CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5194614_p0 (2537236)

Formula C₂₇H₃₃Cl₂N₉

MW 554.52

InChIKey XFPTZPCTBFZTJN-WYSJODPONA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 71

Number_Heavy_Atoms 38

Number_Rings 5

Number_Bonds 75

Rotat_Bonds 11

Unbranched_Chain 5

Chiral_Centers 0

ONatoms 9

HB_Donor 4

HB_Acceptor 3

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 9

Lipinski_Violations 1

XLogP3 0

XLogP 4.3

logP 5.6409

PSA 111.02

MR 164.216

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 100.39933

PM7_Total_Energy_ev -5970.26409

PM7_Electronic_Energy_ev -64033.51046

PM7_Dipole_Debye 3.41774

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.294

PM7_LUMO_Energy_ev -0.261

PM7_COSMO_Area_square_ang 481.74

PM7_COSMO_Volue_cubic_ang 668.17

PM7_Electron_Affinity_ev 0.261

PM7_Ionization_Energy_ev 8.294

PM7_Energy_Gap_ev 8.033

PM7_Global_Hardness_ev 4.0165

PM7_Global_Softness_ev 0.24897298643097224

PM7_Chemical_Potential_ev -4.2775

PM7_Electronigativity_ev 4.2775

PM7_Back_Donation_Energy_ev -1.004125

PM7_Electrophilicity_ev 2.277730144404332

OPENEYE_Name ~{N}2-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butyl]-~{N}4-[2-(1~{H}-indol-3-yl)ethyl]-1,3,5-triazine-2,4,6-triamine

SMILES c1ccc2c(c1)c(c[nH]2)CCNc3nc(nc(n3)NCCCCN4CCN(CC4)c5cccc(c5Cl)Cl)N

Canonical_SMILES Nc1nc(NCCCCN2CCN(CC2)c2cccc(c2Cl)Cl)nc(n1)NCCc1c[nH]c2c1cccc2

InChI 1/C27H33Cl2N9/c28-21-7-5-9-23(24(21)29)38-16-14-37(15-17-38)13-4-3-11-31-26-34-25(30)35-27(36-26)32-12-10-19-18-33-22-8-2-1-6-20(19)22/h1-2,5-9,18,33H,3-4,10-17H2,(H4,30,31,32,34,35,36)/f/h31-32H,30H2

InChI_3D 1S/C27H33Cl2N9/c28-21-7-5-9-23(24(21)29)38-16-14-37(15-17-38)13-4-3-11-31-26-34-25(30)35-27(36-26)32-12-10-19-18-33-22-8-2-1-6-20(19)22/h1-2,5-9,18,33H,3-4,10-17H2,(H4,30,31,32,34,35,36)

AuxInfo 1/1/N:1,2,24,23,3,4,7,5,6,22,27,26,25,20,21,18,19,8,10,9,13,11,12,14,15,17,16,37,38,34,36,35,31,29,28,30,33,32/E:(14,15)(16,17)/F:m/E:m/rA:71nCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNNClClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;s2;d3;s3;;d4;d8s9;d5s9;s6;d7;d12s13;;;;;;s18;s19;s10;;s23;s23;s22;s24;d15s16;s15d17;d16s17;s8s11;s12s18s19;s20s21s25;s15;s16s26;s17s27;s13;s14;s1;s2;s3;s4;s5;s6;s7;s8;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s31;s34;s34;s35;s36;/rC:;0,1.0058,0;16.403,-3.1893,0;.868,-.4978,0;.868,1.5138,0;15.4243,-2.9843,0;16.7204,-4.1377,0;3.2858,.5023,0;1.736,-.0012,0;2.6938,-.3125,0;1.736,1.0058,0;14.756,-3.7352,0;16.0522,-4.8886,0;15.0666,-4.6912,0;5.8883,-4.5347,0;4.5988,-3.3737,0;6.2491,-2.8376,0;13.4681,-2.5792,0;13.1124,-4.2771,0;12.4844,-2.373,0;12.1286,-4.071,0;3.0028,-1.2636,0;9.8523,-2.7078,0;8.8736,-2.5027,0;10.8311,-2.9129,0;3.3117,-2.2146,0;7.8948,-2.2976,0;4.9051,-4.3257,0;6.5653,-3.7918,0;5.2659,-2.6286,0;2.6938,1.3169,0;13.7773,-3.5302,0;11.8098,-3.1179,0;6.1945,-5.4867,0;3.6207,-3.1657,0;6.9161,-2.0926,0;16.3695,-5.8369,0;14.4018,-5.4382,0;-.4327,-.2506,0;-.4337,1.2545,0;16.7354,-2.8158,0;.8677,-.9978,0;.868,2.0138,0;15.2677,-2.5095,0;17.2102,-4.2381,0;3.7858,.5023,0;13.9632,-2.509,0;13.4846,-2.0794,0;12.9268,-4.7414,0;13.5377,-4.54,0;12.6713,-1.9093,0;12.0606,-2.1077,0;11.634,-4.1439,0;12.1136,-4.5707,0;2.5272,-1.4181,0;3.4783,-1.1091,0;9.7498,-3.1972,0;9.9548,-2.2184,0;8.9761,-2.0133,0;8.771,-2.9921,0;10.7285,-3.4022,0;10.9336,-2.4235,0;2.8362,-2.3691,0;3.7873,-2.0602,0;7.9974,-1.8083,0;7.7923,-2.787,0;2.8483,1.7924,0;5.8588,-5.8573,0;6.6832,-5.5921,0;3.2861,-3.5373,0;6.7602,-1.6175,0;

Duplicates CHEMBL5194614_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194500-0005194749/CHEMBL5194614_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194500-0005194749/CHEMBL5194614_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194500-0005194749/CHEMBL5194614_p0.sdf

Formula	C₂₇H₃₃Cl₂N₉
MW	554.52
InChIKey	XFPTZPCTBFZTJN-WYSJODPONA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	71
Number_Heavy_Atoms	38
Number_Rings	5
Number_Bonds	75
Rotat_Bonds	11
Unbranched_Chain	5
Chiral_Centers	0
ONatoms	9
HB_Donor	4
HB_Acceptor	3
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	9
Lipinski_Violations	1
XLogP3	0
XLogP	4.3
logP	5.6409
PSA	111.02
MR	164.216
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	100.39933
PM7_Total_Energy_ev	-5970.26409
PM7_Electronic_Energy_ev	-64033.51046
PM7_Dipole_Debye	3.41774
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.294
PM7_LUMO_Energy_ev	-0.261
PM7_COSMO_Area_square_ang	481.74
PM7_COSMO_Volue_cubic_ang	668.17
PM7_Electron_Affinity_ev	0.261
PM7_Ionization_Energy_ev	8.294
PM7_Energy_Gap_ev	8.033
PM7_Global_Hardness_ev	4.0165
PM7_Global_Softness_ev	0.24897298643097224
PM7_Chemical_Potential_ev	-4.2775
PM7_Electronigativity_ev	4.2775
PM7_Back_Donation_Energy_ev	-1.004125
PM7_Electrophilicity_ev	2.277730144404332
OPENEYE_Name	~{N}2-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butyl]-~{N}4-[2-(1~{H}-indol-3-yl)ethyl]-1,3,5-triazine-2,4,6-triamine
SMILES	c1ccc2c(c1)c(c[nH]2)CCNc3nc(nc(n3)NCCCCN4CCN(CC4)c5cccc(c5Cl)Cl)N
Canonical_SMILES	Nc1nc(NCCCCN2CCN(CC2)c2cccc(c2Cl)Cl)nc(n1)NCCc1c[nH]c2c1cccc2
InChI	1/C27H33Cl2N9/c28-21-7-5-9-23(24(21)29)38-16-14-37(15-17-38)13-4-3-11-31-26-34-25(30)35-27(36-26)32-12-10-19-18-33-22-8-2-1-6-20(19)22/h1-2,5-9,18,33H,3-4,10-17H2,(H4,30,31,32,34,35,36)/f/h31-32H,30H2
InChI_3D	1S/C27H33Cl2N9/c28-21-7-5-9-23(24(21)29)38-16-14-37(15-17-38)13-4-3-11-31-26-34-25(30)35-27(36-26)32-12-10-19-18-33-22-8-2-1-6-20(19)22/h1-2,5-9,18,33H,3-4,10-17H2,(H4,30,31,32,34,35,36)
AuxInfo	1/1/N:1,2,24,23,3,4,7,5,6,22,27,26,25,20,21,18,19,8,10,9,13,11,12,14,15,17,16,37,38,34,36,35,31,29,28,30,33,32/E:(14,15)(16,17)/F:m/E:m/rA:71nCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNNClClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;s2;d3;s3;;d4;d8s9;d5s9;s6;d7;d12s13;;;;;;s18;s19;s10;;s23;s23;s22;s24;d15s16;s15d17;d16s17;s8s11;s12s18s19;s20s21s25;s15;s16s26;s17s27;s13;s14;s1;s2;s3;s4;s5;s6;s7;s8;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s31;s34;s34;s35;s36;/rC:;0,1.0058,0;16.403,-3.1893,0;.868,-.4978,0;.868,1.5138,0;15.4243,-2.9843,0;16.7204,-4.1377,0;3.2858,.5023,0;1.736,-.0012,0;2.6938,-.3125,0;1.736,1.0058,0;14.756,-3.7352,0;16.0522,-4.8886,0;15.0666,-4.6912,0;5.8883,-4.5347,0;4.5988,-3.3737,0;6.2491,-2.8376,0;13.4681,-2.5792,0;13.1124,-4.2771,0;12.4844,-2.373,0;12.1286,-4.071,0;3.0028,-1.2636,0;9.8523,-2.7078,0;8.8736,-2.5027,0;10.8311,-2.9129,0;3.3117,-2.2146,0;7.8948,-2.2976,0;4.9051,-4.3257,0;6.5653,-3.7918,0;5.2659,-2.6286,0;2.6938,1.3169,0;13.7773,-3.5302,0;11.8098,-3.1179,0;6.1945,-5.4867,0;3.6207,-3.1657,0;6.9161,-2.0926,0;16.3695,-5.8369,0;14.4018,-5.4382,0;-.4327,-.2506,0;-.4337,1.2545,0;16.7354,-2.8158,0;.8677,-.9978,0;.868,2.0138,0;15.2677,-2.5095,0;17.2102,-4.2381,0;3.7858,.5023,0;13.9632,-2.509,0;13.4846,-2.0794,0;12.9268,-4.7414,0;13.5377,-4.54,0;12.6713,-1.9093,0;12.0606,-2.1077,0;11.634,-4.1439,0;12.1136,-4.5707,0;2.5272,-1.4181,0;3.4783,-1.1091,0;9.7498,-3.1972,0;9.9548,-2.2184,0;8.9761,-2.0133,0;8.771,-2.9921,0;10.7285,-3.4022,0;10.9336,-2.4235,0;2.8362,-2.3691,0;3.7873,-2.0602,0;7.9974,-1.8083,0;7.7923,-2.787,0;2.8483,1.7924,0;5.8588,-5.8573,0;6.6832,-5.5921,0;3.2861,-3.5373,0;6.7602,-1.6175,0;
Duplicates	CHEMBL5194614_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194500-0005194749/CHEMBL5194614_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194500-0005194749/CHEMBL5194614_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194500-0005194749/CHEMBL5194614_p0.sdf