CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5193246_p7 (2535724)

Formula C₂₀H₂₇ClN₆O

MW 402.93

InChIKey HVYNZDGGVRBTFE-OTRRHBEENA-P

Entry_Date 2023-09-01

Net_Charge 2

Number_Atoms 55

Number_Heavy_Atoms 28

Number_Rings 4

Number_Bonds 58

Rotat_Bonds 5

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 7

HB_Donor 2

HB_Acceptor 1

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 1.96

logP 2.8045

PSA 74.15

MR 121.673

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 357.75478

PM7_Total_Energy_ev -4485.15659

PM7_Electronic_Energy_ev -39726.48303

PM7_Dipole_Debye 21.62976

PM7_Point_Group C1

PM7_HOMO_Energy_ev -13.927

PM7_LUMO_Energy_ev -6.654

PM7_COSMO_Area_square_ang 391.45

PM7_COSMO_Volue_cubic_ang 478.85

PM7_Electron_Affinity_ev 6.654

PM7_Ionization_Energy_ev 13.927

PM7_Energy_Gap_ev 7.273

PM7_Global_Hardness_ev 3.6365

PM7_Global_Softness_ev 0.27498968788670425

PM7_Chemical_Potential_ev -10.2905

PM7_Electronigativity_ev 10.2905

PM7_Back_Donation_Energy_ev -0.909125

PM7_Electrophilicity_ev 14.559932661900179

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

SMILES c1cc2c(c(c1)Cl)nc([nH]c2=O)CCC[NH+]3CCN(CC3)c4[nH+]cc(n4C)C

Canonical_SMILES Cn1c(C)c[nH]c1N1CC[NH+](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)/p+2/fC20H27ClN6O/h22,24,26H/q+2

InChI_3D 1S/C20H26ClN6O/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/h3,5-6,13,22H,4,7-12H2,1-2H3,(H,23,24,28)/p+1

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:55nCCCCCCCCCCCCCCCCCCCCN+NNNNN+OClHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s21;s26;/rC:;.8679,-.4977,0;0,1.0056,0;11.9806,2.0926,0;1.7371,0,0;1.7358,1.0056,0;.8679,1.5135,0;12.1545,3.0774,0;10.55,2.8567,0;2.6038,-.4989,0;3.4735,1.0079,0;8.9236,2.2651,0;9.2276,3.9731,0;7.934,2.4413,0;8.238,4.1492,0;13.0547,3.5127,0;11.1396,4.5435,0;4.3394,1.5082,0;5.2052,2.0084,0;6.0711,2.5087,0;10.9885,1.9561,0;2.6012,1.5123,0;11.2743,3.5526,0;3.4748,.0023,0;9.5655,3.0319,0;7.5864,3.3842,0;2.6037,-1.4989,0;.8679,2.5135,0;-.4326,-.2506,0;.8677,-.9977,0;-.4337,1.2543,0;12.3273,1.7324,0;9.3566,2.0152,0;8.7522,1.7954,0;9.2288,4.4731,0;9.7203,4.0582,0;7.9342,1.9413,0;7.4418,2.3533,0;7.8064,4.4016,0;8.4107,4.6185,0;13.2724,3.0626,0;13.5049,3.7304,0;12.8371,3.9629,0;11.635,4.6108,0;10.6441,4.4761,0;11.0722,5.0389,0;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;10.753,1.5151,0;7.2663,3.7683,0;

Duplicates CHEMBL5193246_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193000-0005193249/CHEMBL5193246_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193000-0005193249/CHEMBL5193246_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193000-0005193249/CHEMBL5193246_p7.sdf

Formula	C₂₀H₂₇ClN₆O
MW	402.93
InChIKey	HVYNZDGGVRBTFE-OTRRHBEENA-P
Entry_Date	2023-09-01
Net_Charge	2
Number_Atoms	55
Number_Heavy_Atoms	28
Number_Rings	4
Number_Bonds	58
Rotat_Bonds	5
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	7
HB_Donor	2
HB_Acceptor	1
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	1.96
logP	2.8045
PSA	74.15
MR	121.673
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	357.75478
PM7_Total_Energy_ev	-4485.15659
PM7_Electronic_Energy_ev	-39726.48303
PM7_Dipole_Debye	21.62976
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-13.927
PM7_LUMO_Energy_ev	-6.654
PM7_COSMO_Area_square_ang	391.45
PM7_COSMO_Volue_cubic_ang	478.85
PM7_Electron_Affinity_ev	6.654
PM7_Ionization_Energy_ev	13.927
PM7_Energy_Gap_ev	7.273
PM7_Global_Hardness_ev	3.6365
PM7_Global_Softness_ev	0.27498968788670425
PM7_Chemical_Potential_ev	-10.2905
PM7_Electronigativity_ev	10.2905
PM7_Back_Donation_Energy_ev	-0.909125
PM7_Electrophilicity_ev	14.559932661900179
OPENEYE_Name	8-chloro-2-[3-[4-(1,5-dimethylimidazol-3-ium-2-yl)piperazin-1-ium-1-yl]propyl]-3~{H}-quinazolin-4-one
SMILES	c1cc2c(c(c1)Cl)nc([nH]c2=O)CCC[NH+]3CCN(CC3)c4[nH+]cc(n4C)C
Canonical_SMILES	Cn1c(C)c[nH]c1N1CC[NH+](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)/p+2/fC20H27ClN6O/h22,24,26H/q+2
InChI_3D	1S/C20H26ClN6O/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/h3,5-6,13,22H,4,7-12H2,1-2H3,(H,23,24,28)/p+1
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:55nCCCCCCCCCCCCCCCCCCCCN+NNNNN+OClHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s21;s26;/rC:;.8679,-.4977,0;0,1.0056,0;11.9806,2.0926,0;1.7371,0,0;1.7358,1.0056,0;.8679,1.5135,0;12.1545,3.0774,0;10.55,2.8567,0;2.6038,-.4989,0;3.4735,1.0079,0;8.9236,2.2651,0;9.2276,3.9731,0;7.934,2.4413,0;8.238,4.1492,0;13.0547,3.5127,0;11.1396,4.5435,0;4.3394,1.5082,0;5.2052,2.0084,0;6.0711,2.5087,0;10.9885,1.9561,0;2.6012,1.5123,0;11.2743,3.5526,0;3.4748,.0023,0;9.5655,3.0319,0;7.5864,3.3842,0;2.6037,-1.4989,0;.8679,2.5135,0;-.4326,-.2506,0;.8677,-.9977,0;-.4337,1.2543,0;12.3273,1.7324,0;9.3566,2.0152,0;8.7522,1.7954,0;9.2288,4.4731,0;9.7203,4.0582,0;7.9342,1.9413,0;7.4418,2.3533,0;7.8064,4.4016,0;8.4107,4.6185,0;13.2724,3.0626,0;13.5049,3.7304,0;12.8371,3.9629,0;11.635,4.6108,0;10.6441,4.4761,0;11.0722,5.0389,0;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;10.753,1.5151,0;7.2663,3.7683,0;
Duplicates	CHEMBL5193246_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193000-0005193249/CHEMBL5193246_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193000-0005193249/CHEMBL5193246_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193000-0005193249/CHEMBL5193246_p7.sdf