CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5188485 (2530476)

Formula C₂₄H₁₇ClF₂N₆O

MW 478.89

InChIKey VCZTWQWOIIYWTB-LBOYIXSDNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 51

Number_Heavy_Atoms 34

Number_Rings 6

Number_Bonds 56

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 7

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 4.39

logP 4.9621

PSA 79.7

MR 129.066

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -1.69753

PM7_Total_Energy_ev -5786.79801

PM7_Electronic_Energy_ev -51492.34734

PM7_Dipole_Debye 4.66885

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.637

PM7_LUMO_Energy_ev -0.977

PM7_COSMO_Area_square_ang 415.9

PM7_COSMO_Volue_cubic_ang 510.57

PM7_Electron_Affinity_ev 0.977

PM7_Ionization_Energy_ev 8.637

PM7_Energy_Gap_ev 7.66

PM7_Global_Hardness_ev 3.83

PM7_Global_Softness_ev 0.26109660574412535

PM7_Chemical_Potential_ev -4.807

PM7_Electronigativity_ev 4.807

PM7_Back_Donation_Energy_ev -0.9575

PM7_Electrophilicity_ev 3.016612140992167

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

SMILES c1ccc(cc1)n2c(=O)c3c(cccc3Cl)nc2C4CC(CN4c5c6cc[nH]c6ncn5)(F)F

Canonical_SMILES Clc1cccc2c1c(=O)n(c(n2)[C@@H]1CC(CN1c1ncnc2c1cc[nH]2)(F)F)c1ccccc1

InChI 1/C24H17ClF2N6O/c25-16-7-4-8-17-19(16)23(34)33(14-5-2-1-3-6-14)22(31-17)18-11-24(26,27)12-32(18)21-15-9-10-28-20(15)29-13-30-21/h1-10,13,18H,11-12H2,(H,28,29,30)/f/h28H

InChI_3D 1S/C24H17ClF2N6O/c25-16-7-4-8-17-19(16)23(34)33(14-5-2-1-3-6-14)22(31-17)18-11-24(26,27)12-32(18)21-15-9-10-28-20(15)29-13-30-21/h1-10,13,18H,11-12H2,(H,28,29,30)/t18-/m0/s1

AuxInfo 1/1/N:1,2,3,4,6,7,8,5,9,10,21,22,11,15,12,16,14,23,13,17,18,20,19,24,34,32,33,28,25,26,27,30,29,31/E:(2,3)(5,6)(26,27)/F:m/E:m/rA:51cCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOFFClHHHHHHHHHHHHHHHHH/rB:d1;s1;;d4;s2;d3;s4;;d9;;s9;;s5d13;d6s7;d8s13;d12;s12;s13;;;;s20s21;s21s22;d11s17;s11d18;s14d20;s10s17;s15s19s20;s18s22s23;d19;s24;s24;s16;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s21;s21;s22;s22;s23;s28;/rC: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;;8.5902,2.5169,0;9.5972,2.5152,0;8.0668,-.4355,0;8.2771,1.5598,0;1.7371,0,0;1.7358,1.0056,0;4.3408,-.4978,0;.8679,-.4977,0;9.0908,.9663,0;7.3553,1.1578,0;2.6038,-.4989,0;3.4735,1.0079,0;4.3991,2.691,0;5.9412,3.1935,0;4.9888,1.8834,0;4.988,3.501,0;8.9805,-.0276,0;7.2541,.1572,0;2.6012,1.5123,0;9.9067,1.5568,0;3.4748,.0023,0;5.9413,2.189,0;2.6037,-1.4989,0;5.3936,4.4151,0;4.1218,4.0006,0;.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;8.2971,2.9219,0;9.8918,2.9192,0;8.0143,-.9327,0;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;10.3819,1.4014,0;

Duplicates CHEMBL5188485

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188250-0005188499/CHEMBL5188485.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188250-0005188499/CHEMBL5188485.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188250-0005188499/CHEMBL5188485.sdf

Formula	C₂₄H₁₇ClF₂N₆O
MW	478.89
InChIKey	VCZTWQWOIIYWTB-LBOYIXSDNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	51
Number_Heavy_Atoms	34
Number_Rings	6
Number_Bonds	56
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	7
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	4.39
logP	4.9621
PSA	79.7
MR	129.066
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-1.69753
PM7_Total_Energy_ev	-5786.79801
PM7_Electronic_Energy_ev	-51492.34734
PM7_Dipole_Debye	4.66885
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.637
PM7_LUMO_Energy_ev	-0.977
PM7_COSMO_Area_square_ang	415.9
PM7_COSMO_Volue_cubic_ang	510.57
PM7_Electron_Affinity_ev	0.977
PM7_Ionization_Energy_ev	8.637
PM7_Energy_Gap_ev	7.66
PM7_Global_Hardness_ev	3.83
PM7_Global_Softness_ev	0.26109660574412535
PM7_Chemical_Potential_ev	-4.807
PM7_Electronigativity_ev	4.807
PM7_Back_Donation_Energy_ev	-0.9575
PM7_Electrophilicity_ev	3.016612140992167
OPENEYE_Name	5-chloro-2-[(2~{S})-4,4-difluoro-1-(7~{H}-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-2-yl]-3-phenyl-quinazolin-4-one
SMILES	c1ccc(cc1)n2c(=O)c3c(cccc3Cl)nc2C4CC(CN4c5c6cc[nH]c6ncn5)(F)F
Canonical_SMILES	Clc1cccc2c1c(=O)n(c(n2)[C@@H]1CC(CN1c1ncnc2c1cc[nH]2)(F)F)c1ccccc1
InChI	1/C24H17ClF2N6O/c25-16-7-4-8-17-19(16)23(34)33(14-5-2-1-3-6-14)22(31-17)18-11-24(26,27)12-32(18)21-15-9-10-28-20(15)29-13-30-21/h1-10,13,18H,11-12H2,(H,28,29,30)/f/h28H
InChI_3D	1S/C24H17ClF2N6O/c25-16-7-4-8-17-19(16)23(34)33(14-5-2-1-3-6-14)22(31-17)18-11-24(26,27)12-32(18)21-15-9-10-28-20(15)29-13-30-21/h1-10,13,18H,11-12H2,(H,28,29,30)/t18-/m0/s1
AuxInfo	1/1/N:1,2,3,4,6,7,8,5,9,10,21,22,11,15,12,16,14,23,13,17,18,20,19,24,34,32,33,28,25,26,27,30,29,31/E:(2,3)(5,6)(26,27)/F:m/E:m/rA:51cCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOFFClHHHHHHHHHHHHHHHHH/rB:d1;s1;;d4;s2;d3;s4;;d9;;s9;;s5d13;d6s7;d8s13;d12;s12;s13;;;;s20s21;s21s22;d11s17;s11d18;s14d20;s10s17;s15s19s20;s18s22s23;d19;s24;s24;s16;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s21;s21;s22;s22;s23;s28;/rC: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;;8.5902,2.5169,0;9.5972,2.5152,0;8.0668,-.4355,0;8.2771,1.5598,0;1.7371,0,0;1.7358,1.0056,0;4.3408,-.4978,0;.8679,-.4977,0;9.0908,.9663,0;7.3553,1.1578,0;2.6038,-.4989,0;3.4735,1.0079,0;4.3991,2.691,0;5.9412,3.1935,0;4.9888,1.8834,0;4.988,3.501,0;8.9805,-.0276,0;7.2541,.1572,0;2.6012,1.5123,0;9.9067,1.5568,0;3.4748,.0023,0;5.9413,2.189,0;2.6037,-1.4989,0;5.3936,4.4151,0;4.1218,4.0006,0;.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;8.2971,2.9219,0;9.8918,2.9192,0;8.0143,-.9327,0;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;10.3819,1.4014,0;
Duplicates	CHEMBL5188485
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188250-0005188499/CHEMBL5188485.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188250-0005188499/CHEMBL5188485.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188250-0005188499/CHEMBL5188485.sdf