CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5193400 (2535896)

Formula C₂₅H₂₂ClN₇O

MW 471.95

InChIKey OPGWJKOHHULBIQ-HUCVSMBFNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 56

Number_Heavy_Atoms 34

Number_Rings 6

Number_Bonds 61

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 2

ONatoms 8

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 4.41

logP 5.2688

PSA 105.72

MR 138.137

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 88.69612

PM7_Total_Energy_ev -5232.0513

PM7_Electronic_Energy_ev -51391.08268

PM7_Dipole_Debye 3.77975

PM7_Point_Group C1

PM7_HOMO_Energy_ev -7.986

PM7_LUMO_Energy_ev -0.906

PM7_COSMO_Area_square_ang 414.33

PM7_COSMO_Volue_cubic_ang 526.12

PM7_Electron_Affinity_ev 0.906

PM7_Ionization_Energy_ev 7.986

PM7_Energy_Gap_ev 7.08

PM7_Global_Hardness_ev 3.54

PM7_Global_Softness_ev 0.2824858757062147

PM7_Chemical_Potential_ev -4.446

PM7_Electronigativity_ev 4.446

PM7_Back_Donation_Energy_ev -0.885

PM7_Electrophilicity_ev 2.791937288135593

OPENEYE_Name 2-[(2~{S},5~{S})-1-(2-amino-7~{H}-pyrrolo[2,3-d]pyrimidin-4-yl)-5-methyl-pyrrolidin-2-yl]-5-chloro-3-phenyl-quinazolin-4-one

SMILES c1ccc(cc1)n2c(=O)c3c(cccc3Cl)nc2C4CCC(N4c5c6cc[nH]c6nc(n5)N)C

Canonical_SMILES Nc1nc2[nH]ccc2c(n1)N1[C@@H](C)CC[C@H]1c1nc2cccc(c2c(=O)n1c1ccccc1)Cl

InChI 1/C25H22ClN7O/c1-14-10-11-19(32(14)22-16-12-13-28-21(16)30-25(27)31-22)23-29-18-9-5-8-17(26)20(18)24(34)33(23)15-6-3-2-4-7-15/h2-9,12-14,19H,10-11H2,1H3,(H3,27,28,30,31)/f/h28H,27H2

InChI_3D 1S/C25H22ClN7O/c1-14-10-11-19(32(14)22-16-12-13-28-21(16)30-25(27)31-22)23-29-18-9-5-8-17(26)20(18)24(34)33(23)15-6-3-2-4-7-15/h2-9,12-14,19H,10-11H2,1H3,(H3,27,28,30,31)/t14-,19-/m0/s1

AuxInfo 1/1/N:25,1,2,3,4,6,7,8,5,22,21,9,10,24,14,11,15,13,23,12,16,17,20,19,18,34,32,29,28,26,27,31,30,33/E:(3,4)(6,7)/F:m/E:m/rA:56cCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNOClHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;d4;s2;d3;s4;;d9;s9;;s5d12;d6s7;d8s12;d11;s11;;s12;;;s21;s20s21;s22;s24;s16d18;d17s18;s13d20;s10s16;s14s19s20;s17s23s24;s18;d19;s15;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s21;s21;s22;s22;s23;s24;s25;s25;s25;s29;s32;s32;/rC:6.7313,-1.8781,0;5.8666,-2.3806,0;6.7342,-.8781,0;0,1.0056,0;.8679,1.5135,0;4.9961,-1.8779,0;5.8637,-.3755,0;;3.7057,4.2965,0;3.03,5.0431,0;4.6248,4.7081,0;1.7371,0,0;1.7358,1.0056,0;4.9903,-.8728,0;.8679,-.4977,0;4.517,5.7094,0;5.5421,4.296,0;6.2432,5.8938,0;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;5.327,6.296,0;6.3508,4.8938,0;2.6012,1.5123,0;3.5314,5.9165,0;3.4748,.0023,0;5.7293,2.556,0;7.05,6.4847,0;2.6037,-1.4989,0;.8676,-1.4977,0;7.1643,-2.1282,0;5.8673,-2.8806,0;7.1676,-.6288,0;-.4337,1.2543,0;.8679,2.0135,0;4.5638,-2.1292,0;5.8653,.1245,0;-.4326,-.2506,0;3.6029,3.8071,0;2.5329,4.9896,0;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;3.327,6.3728,0;6.9958,6.9818,0;7.5075,6.2831,0;

Duplicates CHEMBL5193400

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193250-0005193499/CHEMBL5193400.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193250-0005193499/CHEMBL5193400.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193250-0005193499/CHEMBL5193400.sdf

Formula	C₂₅H₂₂ClN₇O
MW	471.95
InChIKey	OPGWJKOHHULBIQ-HUCVSMBFNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	56
Number_Heavy_Atoms	34
Number_Rings	6
Number_Bonds	61
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	2
ONatoms	8
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	4.41
logP	5.2688
PSA	105.72
MR	138.137
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	88.69612
PM7_Total_Energy_ev	-5232.0513
PM7_Electronic_Energy_ev	-51391.08268
PM7_Dipole_Debye	3.77975
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-7.986
PM7_LUMO_Energy_ev	-0.906
PM7_COSMO_Area_square_ang	414.33
PM7_COSMO_Volue_cubic_ang	526.12
PM7_Electron_Affinity_ev	0.906
PM7_Ionization_Energy_ev	7.986
PM7_Energy_Gap_ev	7.08
PM7_Global_Hardness_ev	3.54
PM7_Global_Softness_ev	0.2824858757062147
PM7_Chemical_Potential_ev	-4.446
PM7_Electronigativity_ev	4.446
PM7_Back_Donation_Energy_ev	-0.885
PM7_Electrophilicity_ev	2.791937288135593
OPENEYE_Name	2-[(2~{S},5~{S})-1-(2-amino-7~{H}-pyrrolo[2,3-d]pyrimidin-4-yl)-5-methyl-pyrrolidin-2-yl]-5-chloro-3-phenyl-quinazolin-4-one
SMILES	c1ccc(cc1)n2c(=O)c3c(cccc3Cl)nc2C4CCC(N4c5c6cc[nH]c6nc(n5)N)C
Canonical_SMILES	Nc1nc2[nH]ccc2c(n1)N1[C@@H](C)CC[C@H]1c1nc2cccc(c2c(=O)n1c1ccccc1)Cl
InChI	1/C25H22ClN7O/c1-14-10-11-19(32(14)22-16-12-13-28-21(16)30-25(27)31-22)23-29-18-9-5-8-17(26)20(18)24(34)33(23)15-6-3-2-4-7-15/h2-9,12-14,19H,10-11H2,1H3,(H3,27,28,30,31)/f/h28H,27H2
InChI_3D	1S/C25H22ClN7O/c1-14-10-11-19(32(14)22-16-12-13-28-21(16)30-25(27)31-22)23-29-18-9-5-8-17(26)20(18)24(34)33(23)15-6-3-2-4-7-15/h2-9,12-14,19H,10-11H2,1H3,(H3,27,28,30,31)/t14-,19-/m0/s1
AuxInfo	1/1/N:25,1,2,3,4,6,7,8,5,22,21,9,10,24,14,11,15,13,23,12,16,17,20,19,18,34,32,29,28,26,27,31,30,33/E:(3,4)(6,7)/F:m/E:m/rA:56cCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNOClHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;d4;s2;d3;s4;;d9;s9;;s5d12;d6s7;d8s12;d11;s11;;s12;;;s21;s20s21;s22;s24;s16d18;d17s18;s13d20;s10s16;s14s19s20;s17s23s24;s18;d19;s15;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s21;s21;s22;s22;s23;s24;s25;s25;s25;s29;s32;s32;/rC:6.7313,-1.8781,0;5.8666,-2.3806,0;6.7342,-.8781,0;0,1.0056,0;.8679,1.5135,0;4.9961,-1.8779,0;5.8637,-.3755,0;;3.7057,4.2965,0;3.03,5.0431,0;4.6248,4.7081,0;1.7371,0,0;1.7358,1.0056,0;4.9903,-.8728,0;.8679,-.4977,0;4.517,5.7094,0;5.5421,4.296,0;6.2432,5.8938,0;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;5.327,6.296,0;6.3508,4.8938,0;2.6012,1.5123,0;3.5314,5.9165,0;3.4748,.0023,0;5.7293,2.556,0;7.05,6.4847,0;2.6037,-1.4989,0;.8676,-1.4977,0;7.1643,-2.1282,0;5.8673,-2.8806,0;7.1676,-.6288,0;-.4337,1.2543,0;.8679,2.0135,0;4.5638,-2.1292,0;5.8653,.1245,0;-.4326,-.2506,0;3.6029,3.8071,0;2.5329,4.9896,0;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;3.327,6.3728,0;6.9958,6.9818,0;7.5075,6.2831,0;
Duplicates	CHEMBL5193400
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193250-0005193499/CHEMBL5193400.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193250-0005193499/CHEMBL5193400.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193250-0005193499/CHEMBL5193400.sdf