,0;5.8609,.1285,0;8.0123,-.9238,0;4.0274,3.0253,0;4.0281,2.3559,0;5.1908,3.9581,0;4.5549,3.7508,0;5.1914,1.4263,0;6.0445,3.6828,0;6.884,2.5925,0;6.9877,3.5871,0;7.4331,3.0379,0;10.399,1.0927,0;10.0459,1.8834,0;
Duplicates	CHEMBL5199517
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199517.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199517.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199517.sdf