CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5186415 (2528267)

Formula C₂₆H₂₂ClN₇O₂

MW 499.96

InChIKey RDYRBTBVWSPIAB-XIPNIRHDNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 58

Number_Heavy_Atoms 36

Number_Rings 5

Number_Bonds 62

Rotat_Bonds 6

Unbranched_Chain 4

Chiral_Centers 2

ONatoms 9

HB_Donor 1

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 9

Lipinski_Violations 0

XLogP3 0

XLogP 3.37

logP 4.45178

PSA 122.95

MR 141.22

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 81.08023

PM7_Total_Energy_ev -5649.02541

PM7_Electronic_Energy_ev -55024.03537

PM7_Dipole_Debye 3.98007

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.025

PM7_LUMO_Energy_ev -0.902

PM7_COSMO_Area_square_ang 465.45

PM7_COSMO_Volue_cubic_ang 566.68

PM7_Electron_Affinity_ev 0.902

PM7_Ionization_Energy_ev 9.025

PM7_Energy_Gap_ev 8.123

PM7_Global_Hardness_ev 4.0615

PM7_Global_Softness_ev 0.24621445278837867

PM7_Chemical_Potential_ev -4.9635

PM7_Electronigativity_ev 4.9635

PM7_Back_Donation_Energy_ev -1.015375

PM7_Electrophilicity_ev 3.032910531823218

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

SMILES C(#N)c1c(ncnc1N)N2CC(CC2c3nc4cccc(c4c(=O)n3c5ccccc5)Cl)OCC=C

Canonical_SMILES C=CCO[C@H]1CN([C@@H](C1)c1nc2cccc(c2c(=O)n1c1ccccc1)Cl)c1ncnc(c1C#N)N

InChI 1/C26H22ClN7O2/c1-2-11-36-17-12-21(33(14-17)24-18(13-28)23(29)30-15-31-24)25-32-20-10-6-9-19(27)22(20)26(35)34(25)16-7-4-3-5-8-16/h2-10,15,17,21H,1,11-12,14H2,(H2,29,30,31)/f/h29H2

InChI_3D 1S/C26H22ClN7O2/c1-2-11-36-17-12-21(33(14-17)24-18(13-28)23(29)30-15-31-24)25-32-20-10-6-9-19(27)22(20)26(35)34(25)16-7-4-3-5-8-16/h2-10,15,17,21H,1,11-12,14H2,(H2,29,30,31)/t17-,21+/m1/s1

AuxInfo 1/1/N:20,21,2,3,4,5,7,8,9,6,26,22,1,23,10,14,25,11,15,13,24,12,17,16,19,18,36,27,33,29,28,30,32,31,34,35/E:(4,5)(7,8)/F:m/E:m/rA:58cCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNOOClHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;s2;;d5;s3;d4;s5;;s1;;s6d12;d7s8;d9s12;d11;s11;s12;;;d20;;;s19s22;s22s23;s21;t1;d10s16;s10d17;s13d19;s14s18s19;s16s23s24;s17;d18;s25s26;s15;s2;s3;s4;s5;s6;s7;s8;s9;s10;s20;s20;s21;s22;s22;s23;s23;s24;s25;s26;s26;s33;s33;/rC:8.3779,2.562,0;6.0818,-1.5031,0;5.2171,-2.0056,0;6.0847,-.5031,0;0,1.0056,0;.8679,1.5135,0;4.3466,-1.5029,0;5.2143,-.0004,0;;8.0626,-.4263,0;8.273,1.5676,0;1.7371,0,0;1.7358,1.0056,0;4.3408,-.4978,0;.8679,-.4977,0;7.3553,1.1578,0;9.081,.9784,0;2.6038,-.4989,0;3.4735,1.0079,0;5.9199,7.7371,0;6.5088,6.9288,0;4.3991,2.691,0;5.9412,3.1935,0;4.9888,1.8834,0;4.988,3.501,0;6.1032,6.0147,0;8.4827,3.5565,0;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;5.6977,5.1007,0;.8676,-1.4977,0;6.5148,-1.7531,0;5.2178,-2.5056,0;6.5181,-.2537,0;-.4337,1.2543,0;.8679,2.0135,0;3.9144,-1.7541,0;5.2158,.4996,0;-.4326,-.2506,0;8.0123,-.9238,0;5.4227,7.6841,0;6.1227,8.1941,0;7.006,6.9818,0;4.0274,3.0253,0;4.0281,2.3559,0;6.4385,3.1417,0;6.0445,3.6828,0;5.1914,1.4263,0;4.5549,3.7508,0;5.6462,6.2175,0;6.5603,5.812,0;10.0459,1.8834,0;10.399,1.0927,0;

Duplicates CHEMBL5186415

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186250-0005186499/CHEMBL5186415.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186250-0005186499/CHEMBL5186415.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186250-0005186499/CHEMBL5186415.sdf

Formula	C₂₆H₂₂ClN₇O₂
MW	499.96
InChIKey	RDYRBTBVWSPIAB-XIPNIRHDNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	58
Number_Heavy_Atoms	36
Number_Rings	5
Number_Bonds	62
Rotat_Bonds	6
Unbranched_Chain	4
Chiral_Centers	2
ONatoms	9
HB_Donor	1
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	9
Lipinski_Violations	0
XLogP3	0
XLogP	3.37
logP	4.45178
PSA	122.95
MR	141.22
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	81.08023
PM7_Total_Energy_ev	-5649.02541
PM7_Electronic_Energy_ev	-55024.03537
PM7_Dipole_Debye	3.98007
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.025
PM7_LUMO_Energy_ev	-0.902
PM7_COSMO_Area_square_ang	465.45
PM7_COSMO_Volue_cubic_ang	566.68
PM7_Electron_Affinity_ev	0.902
PM7_Ionization_Energy_ev	9.025
PM7_Energy_Gap_ev	8.123
PM7_Global_Hardness_ev	4.0615
PM7_Global_Softness_ev	0.24621445278837867
PM7_Chemical_Potential_ev	-4.9635
PM7_Electronigativity_ev	4.9635
PM7_Back_Donation_Energy_ev	-1.015375
PM7_Electrophilicity_ev	3.032910531823218
OPENEYE_Name	4-[(2~{S},4~{R})-4-allyloxy-2-(5-chloro-4-oxo-3-phenyl-quinazolin-2-yl)pyrrolidin-1-yl]-6-amino-pyrimidine-5-carbonitrile
SMILES	C(#N)c1c(ncnc1N)N2CC(CC2c3nc4cccc(c4c(=O)n3c5ccccc5)Cl)OCC=C
Canonical_SMILES	C=CCO[C@H]1CN([C@@H](C1)c1nc2cccc(c2c(=O)n1c1ccccc1)Cl)c1ncnc(c1C#N)N
InChI	1/C26H22ClN7O2/c1-2-11-36-17-12-21(33(14-17)24-18(13-28)23(29)30-15-31-24)25-32-20-10-6-9-19(27)22(20)26(35)34(25)16-7-4-3-5-8-16/h2-10,15,17,21H,1,11-12,14H2,(H2,29,30,31)/f/h29H2
InChI_3D	1S/C26H22ClN7O2/c1-2-11-36-17-12-21(33(14-17)24-18(13-28)23(29)30-15-31-24)25-32-20-10-6-9-19(27)22(20)26(35)34(25)16-7-4-3-5-8-16/h2-10,15,17,21H,1,11-12,14H2,(H2,29,30,31)/t17-,21+/m1/s1
AuxInfo	1/1/N:20,21,2,3,4,5,7,8,9,6,26,22,1,23,10,14,25,11,15,13,24,12,17,16,19,18,36,27,33,29,28,30,32,31,34,35/E:(4,5)(7,8)/F:m/E:m/rA:58cCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNOOClHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;s2;;d5;s3;d4;s5;;s1;;s6d12;d7s8;d9s12;d11;s11;s12;;;d20;;;s19s22;s22s23;s21;t1;d10s16;s10d17;s13d19;s14s18s19;s16s23s24;s17;d18;s25s26;s15;s2;s3;s4;s5;s6;s7;s8;s9;s10;s20;s20;s21;s22;s22;s23;s23;s24;s25;s26;s26;s33;s33;/rC:8.3779,2.562,0;6.0818,-1.5031,0;5.2171,-2.0056,0;6.0847,-.5031,0;0,1.0056,0;.8679,1.5135,0;4.3466,-1.5029,0;5.2143,-.0004,0;;8.0626,-.4263,0;8.273,1.5676,0;1.7371,0,0;1.7358,1.0056,0;4.3408,-.4978,0;.8679,-.4977,0;7.3553,1.1578,0;9.081,.9784,0;2.6038,-.4989,0;3.4735,1.0079,0;5.9199,7.7371,0;6.5088,6.9288,0;4.3991,2.691,0;5.9412,3.1935,0;4.9888,1.8834,0;4.988,3.501,0;6.1032,6.0147,0;8.4827,3.5565,0;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;5.6977,5.1007,0;.8676,-1.4977,0;6.5148,-1.7531,0;5.2178,-2.5056,0;6.5181,-.2537,0;-.4337,1.2543,0;.8679,2.0135,0;3.9144,-1.7541,0;5.2158,.4996,0;-.4326,-.2506,0;8.0123,-.9238,0;5.4227,7.6841,0;6.1227,8.1941,0;7.006,6.9818,0;4.0274,3.0253,0;4.0281,2.3559,0;6.4385,3.1417,0;6.0445,3.6828,0;5.1914,1.4263,0;4.5549,3.7508,0;5.6462,6.2175,0;6.5603,5.812,0;10.0459,1.8834,0;10.399,1.0927,0;
Duplicates	CHEMBL5186415
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186250-0005186499/CHEMBL5186415.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186250-0005186499/CHEMBL5186415.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186250-0005186499/CHEMBL5186415.sdf