CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5189549 (2531636)

Formula C₂₅H₁₉ClN₆O

MW 454.92

InChIKey FGXXDLLUCVXCFE-LELJVTLKNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 52

Number_Heavy_Atoms 33

Number_Rings 6

Number_Bonds 57

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 3.95

logP 4.883

PSA 79.7

MR 133.259

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 112.35616

PM7_Total_Energy_ev -5004.56731

PM7_Electronic_Energy_ev -46896.90653

PM7_Dipole_Debye 6.13797

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.461

PM7_LUMO_Energy_ev -0.836

PM7_COSMO_Area_square_ang 414.65

PM7_COSMO_Volue_cubic_ang 513.2

PM7_Electron_Affinity_ev 0.836

PM7_Ionization_Energy_ev 8.461

PM7_Energy_Gap_ev 7.625

PM7_Global_Hardness_ev 3.8125

PM7_Global_Softness_ev 0.26229508196721313

PM7_Chemical_Potential_ev -4.6485

PM7_Electronigativity_ev 4.6485

PM7_Back_Donation_Energy_ev -0.953125

PM7_Electrophilicity_ev 2.8339084918032786

OPENEYE_Name 5-chloro-2-[(2~{S})-4-methylene-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(=C)CN4c5c6cc[nH]c6ncn5

Canonical_SMILES C=C1CN([C@@H](C1)c1nc2cccc(c2c(=O)n1c1ccccc1)Cl)c1ncnc2c1cc[nH]2

InChI 1/C25H19ClN6O/c1-15-12-20(31(13-15)23-17-10-11-27-22(17)28-14-29-23)24-30-19-9-5-8-18(26)21(19)25(33)32(24)16-6-3-2-4-7-16/h2-11,14,20H,1,12-13H2,(H,27,28,29)/f/h27H

InChI_3D 1S/C25H19ClN6O/c1-15-12-20(31(13-15)23-17-10-11-27-22(17)28-14-29-23)24-30-19-9-5-8-18(26)21(19)25(33)32(24)16-6-3-2-4-7-16/h2-11,14,20H,1,12-13H2,(H,27,28,29)/t20-/m0/s1

AuxInfo 1/1/N:22,1,2,3,4,6,7,8,5,9,10,23,24,11,20,15,12,16,14,25,13,17,18,21,19,33,29,26,27,28,31,30,32/E:(3,4)(6,7)/F:m/E:m/rA:52cCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOClHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;d4;s2;d3;s4;;d9;;s9;;s5d13;d6s7;d8s13;d12;s12;s13;;;d20;s20;s20;s21s23;d11s17;s11d18;s14d21;s10s17;s15s19s21;s18s24s25;d19;s16;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s22;s22;s23;s23;s24;s24;s25;s29;/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;;3.2058,4.5248,0;2.3926,5.1187,0;1.8829,1.8341,0;2.8927,3.5678,0;1.7371,0,0;1.7358,1.0056,0;4.9903,-.8728,0;.8679,-.4977,0;1.8856,3.5701,0;3.3986,2.6986,0;2.6038,-.4989,0;5.9416,3.196,0;3.4735,1.0079,0;7.3568,4.2254,0;5.9408,2.1945,0;4.99,3.5032,0;4.9888,1.8834,0;1.387,2.7032,0;2.8887,1.8318,0;2.6012,1.5123,0;1.5765,4.5286,0;3.4748,.0023,0;4.3986,2.6963,0;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;3.6817,4.6783,0;2.3938,5.6187,0;1.6313,1.402,0;7.8136,4.0223,0;7.3042,4.7226,0;6.0452,1.7055,0;6.4381,2.2467,0;5.1934,3.9599,0;4.5575,3.7541,0;5.1926,1.4268,0;1.1013,4.6841,0;

Duplicates CHEMBL5189549

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189500-0005189749/CHEMBL5189549.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189500-0005189749/CHEMBL5189549.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189500-0005189749/CHEMBL5189549.sdf

Formula	C₂₅H₁₉ClN₆O
MW	454.92
InChIKey	FGXXDLLUCVXCFE-LELJVTLKNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	52
Number_Heavy_Atoms	33
Number_Rings	6
Number_Bonds	57
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	3.95
logP	4.883
PSA	79.7
MR	133.259
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	112.35616
PM7_Total_Energy_ev	-5004.56731
PM7_Electronic_Energy_ev	-46896.90653
PM7_Dipole_Debye	6.13797
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.461
PM7_LUMO_Energy_ev	-0.836
PM7_COSMO_Area_square_ang	414.65
PM7_COSMO_Volue_cubic_ang	513.2
PM7_Electron_Affinity_ev	0.836
PM7_Ionization_Energy_ev	8.461
PM7_Energy_Gap_ev	7.625
PM7_Global_Hardness_ev	3.8125
PM7_Global_Softness_ev	0.26229508196721313
PM7_Chemical_Potential_ev	-4.6485
PM7_Electronigativity_ev	4.6485
PM7_Back_Donation_Energy_ev	-0.953125
PM7_Electrophilicity_ev	2.8339084918032786
OPENEYE_Name	5-chloro-2-[(2~{S})-4-methylene-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(=C)CN4c5c6cc[nH]c6ncn5
Canonical_SMILES	C=C1CN([C@@H](C1)c1nc2cccc(c2c(=O)n1c1ccccc1)Cl)c1ncnc2c1cc[nH]2
InChI	1/C25H19ClN6O/c1-15-12-20(31(13-15)23-17-10-11-27-22(17)28-14-29-23)24-30-19-9-5-8-18(26)21(19)25(33)32(24)16-6-3-2-4-7-16/h2-11,14,20H,1,12-13H2,(H,27,28,29)/f/h27H
InChI_3D	1S/C25H19ClN6O/c1-15-12-20(31(13-15)23-17-10-11-27-22(17)28-14-29-23)24-30-19-9-5-8-18(26)21(19)25(33)32(24)16-6-3-2-4-7-16/h2-11,14,20H,1,12-13H2,(H,27,28,29)/t20-/m0/s1
AuxInfo	1/1/N:22,1,2,3,4,6,7,8,5,9,10,23,24,11,20,15,12,16,14,25,13,17,18,21,19,33,29,26,27,28,31,30,32/E:(3,4)(6,7)/F:m/E:m/rA:52cCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOClHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;d4;s2;d3;s4;;d9;;s9;;s5d13;d6s7;d8s13;d12;s12;s13;;;d20;s20;s20;s21s23;d11s17;s11d18;s14d21;s10s17;s15s19s21;s18s24s25;d19;s16;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s22;s22;s23;s23;s24;s24;s25;s29;/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;;3.2058,4.5248,0;2.3926,5.1187,0;1.8829,1.8341,0;2.8927,3.5678,0;1.7371,0,0;1.7358,1.0056,0;4.9903,-.8728,0;.8679,-.4977,0;1.8856,3.5701,0;3.3986,2.6986,0;2.6038,-.4989,0;5.9416,3.196,0;3.4735,1.0079,0;7.3568,4.2254,0;5.9408,2.1945,0;4.99,3.5032,0;4.9888,1.8834,0;1.387,2.7032,0;2.8887,1.8318,0;2.6012,1.5123,0;1.5765,4.5286,0;3.4748,.0023,0;4.3986,2.6963,0;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;3.6817,4.6783,0;2.3938,5.6187,0;1.6313,1.402,0;7.8136,4.0223,0;7.3042,4.7226,0;6.0452,1.7055,0;6.4381,2.2467,0;5.1934,3.9599,0;4.5575,3.7541,0;5.1926,1.4268,0;1.1013,4.6841,0;
Duplicates	CHEMBL5189549
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189500-0005189749/CHEMBL5189549.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189500-0005189749/CHEMBL5189549.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189500-0005189749/CHEMBL5189549.sdf