CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5193246_p0 (2535723)

Formula C₂₀H₂₅ClN₆O

MW 400.91

InChIKey HVYNZDGGVRBTFE-LQFNOIFHNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 53

Number_Heavy_Atoms 28

Number_Rings 4

Number_Bonds 56

Rotat_Bonds 5

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 7

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 2

logP 2.3761

PSA 70.05

MR 119.748

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 32.63629

PM7_Total_Energy_ev -4472.74269

PM7_Electronic_Energy_ev -37978.30915

PM7_Dipole_Debye 4.76171

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.037

PM7_LUMO_Energy_ev -0.939

PM7_COSMO_Area_square_ang 400.6

PM7_COSMO_Volue_cubic_ang 481.1

PM7_Electron_Affinity_ev 0.939

PM7_Ionization_Energy_ev 8.037

PM7_Energy_Gap_ev 7.098

PM7_Global_Hardness_ev 3.549

PM7_Global_Softness_ev 0.2817695125387433

PM7_Chemical_Potential_ev -4.488

PM7_Electronigativity_ev 4.488

PM7_Back_Donation_Energy_ev -0.88725

PM7_Electrophilicity_ev 2.8377210481825865

OPENEYE_Name 8-chloro-2-[3-[4-(1,5-dimethylimidazol-2-yl)piperazin-1-yl]propyl]-3~{H}-quinazolin-4-one

SMILES c1cc2c(c(c1)Cl)nc([nH]c2=O)CCCN3CCN(CC3)c4ncc(n4C)C

Canonical_SMILES Cn1c(C)cnc1N1CCN(CC1)CCCc1nc2c(Cl)cccc2c(=O)[nH]1

InChI 1/C20H25ClN6O/c1-14-13-22-20(25(14)2)27-11-9-26(10-12-27)8-4-7-17-23-18-15(19(28)24-17)5-3-6-16(18)21/h3,5-6,13H,4,7-12H2,1-2H3,(H,23,24,28)/f/h24H

InChI_3D 1S/C20H25ClN6O/c1-14-13-22-20(25(14)2)27-11-9-26(10-12-27)8-4-7-17-23-18-15(19(28)24-17)5-3-6-16(18)21/h3,5-6,13H,4,7-12H2,1-2H3,(H,23,24,28)

AuxInfo 1/1/N:16,17,1,19,2,3,18,20,14,15,12,13,4,8,5,7,11,6,10,9,28,21,22,24,23,26,25,27/E:(9,10)(11,12)/F:m/E:m/rA:53nCCCCCCCCCCCCCCCCCCCCNNNNNNOClHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d5;d3s6;d4;;s5;;;;s12;s13;s8;;s11;s18;s19;s4d9;s6d11;s8s9s17;s10s11;s9s12s13;s14s15s20;d10;s7;s1;s2;s3;s4;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s19;s19;s20;s20;s24;/rC:;.8679,-.4977,0;0,1.0056,0;10.6279,5.7208,0;1.7371,0,0;1.7358,1.0056,0;.8679,1.5135,0;11.1271,4.8542,0;9.5434,4.5149,0;2.6038,-.4989,0;3.4735,1.0079,0;7.8128,4.5167,0;8.6806,3.0146,0;6.9425,4.0139,0;7.8103,2.5118,0;12.1218,4.7517,0;10.6726,3.13,0;4.3394,1.5082,0;5.2052,2.0084,0;6.0711,2.5087,0;9.6488,5.511,0;2.6012,1.5123,0;10.4615,4.1075,0;3.4748,.0023,0;8.6775,4.0146,0;6.937,3.009,0;2.6037,-1.4989,0;.8679,2.5135,0;-.4326,-.2506,0;.8677,-.9977,0;-.4337,1.2543,0;10.8312,6.1776,0;8.1347,4.8993,0;7.4916,4.9,0;8.8522,2.545,0;9.1728,3.1025,0;6.7722,4.484,0;6.4498,3.9288,0;7.4905,2.1275,0;8.1326,2.1295,0;12.1731,5.2491,0;12.0705,4.2543,0;12.6192,4.7005,0;11.1613,3.2355,0;10.1838,3.0245,0;10.7781,2.6413,0;4.0892,1.9411,0;4.5895,1.0752,0;4.9551,2.4414,0;5.4554,1.5755,0;6.3212,2.0758,0;5.821,2.9416,0;3.9078,-.2477,0;

Duplicates CHEMBL5193246_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193000-0005193249/CHEMBL5193246_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193000-0005193249/CHEMBL5193246_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193000-0005193249/CHEMBL5193246_p0.sdf

Formula	C₂₀H₂₅ClN₆O
MW	400.91
InChIKey	HVYNZDGGVRBTFE-LQFNOIFHNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	53
Number_Heavy_Atoms	28
Number_Rings	4
Number_Bonds	56
Rotat_Bonds	5
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	7
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	2
logP	2.3761
PSA	70.05
MR	119.748
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	32.63629
PM7_Total_Energy_ev	-4472.74269
PM7_Electronic_Energy_ev	-37978.30915
PM7_Dipole_Debye	4.76171
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.037
PM7_LUMO_Energy_ev	-0.939
PM7_COSMO_Area_square_ang	400.6
PM7_COSMO_Volue_cubic_ang	481.1
PM7_Electron_Affinity_ev	0.939
PM7_Ionization_Energy_ev	8.037
PM7_Energy_Gap_ev	7.098
PM7_Global_Hardness_ev	3.549
PM7_Global_Softness_ev	0.2817695125387433
PM7_Chemical_Potential_ev	-4.488
PM7_Electronigativity_ev	4.488
PM7_Back_Donation_Energy_ev	-0.88725
PM7_Electrophilicity_ev	2.8377210481825865
OPENEYE_Name	8-chloro-2-[3-[4-(1,5-dimethylimidazol-2-yl)piperazin-1-yl]propyl]-3~{H}-quinazolin-4-one
SMILES	c1cc2c(c(c1)Cl)nc([nH]c2=O)CCCN3CCN(CC3)c4ncc(n4C)C
Canonical_SMILES	Cn1c(C)cnc1N1CCN(CC1)CCCc1nc2c(Cl)cccc2c(=O)[nH]1
InChI	1/C20H25ClN6O/c1-14-13-22-20(25(14)2)27-11-9-26(10-12-27)8-4-7-17-23-18-15(19(28)24-17)5-3-6-16(18)21/h3,5-6,13H,4,7-12H2,1-2H3,(H,23,24,28)/f/h24H
InChI_3D	1S/C20H25ClN6O/c1-14-13-22-20(25(14)2)27-11-9-26(10-12-27)8-4-7-17-23-18-15(19(28)24-17)5-3-6-16(18)21/h3,5-6,13H,4,7-12H2,1-2H3,(H,23,24,28)
AuxInfo	1/1/N:16,17,1,19,2,3,18,20,14,15,12,13,4,8,5,7,11,6,10,9,28,21,22,24,23,26,25,27/E:(9,10)(11,12)/F:m/E:m/rA:53nCCCCCCCCCCCCCCCCCCCCNNNNNNOClHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d5;d3s6;d4;;s5;;;;s12;s13;s8;;s11;s18;s19;s4d9;s6d11;s8s9s17;s10s11;s9s12s13;s14s15s20;d10;s7;s1;s2;s3;s4;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s19;s19;s20;s20;s24;/rC:;.8679,-.4977,0;0,1.0056,0;10.6279,5.7208,0;1.7371,0,0;1.7358,1.0056,0;.8679,1.5135,0;11.1271,4.8542,0;9.5434,4.5149,0;2.6038,-.4989,0;3.4735,1.0079,0;7.8128,4.5167,0;8.6806,3.0146,0;6.9425,4.0139,0;7.8103,2.5118,0;12.1218,4.7517,0;10.6726,3.13,0;4.3394,1.5082,0;5.2052,2.0084,0;6.0711,2.5087,0;9.6488,5.511,0;2.6012,1.5123,0;10.4615,4.1075,0;3.4748,.0023,0;8.6775,4.0146,0;6.937,3.009,0;2.6037,-1.4989,0;.8679,2.5135,0;-.4326,-.2506,0;.8677,-.9977,0;-.4337,1.2543,0;10.8312,6.1776,0;8.1347,4.8993,0;7.4916,4.9,0;8.8522,2.545,0;9.1728,3.1025,0;6.7722,4.484,0;6.4498,3.9288,0;7.4905,2.1275,0;8.1326,2.1295,0;12.1731,5.2491,0;12.0705,4.2543,0;12.6192,4.7005,0;11.1613,3.2355,0;10.1838,3.0245,0;10.7781,2.6413,0;4.0892,1.9411,0;4.5895,1.0752,0;4.9551,2.4414,0;5.4554,1.5755,0;6.3212,2.0758,0;5.821,2.9416,0;3.9078,-.2477,0;
Duplicates	CHEMBL5193246_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193000-0005193249/CHEMBL5193246_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193000-0005193249/CHEMBL5193246_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193000-0005193249/CHEMBL5193246_p0.sdf