CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5190788_p0 (2533048)

Formula C₂₃H₂₈Cl₂N₆

MW 459.42

InChIKey RTVQLAGHMGMPSS-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 59

Number_Heavy_Atoms 31

Number_Rings 4

Number_Bonds 62

Rotat_Bonds 6

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 6

HB_Donor 0

HB_Acceptor 2

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 3.24

logP 3.60018

PSA 49.64

MR 140.627

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 103.29971

PM7_Total_Energy_ev -4851.90895

PM7_Electronic_Energy_ev -42316.81125

PM7_Dipole_Debye 4.17161

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.535

PM7_LUMO_Energy_ev -0.919

PM7_COSMO_Area_square_ang 463.69

PM7_COSMO_Volue_cubic_ang 551.74

PM7_Electron_Affinity_ev 0.919

PM7_Ionization_Energy_ev 8.535

PM7_Energy_Gap_ev 7.616

PM7_Global_Hardness_ev 3.808

PM7_Global_Softness_ev 0.26260504201680673

PM7_Chemical_Potential_ev -4.727

PM7_Electronigativity_ev 4.727

PM7_Back_Donation_Energy_ev -0.952

PM7_Electrophilicity_ev 2.933892988445378

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

SMILES C(#N)c1cccnc1N2CCN(CC2)CCCN3CCN(CC3)c4cccc(c4Cl)Cl

Canonical_SMILES N#Cc1cccnc1N1CCN(CC1)CCCN1CCN(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

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

AuxInfo 1/0/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)/rA:59nCCCCCCCCCCCCCCCCCCCCCCCNNNNNNClClHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;/rC:1.7328,-.0038,0;11.2953,6.477,0;-.8675,.4975,0;;10.4277,5.9795,0;11.3041,7.477,0;-.8675,1.5027,0;.8675,.4975,0;9.5602,6.4873,0;10.4365,7.9847,0;9.5602,7.4924,0;.8675,1.5027,0;8.6925,4.9898,0;7.8295,6.4948,0;1.7352,3.0001,0;2.5981,1.4952,0;7.8206,4.4899,0;6.9576,5.9948,0;2.6071,3.5001,0;3.4701,1.9952,0;5.2138,3.995,0;6.0813,4.4924,0;4.3463,3.4975,0;2.5981,-.505,0;0,2.0104,0;8.6927,5.9898,0;1.735,2.0001,0;6.9488,4.9899,0;3.4788,3.0001,0;10.4454,8.9846,0;8.6971,7.9975,0;11.7268,6.2244,0;-1.3001,.2469,0;0,-.5,0;10.4255,5.4796,0;11.7389,7.7238,0;-1.3012,1.7514,0;9.185,5.0761,0;8.8625,4.5196,0;7.5096,6.879,0;8.1527,6.8762,0;1.2427,2.9139,0;1.5651,3.4703,0;2.9181,1.1109,0;2.2749,1.1137,0;8.1416,4.1065,0;7.4995,4.1065,0;6.4646,5.9113,0;6.7889,6.4655,0;2.2861,3.8835,0;2.9282,3.8834,0;3.963,2.0787,0;3.6388,1.5245,0;5.4626,3.5612,0;4.9651,4.4287,0;5.8326,4.9262,0;6.3301,4.0587,0;4.5951,3.0638,0;4.0976,3.9313,0;

Duplicates CHEMBL5190788_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190750-0005190999/CHEMBL5190788_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190750-0005190999/CHEMBL5190788_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190750-0005190999/CHEMBL5190788_p0.sdf

Formula	C₂₃H₂₈Cl₂N₆
MW	459.42
InChIKey	RTVQLAGHMGMPSS-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	59
Number_Heavy_Atoms	31
Number_Rings	4
Number_Bonds	62
Rotat_Bonds	6
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	6
HB_Donor	0
HB_Acceptor	2
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	3.24
logP	3.60018
PSA	49.64
MR	140.627
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	103.29971
PM7_Total_Energy_ev	-4851.90895
PM7_Electronic_Energy_ev	-42316.81125
PM7_Dipole_Debye	4.17161
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.535
PM7_LUMO_Energy_ev	-0.919
PM7_COSMO_Area_square_ang	463.69
PM7_COSMO_Volue_cubic_ang	551.74
PM7_Electron_Affinity_ev	0.919
PM7_Ionization_Energy_ev	8.535
PM7_Energy_Gap_ev	7.616
PM7_Global_Hardness_ev	3.808
PM7_Global_Softness_ev	0.26260504201680673
PM7_Chemical_Potential_ev	-4.727
PM7_Electronigativity_ev	4.727
PM7_Back_Donation_Energy_ev	-0.952
PM7_Electrophilicity_ev	2.933892988445378
OPENEYE_Name	2-[4-[3-[4-(2,3-dichlorophenyl)piperazin-1-yl]propyl]piperazin-1-yl]pyridine-3-carbonitrile
SMILES	C(#N)c1cccnc1N2CCN(CC2)CCCN3CCN(CC3)c4cccc(c4Cl)Cl
Canonical_SMILES	N#Cc1cccnc1N1CCN(CC1)CCCN1CCN(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
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
AuxInfo	1/0/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)/rA:59nCCCCCCCCCCCCCCCCCCCCCCCNNNNNNClClHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;/rC:1.7328,-.0038,0;11.2953,6.477,0;-.8675,.4975,0;;10.4277,5.9795,0;11.3041,7.477,0;-.8675,1.5027,0;.8675,.4975,0;9.5602,6.4873,0;10.4365,7.9847,0;9.5602,7.4924,0;.8675,1.5027,0;8.6925,4.9898,0;7.8295,6.4948,0;1.7352,3.0001,0;2.5981,1.4952,0;7.8206,4.4899,0;6.9576,5.9948,0;2.6071,3.5001,0;3.4701,1.9952,0;5.2138,3.995,0;6.0813,4.4924,0;4.3463,3.4975,0;2.5981,-.505,0;0,2.0104,0;8.6927,5.9898,0;1.735,2.0001,0;6.9488,4.9899,0;3.4788,3.0001,0;10.4454,8.9846,0;8.6971,7.9975,0;11.7268,6.2244,0;-1.3001,.2469,0;0,-.5,0;10.4255,5.4796,0;11.7389,7.7238,0;-1.3012,1.7514,0;9.185,5.0761,0;8.8625,4.5196,0;7.5096,6.879,0;8.1527,6.8762,0;1.2427,2.9139,0;1.5651,3.4703,0;2.9181,1.1109,0;2.2749,1.1137,0;8.1416,4.1065,0;7.4995,4.1065,0;6.4646,5.9113,0;6.7889,6.4655,0;2.2861,3.8835,0;2.9282,3.8834,0;3.963,2.0787,0;3.6388,1.5245,0;5.4626,3.5612,0;4.9651,4.4287,0;5.8326,4.9262,0;6.3301,4.0587,0;4.5951,3.0638,0;4.0976,3.9313,0;
Duplicates	CHEMBL5190788_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190750-0005190999/CHEMBL5190788_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190750-0005190999/CHEMBL5190788_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190750-0005190999/CHEMBL5190788_p0.sdf