CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5190481_p0 (2532713)

Formula C₂₁H₂₁ClF₂N₄O

MW 418.88

InChIKey KYNSBOKWWDZNCG-HXTKINSTNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 50

Number_Heavy_Atoms 29

Number_Rings 4

Number_Bonds 53

Rotat_Bonds 5

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 5

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 3.58

logP 3.6124

PSA 52.23

MR 117.651

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -62.40713

PM7_Total_Energy_ev -5100.53202

PM7_Electronic_Energy_ev -39880.59301

PM7_Dipole_Debye 4.10327

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.258

PM7_LUMO_Energy_ev -0.973

PM7_COSMO_Area_square_ang 397.96

PM7_COSMO_Volue_cubic_ang 478.68

PM7_Electron_Affinity_ev 0.973

PM7_Ionization_Energy_ev 8.258

PM7_Energy_Gap_ev 7.285

PM7_Global_Hardness_ev 3.6425

PM7_Global_Softness_ev 0.27453671928620454

PM7_Chemical_Potential_ev -4.6155

PM7_Electronigativity_ev 4.6155

PM7_Back_Donation_Energy_ev -0.910625

PM7_Electrophilicity_ev 2.9242059368565547

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

SMILES c1cc2c(c(c1)Cl)nc([nH]c2=O)CCCN3CCN(CC3)c4ccc(cc4F)F

Canonical_SMILES Fc1ccc(c(c1)F)N1CCN(CC1)CCCc1nc2c(Cl)cccc2c(=O)[nH]1

InChI 1/C21H21ClF2N4O/c22-16-4-1-3-15-20(16)25-19(26-21(15)29)5-2-8-27-9-11-28(12-10-27)18-7-6-14(23)13-17(18)24/h1,3-4,6-7,13H,2,5,8-12H2,(H,25,26,29)/f/h26H

InChI_3D 1S/C21H21ClF2N4O/c22-16-4-1-3-15-20(16)25-19(26-21(15)29)5-2-8-27-9-11-28(12-10-27)18-7-6-14(23)13-17(18)24/h1,3-4,6-7,13H,2,5,8-12H2,(H,25,26,29)

AuxInfo 1/1/N:1,20,2,5,19,4,3,21,17,18,15,16,6,10,7,12,11,9,14,8,13,29,27,28,22,23,25,24,26/E:(9,10)(11,12)/F:m/E:m/rA:50nCCCCCCCCCCCCCCCCCCCCCNNNNOFFClHHHHHHHHHHHHHHHHHHHHH/rB:d1;;d3;s1;;s2;d7;s3;s4d6;s6d9;d5s8;s7;;;;s15;s16;s14;s19;s20;s8d14;s13s14;s9s15s16;s17s18s21;d13;s10;s11;s12;s1;s2;s3;s4;s5;s6;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s23;/rC:;.8679,-.4977,0;10.4126,4.01,0;11.2785,4.5102,0;0,1.0056,0;10.4149,6.0152,0;1.7371,0,0;1.7358,1.0056,0;9.5434,4.5149,0;11.2841,5.5103,0;9.5401,5.52,0;.8679,1.5135,0;2.6038,-.4989,0;3.4735,1.0079,0;8.6806,3.0146,0;7.8128,4.5167,0;7.8103,2.5118,0;6.9425,4.0139,0;4.3394,1.5082,0;5.2052,2.0084,0;6.0711,2.5087,0;2.6012,1.5123,0;3.4748,.0023,0;8.6775,4.0146,0;6.937,3.009,0;2.6037,-1.4989,0;12.1521,6.0067,0;8.6754,6.0223,0;.8679,2.5135,0;-.4326,-.2506,0;.8677,-.9977,0;10.412,3.51,0;11.7109,4.2591,0;-.4337,1.2543,0;10.4177,6.5151,0;9.1728,3.1025,0;8.8522,2.545,0;7.4916,4.9,0;8.1347,4.8993,0;8.1326,2.1295,0;7.4905,2.1275,0;6.4498,3.9288,0;6.7722,4.484,0;4.0892,1.9411,0;4.5895,1.0752,0;4.9551,2.4414,0;5.4554,1.5755,0;5.821,2.9416,0;6.3212,2.0758,0;3.9078,-.2477,0;

Duplicates CHEMBL5190481_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190250-0005190499/CHEMBL5190481_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190250-0005190499/CHEMBL5190481_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190250-0005190499/CHEMBL5190481_p0.sdf

Formula	C₂₁H₂₁ClF₂N₄O
MW	418.88
InChIKey	KYNSBOKWWDZNCG-HXTKINSTNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	50
Number_Heavy_Atoms	29
Number_Rings	4
Number_Bonds	53
Rotat_Bonds	5
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	5
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	3.58
logP	3.6124
PSA	52.23
MR	117.651
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-62.40713
PM7_Total_Energy_ev	-5100.53202
PM7_Electronic_Energy_ev	-39880.59301
PM7_Dipole_Debye	4.10327
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.258
PM7_LUMO_Energy_ev	-0.973
PM7_COSMO_Area_square_ang	397.96
PM7_COSMO_Volue_cubic_ang	478.68
PM7_Electron_Affinity_ev	0.973
PM7_Ionization_Energy_ev	8.258
PM7_Energy_Gap_ev	7.285
PM7_Global_Hardness_ev	3.6425
PM7_Global_Softness_ev	0.27453671928620454
PM7_Chemical_Potential_ev	-4.6155
PM7_Electronigativity_ev	4.6155
PM7_Back_Donation_Energy_ev	-0.910625
PM7_Electrophilicity_ev	2.9242059368565547
OPENEYE_Name	8-chloro-2-[3-[4-(2,4-difluorophenyl)piperazin-1-yl]propyl]-3~{H}-quinazolin-4-one
SMILES	c1cc2c(c(c1)Cl)nc([nH]c2=O)CCCN3CCN(CC3)c4ccc(cc4F)F
Canonical_SMILES	Fc1ccc(c(c1)F)N1CCN(CC1)CCCc1nc2c(Cl)cccc2c(=O)[nH]1
InChI	1/C21H21ClF2N4O/c22-16-4-1-3-15-20(16)25-19(26-21(15)29)5-2-8-27-9-11-28(12-10-27)18-7-6-14(23)13-17(18)24/h1,3-4,6-7,13H,2,5,8-12H2,(H,25,26,29)/f/h26H
InChI_3D	1S/C21H21ClF2N4O/c22-16-4-1-3-15-20(16)25-19(26-21(15)29)5-2-8-27-9-11-28(12-10-27)18-7-6-14(23)13-17(18)24/h1,3-4,6-7,13H,2,5,8-12H2,(H,25,26,29)
AuxInfo	1/1/N:1,20,2,5,19,4,3,21,17,18,15,16,6,10,7,12,11,9,14,8,13,29,27,28,22,23,25,24,26/E:(9,10)(11,12)/F:m/E:m/rA:50nCCCCCCCCCCCCCCCCCCCCCNNNNOFFClHHHHHHHHHHHHHHHHHHHHH/rB:d1;;d3;s1;;s2;d7;s3;s4d6;s6d9;d5s8;s7;;;;s15;s16;s14;s19;s20;s8d14;s13s14;s9s15s16;s17s18s21;d13;s10;s11;s12;s1;s2;s3;s4;s5;s6;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s23;/rC:;.8679,-.4977,0;10.4126,4.01,0;11.2785,4.5102,0;0,1.0056,0;10.4149,6.0152,0;1.7371,0,0;1.7358,1.0056,0;9.5434,4.5149,0;11.2841,5.5103,0;9.5401,5.52,0;.8679,1.5135,0;2.6038,-.4989,0;3.4735,1.0079,0;8.6806,3.0146,0;7.8128,4.5167,0;7.8103,2.5118,0;6.9425,4.0139,0;4.3394,1.5082,0;5.2052,2.0084,0;6.0711,2.5087,0;2.6012,1.5123,0;3.4748,.0023,0;8.6775,4.0146,0;6.937,3.009,0;2.6037,-1.4989,0;12.1521,6.0067,0;8.6754,6.0223,0;.8679,2.5135,0;-.4326,-.2506,0;.8677,-.9977,0;10.412,3.51,0;11.7109,4.2591,0;-.4337,1.2543,0;10.4177,6.5151,0;9.1728,3.1025,0;8.8522,2.545,0;7.4916,4.9,0;8.1347,4.8993,0;8.1326,2.1295,0;7.4905,2.1275,0;6.4498,3.9288,0;6.7722,4.484,0;4.0892,1.9411,0;4.5895,1.0752,0;4.9551,2.4414,0;5.4554,1.5755,0;5.821,2.9416,0;6.3212,2.0758,0;3.9078,-.2477,0;
Duplicates	CHEMBL5190481_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190250-0005190499/CHEMBL5190481_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190250-0005190499/CHEMBL5190481_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190250-0005190499/CHEMBL5190481_p0.sdf