CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5199820_p0 (2542816)

Formula C₂₅H₃₁N₉

MW 457.58

InChIKey URSQASKSKBUBLK-SLSKDPHBNA-N

Entry_Date 2023-10-01

Net_Charge 0

Number_Atoms 65

Number_Heavy_Atoms 34

Number_Rings 5

Number_Bonds 69

Rotat_Bonds 9

Unbranched_Chain 3

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 0

XLogP3 0

XLogP 2.08

logP 3.5539

PSA 111.02

MR 144.582

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 128.36912

PM7_Total_Energy_ev -5163.51648

PM7_Electronic_Energy_ev -50816.74222

PM7_Dipole_Debye 1.99498

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.002

PM7_LUMO_Energy_ev -0.103

PM7_COSMO_Area_square_ang 444.63

PM7_COSMO_Volue_cubic_ang 569.9

PM7_Electron_Affinity_ev 0.103

PM7_Ionization_Energy_ev 8.002

PM7_Energy_Gap_ev 7.899

PM7_Global_Hardness_ev 3.9495

PM7_Global_Softness_ev 0.253196607165464

PM7_Chemical_Potential_ev -4.0525

PM7_Electronigativity_ev 4.0525

PM7_Back_Donation_Energy_ev -0.987375

PM7_Electrophilicity_ev 2.0790930814027093

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

SMILES c1ccc(cc1)N2CCN(CC2)CCNc3nc(nc(n3)NCCc4c[nH]c5c4cccc5)N

Canonical_SMILES Nc1nc(NCCN2CCN(CC2)c2ccccc2)nc(n1)NCCc1c[nH]c2c1cccc2

InChI 1/C25H31N9/c26-23-30-24(27-11-10-19-18-29-22-9-5-4-8-21(19)22)32-25(31-23)28-12-13-33-14-16-34(17-15-33)20-6-2-1-3-7-20/h1-9,18,29H,10-17H2,(H4,26,27,28,30,31,32)/f/h27-28H,26H2

InChI_3D 1S/C25H31N9/c26-23-30-24(27-11-10-19-18-29-22-9-5-4-8-21(19)22)32-25(31-23)28-12-13-33-14-16-34(17-15-33)20-6-2-1-3-7-20/h1-9,18,29H,10-17H2,(H4,26,27,28,30,31,32)

AuxInfo 1/1/N:1,4,5,2,3,8,9,6,7,22,24,25,23,20,21,18,19,10,12,14,11,13,15,16,17,32,33,34,29,26,27,28,31,30/E:(2,3)(6,7)(14,15)(16,17)/F:m/E:m/rA:65nCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNNHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;d1;s1;s2;s3;s4;d5;;d6;d10s11;d7s11;d8s9;;;;;;s18;s19;s12;;s22;s23;d15s16;s15d17;d16s17;s10s13;s14s18s19;s20s21s23;s15;s16s24;s17s25;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;s29;s32;s32;s33;s34;/rC:14.7662,-3.7374,0;;0,1.0058,0;14.4572,-2.7863,0;14.1014,-4.4844,0;.868,-.4978,0;.868,1.5138,0;13.4733,-2.5801,0;13.1175,-4.2783,0;3.2858,.5023,0;1.736,-.0012,0;2.6938,-.3125,0;1.736,1.0058,0;12.7985,-3.3251,0;5.8883,-4.5347,0;4.5988,-3.3737,0;6.2491,-2.8376,0;11.5106,-2.169,0;11.1549,-3.8669,0;10.5269,-1.9629,0;10.1711,-3.6608,0;3.0028,-1.2636,0;8.8736,-2.5027,0;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;11.8198,-3.12,0;9.8523,-2.7078,0;6.1945,-5.4867,0;3.6207,-3.1657,0;6.9161,-2.0926,0;15.2556,-3.8399,0;-.4327,-.2506,0;-.4337,1.2545,0;14.7912,-2.4142,0;14.258,-4.9593,0;.8677,-.9978,0;.868,2.0138,0;13.3189,-2.1046,0;12.7852,-4.6518,0;3.7858,.5023,0;12.0057,-2.0989,0;11.5271,-1.6693,0;10.9694,-4.3312,0;11.5802,-4.1299,0;10.7138,-1.4991,0;10.1031,-1.6975,0;9.6765,-3.7337,0;10.1561,-4.1606,0;2.5272,-1.4181,0;3.4783,-1.1091,0;8.771,-2.9921,0;8.9761,-2.0133,0;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 CHEMBL5199820_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199820_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199820_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199820_p0.sdf

Formula	C₂₅H₃₁N₉
MW	457.58
InChIKey	URSQASKSKBUBLK-SLSKDPHBNA-N
Entry_Date	2023-10-01
Net_Charge	0
Number_Atoms	65
Number_Heavy_Atoms	34
Number_Rings	5
Number_Bonds	69
Rotat_Bonds	9
Unbranched_Chain	3
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	0
XLogP3	0
XLogP	2.08
logP	3.5539
PSA	111.02
MR	144.582
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	128.36912
PM7_Total_Energy_ev	-5163.51648
PM7_Electronic_Energy_ev	-50816.74222
PM7_Dipole_Debye	1.99498
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.002
PM7_LUMO_Energy_ev	-0.103
PM7_COSMO_Area_square_ang	444.63
PM7_COSMO_Volue_cubic_ang	569.9
PM7_Electron_Affinity_ev	0.103
PM7_Ionization_Energy_ev	8.002
PM7_Energy_Gap_ev	7.899
PM7_Global_Hardness_ev	3.9495
PM7_Global_Softness_ev	0.253196607165464
PM7_Chemical_Potential_ev	-4.0525
PM7_Electronigativity_ev	4.0525
PM7_Back_Donation_Energy_ev	-0.987375
PM7_Electrophilicity_ev	2.0790930814027093
OPENEYE_Name	~{N}4-[2-(1~{H}-indol-3-yl)ethyl]-~{N}2-[2-(4-phenylpiperazin-1-yl)ethyl]-1,3,5-triazine-2,4,6-triamine
SMILES	c1ccc(cc1)N2CCN(CC2)CCNc3nc(nc(n3)NCCc4c[nH]c5c4cccc5)N
Canonical_SMILES	Nc1nc(NCCN2CCN(CC2)c2ccccc2)nc(n1)NCCc1c[nH]c2c1cccc2
InChI	1/C25H31N9/c26-23-30-24(27-11-10-19-18-29-22-9-5-4-8-21(19)22)32-25(31-23)28-12-13-33-14-16-34(17-15-33)20-6-2-1-3-7-20/h1-9,18,29H,10-17H2,(H4,26,27,28,30,31,32)/f/h27-28H,26H2
InChI_3D	1S/C25H31N9/c26-23-30-24(27-11-10-19-18-29-22-9-5-4-8-21(19)22)32-25(31-23)28-12-13-33-14-16-34(17-15-33)20-6-2-1-3-7-20/h1-9,18,29H,10-17H2,(H4,26,27,28,30,31,32)
AuxInfo	1/1/N:1,4,5,2,3,8,9,6,7,22,24,25,23,20,21,18,19,10,12,14,11,13,15,16,17,32,33,34,29,26,27,28,31,30/E:(2,3)(6,7)(14,15)(16,17)/F:m/E:m/rA:65nCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNNHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;d1;s1;s2;s3;s4;d5;;d6;d10s11;d7s11;d8s9;;;;;;s18;s19;s12;;s22;s23;d15s16;s15d17;d16s17;s10s13;s14s18s19;s20s21s23;s15;s16s24;s17s25;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;s29;s32;s32;s33;s34;/rC:14.7662,-3.7374,0;;0,1.0058,0;14.4572,-2.7863,0;14.1014,-4.4844,0;.868,-.4978,0;.868,1.5138,0;13.4733,-2.5801,0;13.1175,-4.2783,0;3.2858,.5023,0;1.736,-.0012,0;2.6938,-.3125,0;1.736,1.0058,0;12.7985,-3.3251,0;5.8883,-4.5347,0;4.5988,-3.3737,0;6.2491,-2.8376,0;11.5106,-2.169,0;11.1549,-3.8669,0;10.5269,-1.9629,0;10.1711,-3.6608,0;3.0028,-1.2636,0;8.8736,-2.5027,0;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;11.8198,-3.12,0;9.8523,-2.7078,0;6.1945,-5.4867,0;3.6207,-3.1657,0;6.9161,-2.0926,0;15.2556,-3.8399,0;-.4327,-.2506,0;-.4337,1.2545,0;14.7912,-2.4142,0;14.258,-4.9593,0;.8677,-.9978,0;.868,2.0138,0;13.3189,-2.1046,0;12.7852,-4.6518,0;3.7858,.5023,0;12.0057,-2.0989,0;11.5271,-1.6693,0;10.9694,-4.3312,0;11.5802,-4.1299,0;10.7138,-1.4991,0;10.1031,-1.6975,0;9.6765,-3.7337,0;10.1561,-4.1606,0;2.5272,-1.4181,0;3.4783,-1.1091,0;8.771,-2.9921,0;8.9761,-2.0133,0;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	CHEMBL5199820_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199820_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199820_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199820_p0.sdf