CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5191245 (2533543)

Formula C₂₂H₂₃ClN₈O₂

MW 466.93

InChIKey VFPBXXMPSOABTC-ZFJUVRDGNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 56

Number_Heavy_Atoms 33

Number_Rings 5

Number_Bonds 60

Rotat_Bonds 3

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 10

HB_Donor 1

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 10

Lipinski_Violations 0

XLogP3 0

XLogP 1.66

logP 2.70318

PSA 126.19

MR 131.123

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 47.81844

PM7_Total_Energy_ev -5358.03974

PM7_Electronic_Energy_ev -51134.34193

PM7_Dipole_Debye 2.69461

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.16

PM7_LUMO_Energy_ev -0.809

PM7_COSMO_Area_square_ang 418.9

PM7_COSMO_Volue_cubic_ang 525.59

PM7_Electron_Affinity_ev 0.809

PM7_Ionization_Energy_ev 9.16

PM7_Energy_Gap_ev 8.351

PM7_Global_Hardness_ev 4.1755

PM7_Global_Softness_ev 0.23949227637408693

PM7_Chemical_Potential_ev -4.9845

PM7_Electronigativity_ev 4.9845

PM7_Back_Donation_Energy_ev -1.043875

PM7_Electrophilicity_ev 2.9751215722667945

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

SMILES C(#N)c1c(ncnc1N)N2C(CCC2C)c3nc4cccc(c4c(=O)n3N5CCOCC5)Cl

Canonical_SMILES N#Cc1c(N)ncnc1N1[C@@H](C)CC[C@H]1c1nc2cccc(c2c(=O)n1N1CCOCC1)Cl

InChI 1/C22H23ClN8O2/c1-13-5-6-17(30(13)20-14(11-24)19(25)26-12-27-20)21-28-16-4-2-3-15(23)18(16)22(32)31(21)29-7-9-33-10-8-29/h2-4,12-13,17H,5-10H2,1H3,(H2,25,26,27)/f/h25H2

InChI_3D 1S/C22H23ClN8O2/c1-13-5-6-17(30(13)20-14(11-24)19(25)26-12-27-20)21-28-16-4-2-3-15(23)18(16)22(32)31(21)29-7-9-33-10-8-29/h2-4,12-13,17H,5-10H2,1H3,(H2,25,26,27)/t13-,17-/m0/s1

AuxInfo 1/1/N:22,2,4,3,15,14,16,17,18,19,1,5,21,6,9,8,20,7,11,10,13,12,33,23,30,25,24,26,29,27,28,31,32/E:(7,8)(9,10)/F:m/E:m/rA:56cCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNOOClHHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;s2;;s1;;s3d7;d4s7;d6;s6;s7;;;s14;;;s16;s17;s13s14;s15;s21;t1;d5s10;s5d11;s8d13;s10s20s21;s12s13;s16s17s28;s11;d12;s18s19;s9;s2;s3;s4;s5;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s21;s22;s22;s22;s30;s30;/rC:8.3779,2.562,0;0,1.0056,0;.8679,1.5135,0;;8.0626,-.4263,0;8.273,1.5676,0;1.7371,0,0;1.7358,1.0056,0;.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;5.2054,.0047,0;4.3378,-1.4978,0;6.0759,-.498,0;5.2083,-2.0005,0;4.9888,1.8834,0;5.9412,3.1935,0;6.9358,3.0898,0;8.4827,3.5565,0;7.2455,.1588,0;8.9803,-.0165,0;2.6012,1.5123,0;5.9413,2.189,0;3.4748,.0023,0;4.3408,-.4978,0;9.9941,1.3861,0;2.6037,-1.4989,0;6.0818,-1.5031,0;.8676,-1.4977,0;-.4337,1.2543,0;.8679,2.0135,0;-.4326,-.2506,0;8.0123,-.9238,0;4.0274,3.0253,0;4.0281,2.3559,0;5.1908,3.9581,0;4.5549,3.7508,0;4.8833,.3871,0;5.5265,.388,0;4.1663,-1.9675,0;3.8456,-1.41,0;6.246,-.0278,0;6.5687,-.5829,0;5.5282,-2.3848,0;4.8861,-2.3828,0;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 CHEMBL5191245

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191000-0005191249/CHEMBL5191245.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191000-0005191249/CHEMBL5191245.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191000-0005191249/CHEMBL5191245.sdf

Formula	C₂₂H₂₃ClN₈O₂
MW	466.93
InChIKey	VFPBXXMPSOABTC-ZFJUVRDGNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	56
Number_Heavy_Atoms	33
Number_Rings	5
Number_Bonds	60
Rotat_Bonds	3
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	10
HB_Donor	1
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	10
Lipinski_Violations	0
XLogP3	0
XLogP	1.66
logP	2.70318
PSA	126.19
MR	131.123
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	47.81844
PM7_Total_Energy_ev	-5358.03974
PM7_Electronic_Energy_ev	-51134.34193
PM7_Dipole_Debye	2.69461
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.16
PM7_LUMO_Energy_ev	-0.809
PM7_COSMO_Area_square_ang	418.9
PM7_COSMO_Volue_cubic_ang	525.59
PM7_Electron_Affinity_ev	0.809
PM7_Ionization_Energy_ev	9.16
PM7_Energy_Gap_ev	8.351
PM7_Global_Hardness_ev	4.1755
PM7_Global_Softness_ev	0.23949227637408693
PM7_Chemical_Potential_ev	-4.9845
PM7_Electronigativity_ev	4.9845
PM7_Back_Donation_Energy_ev	-1.043875
PM7_Electrophilicity_ev	2.9751215722667945
OPENEYE_Name	4-amino-6-[(2~{S},5~{S})-2-(5-chloro-3-morpholino-4-oxo-quinazolin-2-yl)-5-methyl-pyrrolidin-1-yl]pyrimidine-5-carbonitrile
SMILES	C(#N)c1c(ncnc1N)N2C(CCC2C)c3nc4cccc(c4c(=O)n3N5CCOCC5)Cl
Canonical_SMILES	N#Cc1c(N)ncnc1N1[C@@H](C)CC[C@H]1c1nc2cccc(c2c(=O)n1N1CCOCC1)Cl
InChI	1/C22H23ClN8O2/c1-13-5-6-17(30(13)20-14(11-24)19(25)26-12-27-20)21-28-16-4-2-3-15(23)18(16)22(32)31(21)29-7-9-33-10-8-29/h2-4,12-13,17H,5-10H2,1H3,(H2,25,26,27)/f/h25H2
InChI_3D	1S/C22H23ClN8O2/c1-13-5-6-17(30(13)20-14(11-24)19(25)26-12-27-20)21-28-16-4-2-3-15(23)18(16)22(32)31(21)29-7-9-33-10-8-29/h2-4,12-13,17H,5-10H2,1H3,(H2,25,26,27)/t13-,17-/m0/s1
AuxInfo	1/1/N:22,2,4,3,15,14,16,17,18,19,1,5,21,6,9,8,20,7,11,10,13,12,33,23,30,25,24,26,29,27,28,31,32/E:(7,8)(9,10)/F:m/E:m/rA:56cCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNOOClHHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;s2;;s1;;s3d7;d4s7;d6;s6;s7;;;s14;;;s16;s17;s13s14;s15;s21;t1;d5s10;s5d11;s8d13;s10s20s21;s12s13;s16s17s28;s11;d12;s18s19;s9;s2;s3;s4;s5;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s21;s22;s22;s22;s30;s30;/rC:8.3779,2.562,0;0,1.0056,0;.8679,1.5135,0;;8.0626,-.4263,0;8.273,1.5676,0;1.7371,0,0;1.7358,1.0056,0;.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;5.2054,.0047,0;4.3378,-1.4978,0;6.0759,-.498,0;5.2083,-2.0005,0;4.9888,1.8834,0;5.9412,3.1935,0;6.9358,3.0898,0;8.4827,3.5565,0;7.2455,.1588,0;8.9803,-.0165,0;2.6012,1.5123,0;5.9413,2.189,0;3.4748,.0023,0;4.3408,-.4978,0;9.9941,1.3861,0;2.6037,-1.4989,0;6.0818,-1.5031,0;.8676,-1.4977,0;-.4337,1.2543,0;.8679,2.0135,0;-.4326,-.2506,0;8.0123,-.9238,0;4.0274,3.0253,0;4.0281,2.3559,0;5.1908,3.9581,0;4.5549,3.7508,0;4.8833,.3871,0;5.5265,.388,0;4.1663,-1.9675,0;3.8456,-1.41,0;6.246,-.0278,0;6.5687,-.5829,0;5.5282,-2.3848,0;4.8861,-2.3828,0;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	CHEMBL5191245
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191000-0005191249/CHEMBL5191245.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191000-0005191249/CHEMBL5191245.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191000-0005191249/CHEMBL5191245.sdf