CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5189648_p7 (2531744)

Formula C₂₇H₃₆N₉

MW 486.64

InChIKey ZIFFFWPXBIDEFZ-KROFELPRNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 72

Number_Heavy_Atoms 36

Number_Rings 5

Number_Bonds 76

Rotat_Bonds 11

Unbranched_Chain 5

Chiral_Centers 0

ONatoms 9

HB_Donor 5

HB_Acceptor 3

OpenEye_HB_Donors 6

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 9

Lipinski_Violations 0

XLogP3 0

XLogP 3.07

logP 4.5483

PSA 112.22

MR 155.158

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 250.86102

PM7_Total_Energy_ev -5470.87016

PM7_Electronic_Energy_ev -57555.73506

PM7_Dipole_Debye 14.50351

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.375

PM7_LUMO_Energy_ev -3.602

PM7_COSMO_Area_square_ang 479.57

PM7_COSMO_Volue_cubic_ang 621.92

PM7_Electron_Affinity_ev 3.602

PM7_Ionization_Energy_ev 10.375

PM7_Energy_Gap_ev 6.773

PM7_Global_Hardness_ev 3.3865

PM7_Global_Softness_ev 0.2952901225454009

PM7_Chemical_Potential_ev -6.9885

PM7_Electronigativity_ev 6.9885

PM7_Back_Donation_Energy_ev -0.846625

PM7_Electrophilicity_ev 7.210856673556769

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

SMILES c1ccc(cc1)N2CC[NH+](CC2)CCCCNc3nc(nc(n3)NCCc4c[nH]c5c4cccc5)N

Canonical_SMILES Nc1nc(NCCCC[NH+]2CCN(CC2)c2ccccc2)nc(n1)NCCc1c[nH]c2c1cccc2

InChI 1/C27H35N9/c28-25-32-26(34-27(33-25)30-14-12-21-20-31-24-11-5-4-10-23(21)24)29-13-6-7-15-35-16-18-36(19-17-35)22-8-2-1-3-9-22/h1-5,8-11,20,31H,6-7,12-19H2,(H4,28,29,30,32,33,34)/p+1/fC27H36N9/h29-30,35H,28H2/q+1

InChI_3D 1S/C27H35N9/c28-25-32-26(34-27(33-25)30-14-12-21-20-31-24-11-5-4-10-23(21)24)29-13-6-7-15-35-16-18-36(19-17-35)22-8-2-1-3-9-22/h1-5,8-11,20,31H,6-7,12-19H2,(H4,28,29,30,32,33,34)/p+1

AuxInfo 1/1/N:1,4,5,2,3,24,23,8,9,6,7,22,27,26,25,20,21,18,19,10,12,14,11,13,15,17,16,34,36,35,31,29,28,30,33,32/E:(2,3)(8,9)(16,17)(18,19)/F:m/E:m/rA:72nCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNN+NNNHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;d1;s1;s2;s3;s4;d5;;d6;d10s11;d7s11;d8s9;;;;;;s18;s19;s12;;s23;s23;s22;s24;d15s16;s15d17;d16s17;s10s13;s14s18s19;s20s21s25;s15;s16s26;s17s27;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;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;s33;/rC:16.9654,-.8933,0;;0,1.0058,0;16.1163,-.365,0;16.9382,-1.893,0;.868,-.4978,0;.868,1.5138,0;15.231,-.8412,0;16.0529,-2.3692,0;3.2858,.5023,0;1.736,-.0012,0;2.6938,-.3125,0;1.736,1.0058,0;15.1949,-1.8457,0;5.8883,-4.5347,0;4.5988,-3.3737,0;6.2491,-2.8376,0;13.4651,-1.7913,0;14.2869,-3.3191,0;12.5799,-2.2674,0;13.4017,-3.7952,0;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;14.3142,-2.3194,0;12.5439,-3.2717,0;6.1945,-5.4867,0;3.6207,-3.1657,0;6.9161,-2.0926,0;17.4057,-.6565,0;-.4327,-.2506,0;-.4337,1.2545,0;16.132,.1347,0;17.3639,-2.1553,0;.8677,-.9978,0;.868,2.0138,0;14.8065,-.5771,0;16.0394,-2.869,0;3.7858,.5023,0;13.7985,-1.4187,0;13.1557,-1.3985,0;14.4441,-3.7937,0;14.7815,-3.2462,0;12.424,-1.7923,0;12.0848,-2.3375,0;13.0704,-4.1697,0;13.7122,-4.1871,0;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;12.3597,-3.7366,0;

Duplicates CHEMBL5189648_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189500-0005189749/CHEMBL5189648_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189500-0005189749/CHEMBL5189648_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189500-0005189749/CHEMBL5189648_p7.sdf

Formula	C₂₇H₃₆N₉
MW	486.64
InChIKey	ZIFFFWPXBIDEFZ-KROFELPRNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	72
Number_Heavy_Atoms	36
Number_Rings	5
Number_Bonds	76
Rotat_Bonds	11
Unbranched_Chain	5
Chiral_Centers	0
ONatoms	9
HB_Donor	5
HB_Acceptor	3
OpenEye_HB_Donors	6
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	9
Lipinski_Violations	0
XLogP3	0
XLogP	3.07
logP	4.5483
PSA	112.22
MR	155.158
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	250.86102
PM7_Total_Energy_ev	-5470.87016
PM7_Electronic_Energy_ev	-57555.73506
PM7_Dipole_Debye	14.50351
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.375
PM7_LUMO_Energy_ev	-3.602
PM7_COSMO_Area_square_ang	479.57
PM7_COSMO_Volue_cubic_ang	621.92
PM7_Electron_Affinity_ev	3.602
PM7_Ionization_Energy_ev	10.375
PM7_Energy_Gap_ev	6.773
PM7_Global_Hardness_ev	3.3865
PM7_Global_Softness_ev	0.2952901225454009
PM7_Chemical_Potential_ev	-6.9885
PM7_Electronigativity_ev	6.9885
PM7_Back_Donation_Energy_ev	-0.846625
PM7_Electrophilicity_ev	7.210856673556769
OPENEYE_Name	~{N}4-[2-(1~{H}-indol-3-yl)ethyl]-~{N}2-[4-(4-phenylpiperazin-1-ium-1-yl)butyl]-1,3,5-triazine-2,4,6-triamine
SMILES	c1ccc(cc1)N2CC[NH+](CC2)CCCCNc3nc(nc(n3)NCCc4c[nH]c5c4cccc5)N
Canonical_SMILES	Nc1nc(NCCCC[NH+]2CCN(CC2)c2ccccc2)nc(n1)NCCc1c[nH]c2c1cccc2
InChI	1/C27H35N9/c28-25-32-26(34-27(33-25)30-14-12-21-20-31-24-11-5-4-10-23(21)24)29-13-6-7-15-35-16-18-36(19-17-35)22-8-2-1-3-9-22/h1-5,8-11,20,31H,6-7,12-19H2,(H4,28,29,30,32,33,34)/p+1/fC27H36N9/h29-30,35H,28H2/q+1
InChI_3D	1S/C27H35N9/c28-25-32-26(34-27(33-25)30-14-12-21-20-31-24-11-5-4-10-23(21)24)29-13-6-7-15-35-16-18-36(19-17-35)22-8-2-1-3-9-22/h1-5,8-11,20,31H,6-7,12-19H2,(H4,28,29,30,32,33,34)/p+1
AuxInfo	1/1/N:1,4,5,2,3,24,23,8,9,6,7,22,27,26,25,20,21,18,19,10,12,14,11,13,15,17,16,34,36,35,31,29,28,30,33,32/E:(2,3)(8,9)(16,17)(18,19)/F:m/E:m/rA:72nCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNN+NNNHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;d1;s1;s2;s3;s4;d5;;d6;d10s11;d7s11;d8s9;;;;;;s18;s19;s12;;s23;s23;s22;s24;d15s16;s15d17;d16s17;s10s13;s14s18s19;s20s21s25;s15;s16s26;s17s27;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;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;s33;/rC:16.9654,-.8933,0;;0,1.0058,0;16.1163,-.365,0;16.9382,-1.893,0;.868,-.4978,0;.868,1.5138,0;15.231,-.8412,0;16.0529,-2.3692,0;3.2858,.5023,0;1.736,-.0012,0;2.6938,-.3125,0;1.736,1.0058,0;15.1949,-1.8457,0;5.8883,-4.5347,0;4.5988,-3.3737,0;6.2491,-2.8376,0;13.4651,-1.7913,0;14.2869,-3.3191,0;12.5799,-2.2674,0;13.4017,-3.7952,0;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;14.3142,-2.3194,0;12.5439,-3.2717,0;6.1945,-5.4867,0;3.6207,-3.1657,0;6.9161,-2.0926,0;17.4057,-.6565,0;-.4327,-.2506,0;-.4337,1.2545,0;16.132,.1347,0;17.3639,-2.1553,0;.8677,-.9978,0;.868,2.0138,0;14.8065,-.5771,0;16.0394,-2.869,0;3.7858,.5023,0;13.7985,-1.4187,0;13.1557,-1.3985,0;14.4441,-3.7937,0;14.7815,-3.2462,0;12.424,-1.7923,0;12.0848,-2.3375,0;13.0704,-4.1697,0;13.7122,-4.1871,0;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;12.3597,-3.7366,0;
Duplicates	CHEMBL5189648_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189500-0005189749/CHEMBL5189648_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189500-0005189749/CHEMBL5189648_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189500-0005189749/CHEMBL5189648_p7.sdf