CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5199922_p7 (2542916)

Formula C₂₂H₂₆ClN₅O₂P

MW 458.91

InChIKey PKCVIEAEQWBROQ-JTCLYVTMNA-O

Entry_Date 2023-10-01

Net_Charge 1

Number_Atoms 57

Number_Heavy_Atoms 31

Number_Rings 4

Number_Bonds 60

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 7

HB_Donor 3

HB_Acceptor 3

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 3.75

logP 5.1173

PSA 90.39

MR 131.989

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 132.62376

PM7_Total_Energy_ev -5010.47589

PM7_Electronic_Energy_ev -44304.2087

PM7_Dipole_Debye 23.93195

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.561

PM7_LUMO_Energy_ev -3.764

PM7_COSMO_Area_square_ang 446.58

PM7_COSMO_Volue_cubic_ang 530.57

PM7_Electron_Affinity_ev 3.764

PM7_Ionization_Energy_ev 10.561

PM7_Energy_Gap_ev 6.797

PM7_Global_Hardness_ev 3.3985

PM7_Global_Softness_ev 0.29424746211563924

PM7_Chemical_Potential_ev -7.1625

PM7_Electronigativity_ev 7.1625

PM7_Back_Donation_Energy_ev -0.849625

PM7_Electrophilicity_ev 7.547654296012947

OPENEYE_Name 5-chloro-~{N}4-(2-dimethylphosphorylphenyl)-~{N}2-[(2~{R})-6-methoxy-2-methyl-isoindolin-2-ium-5-yl]pyrimidine-2,4-diamine

SMILES c1ccc(c(c1)Nc2c(cnc(n2)Nc3cc4c(cc3OC)C[NH+](C4)C)Cl)P(=O)(C)C

Canonical_SMILES COc1cc2C[N@@H+](Cc2cc1Nc1ncc(c(n1)Nc1ccccc1P(=O)(C)C)Cl)C

InChI 1/C22H25ClN5O2P/c1-28-12-14-9-18(19(30-2)10-15(14)13-28)26-22-24-11-16(23)21(27-22)25-17-7-5-6-8-20(17)31(3,4)29/h5-11H,12-13H2,1-4H3,(H2,24,25,26,27)/p+1/fC22H26ClN5O2P/h25-26,28H/q+1

InChI_3D 1S/C22H25ClN5O2P/c1-28-12-14-9-18(19(30-2)10-15(14)13-28)26-22-24-11-16(23)21(27-22)25-17-7-5-6-8-20(17)31(3,4)29/h5-11H,12-13H2,1-4H3,(H2,24,25,26,27)/p+1

AuxInfo 1/1/N:19,20,21,22,1,2,3,4,5,6,7,17,18,8,9,14,10,11,12,13,15,16,31,23,26,27,24,25,28,29,30/E:(3,4)/F:m/E:m/rA:57cCCCCCCCCCCCCCCCCCCCCCCNNN+NNOOPClHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;;;d5;d6s8;d3;s5;s6d11;d4s10;d7;s14;;s8;s9;;;;;s7d16;d15s16;s17s18s19;s10s15;s11s16;;s12s20;s13s21s22d28;s14;s1;s2;s3;s4;s5;s6;s7;s17;s17;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s26;s27;s25;/rC:-4.3331,1.4747,0;-5.2049,1.9646,0;-3.47,1.9797,0;-5.2137,2.9697,0;.868,.5079,0;.868,-1.5037,0;-.0117,3.0049,0;1.736,0,0;1.736,-1.0071,0;-3.4788,2.9849,0;;0,-1.0058,0;-4.3507,3.485,0;-.8851,3.5024,0;-1.7468,2.995,0;-.8704,1.4975,0;2.6938,.311,0;2.6938,-1.3184,0;4.5862,.6675,0;-.8639,-2.507,0;-5.366,5.2262,0;-4.3748,6.2349,0;-.0001,2,0;-1.7437,1.995,0;3.2858,-.5036,0;-2.6157,3.4899,0;-.8675,.4975,0;-3.366,5.2437,0;-.8653,-1.507,0;-4.366,5.2349,0;-.8922,4.5023,0;-4.3287,.9747,0;-5.6354,1.7102,0;-3.0352,1.7329,0;-5.6496,3.2146,0;.868,1.0079,0;.8677,-2.0037,0;.4191,3.2586,0;2.4905,.7678,0;3.1268,.561,0;3.1268,-1.5684,0;2.4904,-1.7752,0;4.9208,.2959,0;4.2516,1.039,0;4.9578,1.0021,0;-.3639,-2.5063,0;-1.3639,-2.5077,0;-.8632,-3.007,0;-5.3703,5.7262,0;-5.866,5.2218,0;-5.3616,4.7262,0;-4.8747,6.2305,0;-3.8748,6.2393,0;-4.3791,6.7349,0;-2.6186,3.9899,0;-1.2998,.2462,0;3.6574,-.8382,0;

Duplicates CHEMBL5199922_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199922_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199922_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199922_p7.sdf

Formula	C₂₂H₂₆ClN₅O₂P
MW	458.91
InChIKey	PKCVIEAEQWBROQ-JTCLYVTMNA-O
Entry_Date	2023-10-01
Net_Charge	1
Number_Atoms	57
Number_Heavy_Atoms	31
Number_Rings	4
Number_Bonds	60
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	7
HB_Donor	3
HB_Acceptor	3
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	3.75
logP	5.1173
PSA	90.39
MR	131.989
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	132.62376
PM7_Total_Energy_ev	-5010.47589
PM7_Electronic_Energy_ev	-44304.2087
PM7_Dipole_Debye	23.93195
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.561
PM7_LUMO_Energy_ev	-3.764
PM7_COSMO_Area_square_ang	446.58
PM7_COSMO_Volue_cubic_ang	530.57
PM7_Electron_Affinity_ev	3.764
PM7_Ionization_Energy_ev	10.561
PM7_Energy_Gap_ev	6.797
PM7_Global_Hardness_ev	3.3985
PM7_Global_Softness_ev	0.29424746211563924
PM7_Chemical_Potential_ev	-7.1625
PM7_Electronigativity_ev	7.1625
PM7_Back_Donation_Energy_ev	-0.849625
PM7_Electrophilicity_ev	7.547654296012947
OPENEYE_Name	5-chloro-~{N}4-(2-dimethylphosphorylphenyl)-~{N}2-[(2~{R})-6-methoxy-2-methyl-isoindolin-2-ium-5-yl]pyrimidine-2,4-diamine
SMILES	c1ccc(c(c1)Nc2c(cnc(n2)Nc3cc4c(cc3OC)C[NH+](C4)C)Cl)P(=O)(C)C
Canonical_SMILES	COc1cc2C[N@@H+](Cc2cc1Nc1ncc(c(n1)Nc1ccccc1P(=O)(C)C)Cl)C
InChI	1/C22H25ClN5O2P/c1-28-12-14-9-18(19(30-2)10-15(14)13-28)26-22-24-11-16(23)21(27-22)25-17-7-5-6-8-20(17)31(3,4)29/h5-11H,12-13H2,1-4H3,(H2,24,25,26,27)/p+1/fC22H26ClN5O2P/h25-26,28H/q+1
InChI_3D	1S/C22H25ClN5O2P/c1-28-12-14-9-18(19(30-2)10-15(14)13-28)26-22-24-11-16(23)21(27-22)25-17-7-5-6-8-20(17)31(3,4)29/h5-11H,12-13H2,1-4H3,(H2,24,25,26,27)/p+1
AuxInfo	1/1/N:19,20,21,22,1,2,3,4,5,6,7,17,18,8,9,14,10,11,12,13,15,16,31,23,26,27,24,25,28,29,30/E:(3,4)/F:m/E:m/rA:57cCCCCCCCCCCCCCCCCCCCCCCNNN+NNOOPClHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;;;d5;d6s8;d3;s5;s6d11;d4s10;d7;s14;;s8;s9;;;;;s7d16;d15s16;s17s18s19;s10s15;s11s16;;s12s20;s13s21s22d28;s14;s1;s2;s3;s4;s5;s6;s7;s17;s17;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s26;s27;s25;/rC:-4.3331,1.4747,0;-5.2049,1.9646,0;-3.47,1.9797,0;-5.2137,2.9697,0;.868,.5079,0;.868,-1.5037,0;-.0117,3.0049,0;1.736,0,0;1.736,-1.0071,0;-3.4788,2.9849,0;;0,-1.0058,0;-4.3507,3.485,0;-.8851,3.5024,0;-1.7468,2.995,0;-.8704,1.4975,0;2.6938,.311,0;2.6938,-1.3184,0;4.5862,.6675,0;-.8639,-2.507,0;-5.366,5.2262,0;-4.3748,6.2349,0;-.0001,2,0;-1.7437,1.995,0;3.2858,-.5036,0;-2.6157,3.4899,0;-.8675,.4975,0;-3.366,5.2437,0;-.8653,-1.507,0;-4.366,5.2349,0;-.8922,4.5023,0;-4.3287,.9747,0;-5.6354,1.7102,0;-3.0352,1.7329,0;-5.6496,3.2146,0;.868,1.0079,0;.8677,-2.0037,0;.4191,3.2586,0;2.4905,.7678,0;3.1268,.561,0;3.1268,-1.5684,0;2.4904,-1.7752,0;4.9208,.2959,0;4.2516,1.039,0;4.9578,1.0021,0;-.3639,-2.5063,0;-1.3639,-2.5077,0;-.8632,-3.007,0;-5.3703,5.7262,0;-5.866,5.2218,0;-5.3616,4.7262,0;-4.8747,6.2305,0;-3.8748,6.2393,0;-4.3791,6.7349,0;-2.6186,3.9899,0;-1.2998,.2462,0;3.6574,-.8382,0;
Duplicates	CHEMBL5199922_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199922_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199922_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199922_p7.sdf