CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5196567_m2 (2539369)

Formula C₂₈H₂₂Cl₂N₃

MW 471.41

InChIKey GNDQSBWCSHXKAX-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 55

Number_Heavy_Atoms 33

Number_Rings 6

Number_Bonds 60

Rotat_Bonds 5

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 3

HB_Donor 0

HB_Acceptor 0

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 3

Lipinski_Violations 1

XLogP3 0

XLogP 8.28

logP 8.0586

PSA 14.27

MR 139.516

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 257.48665

PM7_Total_Energy_ev -4820.72298

PM7_Electronic_Energy_ev -45748.19181

PM7_Dipole_Debye 5.94326

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.32

PM7_LUMO_Energy_ev -4.507

PM7_COSMO_Area_square_ang 424.46

PM7_COSMO_Volue_cubic_ang 549.51

PM7_Electron_Affinity_ev 4.507

PM7_Ionization_Energy_ev 11.32

PM7_Energy_Gap_ev 6.813

PM7_Global_Hardness_ev 3.4065

PM7_Global_Softness_ev 0.2935564362248642

PM7_Chemical_Potential_ev -7.9135

PM7_Electronigativity_ev 7.9135

PM7_Back_Donation_Energy_ev -0.851625

PM7_Electrophilicity_ev 9.191763136650522

OPENEYE_Name 4-(2,4-dichlorophenyl)-16-(3-phenylpropyl)-6,16-diaza-4-azoniatetracyclo[7.7.0.0^{2,6}.0^{10,15}]hexadeca-1(9),2,4,7,10,12,14-heptaene

SMILES c1ccc(cc1)CCCn2c3ccccc3c4c2c5c[n+](cn5cc4)c6ccc(cc6Cl)Cl

Canonical_SMILES Clc1ccc(c(c1)Cl)n1cn2c(c1)c1c(cc2)c2c(n1CCCc1ccccc1)cccc2

InChI 1/C28H22Cl2N3/c29-21-12-13-26(24(30)17-21)32-18-27-28-23(14-16-31(27)19-32)22-10-4-5-11-25(22)33(28)15-6-9-20-7-2-1-3-8-20/h1-5,7-8,10-14,16-19H,6,9,15H2/q+1

InChI_3D 1S/C28H22Cl2N3/c29-21-12-13-26(24(30)17-21)32-18-27-28-23(14-16-31(27)19-32)22-10-4-5-11-25(22)33(28)15-6-9-20-7-2-1-3-8-20/h1-5,7-8,10-14,16-19H,6,9,15H2

AuxInfo 1/0/N:1,3,4,2,5,27,7,8,26,6,9,11,10,24,28,25,12,13,14,17,20,15,16,21,18,19,22,23,32,33,29,31,30/E:(2,3)(7,8)/CRV:32+1/rA:55nCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNN+ClClHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;;d10;;;;d6;s15;d7s8;d9s15;s10;s11d12;s12d19;d13;d16s22;s16;d24;s17;s26;s27;s14s22s25;s18s23s28;s13d14s19;s20;s21;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s24;s25;s26;s26;s27;s27;s28;s28;/rC:;2.1473,8.0845,0;-.8675,.4975,0;.8675,.4975,0;2.4563,7.1334,0;1.1691,8.2924,0;-.8675,1.5027,0;.8675,1.5027,0;1.7872,6.3903,0;-4.9635,5.3765,0;-5.7067,4.7074,0;-4.5495,3.4145,0;-2.2872,5.5242,0;-3.3698,6.7267,0;.5,7.5492,0;-.5,7.5492,0;0,2.0104,0;.809,6.5982,0;-4.0085,5.063,0;-5.5045,3.728,0;-3.7966,4.0805,0;-1.7872,6.3903,0;-.809,6.5982,0;-1.1691,8.2924,0;-2.1473,8.0845,0;0,3.0104,0;0,4.0104,0;0,5.0104,0;-2.4563,7.1334,0;0,6.0104,0;-3.2653,5.7322,0;-6.2506,3.0621,0;-2.8464,3.7686,0;0,-.5,0;2.4818,8.456,0;-1.3001,.2469,0;1.3001,.2469,0;2.9454,7.0295,0;1.0146,8.7679,0;-1.3012,1.7514,0;1.3012,1.7514,0;1.9417,5.9147,0;-5.0668,5.8657,0;-6.1818,4.8633,0;-4.4484,2.9249,0;-2.0838,5.0675,0;-3.8029,6.9767,0;-1.0146,8.7679,0;-2.4818,8.456,0;-.5,3.0104,0;.5,3.0104,0;-.5,4.0104,0;.5,4.0104,0;-.5,5.0104,0;.5,5.0104,0;

Duplicates CHEMBL5196567_m2;CHEMBL5222264

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196500-0005196749/CHEMBL5196567_m2.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196500-0005196749/CHEMBL5196567_m2.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196500-0005196749/CHEMBL5196567_m2.sdf

Formula	C₂₈H₂₂Cl₂N₃
MW	471.41
InChIKey	GNDQSBWCSHXKAX-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	55
Number_Heavy_Atoms	33
Number_Rings	6
Number_Bonds	60
Rotat_Bonds	5
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	3
HB_Donor	0
HB_Acceptor	0
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	3
Lipinski_Violations	1
XLogP3	0
XLogP	8.28
logP	8.0586
PSA	14.27
MR	139.516
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	257.48665
PM7_Total_Energy_ev	-4820.72298
PM7_Electronic_Energy_ev	-45748.19181
PM7_Dipole_Debye	5.94326
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.32
PM7_LUMO_Energy_ev	-4.507
PM7_COSMO_Area_square_ang	424.46
PM7_COSMO_Volue_cubic_ang	549.51
PM7_Electron_Affinity_ev	4.507
PM7_Ionization_Energy_ev	11.32
PM7_Energy_Gap_ev	6.813
PM7_Global_Hardness_ev	3.4065
PM7_Global_Softness_ev	0.2935564362248642
PM7_Chemical_Potential_ev	-7.9135
PM7_Electronigativity_ev	7.9135
PM7_Back_Donation_Energy_ev	-0.851625
PM7_Electrophilicity_ev	9.191763136650522
OPENEYE_Name	4-(2,4-dichlorophenyl)-16-(3-phenylpropyl)-6,16-diaza-4-azoniatetracyclo[7.7.0.0^{2,6}.0^{10,15}]hexadeca-1(9),2,4,7,10,12,14-heptaene
SMILES	c1ccc(cc1)CCCn2c3ccccc3c4c2c5c[n+](cn5cc4)c6ccc(cc6Cl)Cl
Canonical_SMILES	Clc1ccc(c(c1)Cl)n1cn2c(c1)c1c(cc2)c2c(n1CCCc1ccccc1)cccc2
InChI	1/C28H22Cl2N3/c29-21-12-13-26(24(30)17-21)32-18-27-28-23(14-16-31(27)19-32)22-10-4-5-11-25(22)33(28)15-6-9-20-7-2-1-3-8-20/h1-5,7-8,10-14,16-19H,6,9,15H2/q+1
InChI_3D	1S/C28H22Cl2N3/c29-21-12-13-26(24(30)17-21)32-18-27-28-23(14-16-31(27)19-32)22-10-4-5-11-25(22)33(28)15-6-9-20-7-2-1-3-8-20/h1-5,7-8,10-14,16-19H,6,9,15H2
AuxInfo	1/0/N:1,3,4,2,5,27,7,8,26,6,9,11,10,24,28,25,12,13,14,17,20,15,16,21,18,19,22,23,32,33,29,31,30/E:(2,3)(7,8)/CRV:32+1/rA:55nCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNN+ClClHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;;d10;;;;d6;s15;d7s8;d9s15;s10;s11d12;s12d19;d13;d16s22;s16;d24;s17;s26;s27;s14s22s25;s18s23s28;s13d14s19;s20;s21;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s24;s25;s26;s26;s27;s27;s28;s28;/rC:;2.1473,8.0845,0;-.8675,.4975,0;.8675,.4975,0;2.4563,7.1334,0;1.1691,8.2924,0;-.8675,1.5027,0;.8675,1.5027,0;1.7872,6.3903,0;-4.9635,5.3765,0;-5.7067,4.7074,0;-4.5495,3.4145,0;-2.2872,5.5242,0;-3.3698,6.7267,0;.5,7.5492,0;-.5,7.5492,0;0,2.0104,0;.809,6.5982,0;-4.0085,5.063,0;-5.5045,3.728,0;-3.7966,4.0805,0;-1.7872,6.3903,0;-.809,6.5982,0;-1.1691,8.2924,0;-2.1473,8.0845,0;0,3.0104,0;0,4.0104,0;0,5.0104,0;-2.4563,7.1334,0;0,6.0104,0;-3.2653,5.7322,0;-6.2506,3.0621,0;-2.8464,3.7686,0;0,-.5,0;2.4818,8.456,0;-1.3001,.2469,0;1.3001,.2469,0;2.9454,7.0295,0;1.0146,8.7679,0;-1.3012,1.7514,0;1.3012,1.7514,0;1.9417,5.9147,0;-5.0668,5.8657,0;-6.1818,4.8633,0;-4.4484,2.9249,0;-2.0838,5.0675,0;-3.8029,6.9767,0;-1.0146,8.7679,0;-2.4818,8.456,0;-.5,3.0104,0;.5,3.0104,0;-.5,4.0104,0;.5,4.0104,0;-.5,5.0104,0;.5,5.0104,0;
Duplicates	CHEMBL5196567_m2;CHEMBL5222264
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196500-0005196749/CHEMBL5196567_m2.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196500-0005196749/CHEMBL5196567_m2.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196500-0005196749/CHEMBL5196567_m2.sdf