CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5190788_p7 (2533049)

Formula C₂₃H₃₀Cl₂N₆

MW 461.44

InChIKey RTVQLAGHMGMPSS-KUQZHFLJNA-P

Entry_Date 2023-09-01

Net_Charge 2

Number_Atoms 61

Number_Heavy_Atoms 31

Number_Rings 4

Number_Bonds 64

Rotat_Bonds 6

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 6

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 3.24

logP 4.02858

PSA 52.04

MR 142.552

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 444.38717

PM7_Total_Energy_ev -4863.77174

PM7_Electronic_Energy_ev -42901.66551

PM7_Dipole_Debye 17.46695

PM7_Point_Group C1

PM7_HOMO_Energy_ev -13.663

PM7_LUMO_Energy_ev -6.609

PM7_COSMO_Area_square_ang 469.89

PM7_COSMO_Volue_cubic_ang 555.12

PM7_Electron_Affinity_ev 6.609

PM7_Ionization_Energy_ev 13.663

PM7_Energy_Gap_ev 7.054

PM7_Global_Hardness_ev 3.527

PM7_Global_Softness_ev 0.28352707683583783

PM7_Chemical_Potential_ev -10.136

PM7_Electronigativity_ev 10.136

PM7_Back_Donation_Energy_ev -0.88175

PM7_Electrophilicity_ev 14.564572724695209

OPENEYE_Name 2-[4-[3-[4-(2,3-dichlorophenyl)piperazin-1-ium-1-yl]propyl]piperazin-4-ium-1-yl]pyridine-3-carbonitrile

SMILES C(#N)c1cccnc1N2CC[NH+](CC2)CCC[NH+]3CCN(CC3)c4cccc(c4Cl)Cl

Canonical_SMILES N#Cc1cccnc1N1CC[NH+](CC1)CCC[NH+]1CCN(CC1)c1cccc(c1Cl)Cl

InChI 1/C23H28Cl2N6/c24-20-5-1-6-21(22(20)25)30-14-10-28(11-15-30)8-3-9-29-12-16-31(17-13-29)23-19(18-26)4-2-7-27-23/h1-2,4-7H,3,8-17H2/p+2/fC23H30Cl2N6/h28-29H/q+2

InChI_3D 1S/C23H28Cl2N6/c24-20-5-1-6-21(22(20)25)30-14-10-28(11-15-30)8-3-9-29-12-16-31(17-13-29)23-19(18-26)4-2-7-27-23/h1-2,4-7H,3,8-17H2/p+2

AuxInfo 1/1/N:2,3,21,4,6,5,7,22,23,17,18,19,20,13,14,15,16,1,8,10,9,11,12,30,31,24,25,28,29,26,27/E:(10,11)(12,13)(14,15)(16,17)/F:m/E:m/rA:61nCCCCCCCCCCCCCCCCCCCCCCCNNNNN+N+ClClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d3;d2;s2;s3;s1s4;s5;d6;d9s10;d8;;;;;s13;s14;s15;s16;;s21;s21;t1;d7s12;s9s13s14;s12s15s16;s17s18s22;s19s20s23;s10;s11;s2;s3;s4;s5;s6;s7;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s28;s29;/rC:1.7328,-.0038,0;9.7117,9.6536,0;-.8675,.4975,0;;8.8441,9.1562,0;9.7205,10.6536,0;-.8675,1.5027,0;.8675,.4975,0;7.9766,9.6639,0;8.8529,11.1613,0;7.9766,10.669,0;.8675,1.5027,0;7.1089,8.1664,0;6.2459,9.6714,0;1.7352,3.0001,0;2.5981,1.4952,0;6.237,7.6665,0;5.374,9.1714,0;2.6071,3.5001,0;3.4701,1.9952,0;4.422,5.5833,0;4.765,6.5226,0;4.0791,4.644,0;2.5981,-.505,0;0,2.0104,0;7.1091,9.1664,0;1.735,2.0001,0;5.3652,8.1665,0;3.4788,3.0001,0;8.8618,12.1613,0;7.1135,11.1741,0;10.1432,9.401,0;-1.3001,.2469,0;0,-.5,0;8.8419,8.6562,0;10.1553,10.9004,0;-1.3012,1.7514,0;7.6014,8.2527,0;7.279,7.6963,0;5.926,10.0556,0;6.5692,10.0529,0;1.2427,2.9139,0;1.5651,3.4703,0;2.9181,1.1109,0;2.2749,1.1137,0;6.558,7.2831,0;5.9159,7.2832,0;4.881,9.0879,0;5.2053,9.6421,0;2.2861,3.8835,0;2.9282,3.8834,0;3.963,2.0787,0;3.6388,1.5245,0;4.8917,5.4118,0;3.9524,5.7548,0;4.2954,6.6941,0;5.2347,6.3511,0;4.5487,4.4725,0;3.6094,4.8154,0;4.8733,8.2557,0;3.9708,2.9109,0;

Duplicates CHEMBL5190788_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190750-0005190999/CHEMBL5190788_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190750-0005190999/CHEMBL5190788_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190750-0005190999/CHEMBL5190788_p7.sdf

Formula	C₂₃H₃₀Cl₂N₆
MW	461.44
InChIKey	RTVQLAGHMGMPSS-KUQZHFLJNA-P
Entry_Date	2023-09-01
Net_Charge	2
Number_Atoms	61
Number_Heavy_Atoms	31
Number_Rings	4
Number_Bonds	64
Rotat_Bonds	6
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	6
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	3.24
logP	4.02858
PSA	52.04
MR	142.552
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	444.38717
PM7_Total_Energy_ev	-4863.77174
PM7_Electronic_Energy_ev	-42901.66551
PM7_Dipole_Debye	17.46695
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-13.663
PM7_LUMO_Energy_ev	-6.609
PM7_COSMO_Area_square_ang	469.89
PM7_COSMO_Volue_cubic_ang	555.12
PM7_Electron_Affinity_ev	6.609
PM7_Ionization_Energy_ev	13.663
PM7_Energy_Gap_ev	7.054
PM7_Global_Hardness_ev	3.527
PM7_Global_Softness_ev	0.28352707683583783
PM7_Chemical_Potential_ev	-10.136
PM7_Electronigativity_ev	10.136
PM7_Back_Donation_Energy_ev	-0.88175
PM7_Electrophilicity_ev	14.564572724695209
OPENEYE_Name	2-[4-[3-[4-(2,3-dichlorophenyl)piperazin-1-ium-1-yl]propyl]piperazin-4-ium-1-yl]pyridine-3-carbonitrile
SMILES	C(#N)c1cccnc1N2CC[NH+](CC2)CCC[NH+]3CCN(CC3)c4cccc(c4Cl)Cl
Canonical_SMILES	N#Cc1cccnc1N1CC[NH+](CC1)CCC[NH+]1CCN(CC1)c1cccc(c1Cl)Cl
InChI	1/C23H28Cl2N6/c24-20-5-1-6-21(22(20)25)30-14-10-28(11-15-30)8-3-9-29-12-16-31(17-13-29)23-19(18-26)4-2-7-27-23/h1-2,4-7H,3,8-17H2/p+2/fC23H30Cl2N6/h28-29H/q+2
InChI_3D	1S/C23H28Cl2N6/c24-20-5-1-6-21(22(20)25)30-14-10-28(11-15-30)8-3-9-29-12-16-31(17-13-29)23-19(18-26)4-2-7-27-23/h1-2,4-7H,3,8-17H2/p+2
AuxInfo	1/1/N:2,3,21,4,6,5,7,22,23,17,18,19,20,13,14,15,16,1,8,10,9,11,12,30,31,24,25,28,29,26,27/E:(10,11)(12,13)(14,15)(16,17)/F:m/E:m/rA:61nCCCCCCCCCCCCCCCCCCCCCCCNNNNN+N+ClClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d3;d2;s2;s3;s1s4;s5;d6;d9s10;d8;;;;;s13;s14;s15;s16;;s21;s21;t1;d7s12;s9s13s14;s12s15s16;s17s18s22;s19s20s23;s10;s11;s2;s3;s4;s5;s6;s7;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s28;s29;/rC:1.7328,-.0038,0;9.7117,9.6536,0;-.8675,.4975,0;;8.8441,9.1562,0;9.7205,10.6536,0;-.8675,1.5027,0;.8675,.4975,0;7.9766,9.6639,0;8.8529,11.1613,0;7.9766,10.669,0;.8675,1.5027,0;7.1089,8.1664,0;6.2459,9.6714,0;1.7352,3.0001,0;2.5981,1.4952,0;6.237,7.6665,0;5.374,9.1714,0;2.6071,3.5001,0;3.4701,1.9952,0;4.422,5.5833,0;4.765,6.5226,0;4.0791,4.644,0;2.5981,-.505,0;0,2.0104,0;7.1091,9.1664,0;1.735,2.0001,0;5.3652,8.1665,0;3.4788,3.0001,0;8.8618,12.1613,0;7.1135,11.1741,0;10.1432,9.401,0;-1.3001,.2469,0;0,-.5,0;8.8419,8.6562,0;10.1553,10.9004,0;-1.3012,1.7514,0;7.6014,8.2527,0;7.279,7.6963,0;5.926,10.0556,0;6.5692,10.0529,0;1.2427,2.9139,0;1.5651,3.4703,0;2.9181,1.1109,0;2.2749,1.1137,0;6.558,7.2831,0;5.9159,7.2832,0;4.881,9.0879,0;5.2053,9.6421,0;2.2861,3.8835,0;2.9282,3.8834,0;3.963,2.0787,0;3.6388,1.5245,0;4.8917,5.4118,0;3.9524,5.7548,0;4.2954,6.6941,0;5.2347,6.3511,0;4.5487,4.4725,0;3.6094,4.8154,0;4.8733,8.2557,0;3.9708,2.9109,0;
Duplicates	CHEMBL5190788_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190750-0005190999/CHEMBL5190788_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190750-0005190999/CHEMBL5190788_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190750-0005190999/CHEMBL5190788_p7.sdf