CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5199820_p7 (2542817)

Formula C₂₅H₃₂N₉

MW 458.59

InChIKey URSQASKSKBUBLK-LNCPJNBINA-O

Entry_Date 2023-10-01

Net_Charge 1

Number_Atoms 66

Number_Heavy_Atoms 34

Number_Rings 5

Number_Bonds 70

Rotat_Bonds 9

Unbranched_Chain 3

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 2.08

logP 3.7681

PSA 112.22

MR 145.544

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 265.08886

PM7_Total_Energy_ev -5170.85098

PM7_Electronic_Energy_ev -51844.29632

PM7_Dipole_Debye 9.93753

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.67

PM7_LUMO_Energy_ev -3.628

PM7_COSMO_Area_square_ang 436.76

PM7_COSMO_Volue_cubic_ang 571.17

PM7_Electron_Affinity_ev 3.628

PM7_Ionization_Energy_ev 10.67

PM7_Energy_Gap_ev 7.042

PM7_Global_Hardness_ev 3.521

PM7_Global_Softness_ev 0.28401022436807727

PM7_Chemical_Potential_ev -7.149

PM7_Electronigativity_ev 7.149

PM7_Back_Donation_Energy_ev -0.88025

PM7_Electrophilicity_ev 7.257625816529395

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

SMILES c1ccc(cc1)N2CC[NH+](CC2)CCNc3nc(nc(n3)NCCc4c[nH]c5c4cccc5)N

Canonical_SMILES Nc1nc(NCC[NH+]2CCN(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)/p+1/fC25H32N9/h27-28,33H,26H2/q+1

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)/p+1

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:66nCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNN+NNNHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s31;/rC:15.0079,-.4832,0;;0,1.0058,0;14.1588,.0451,0;14.9807,-1.4828,0;.868,-.4978,0;.868,1.5138,0;13.2735,-.4311,0;14.0954,-1.959,0;3.2858,.5023,0;1.736,-.0012,0;2.6938,-.3125,0;1.736,1.0058,0;13.2374,-1.4356,0;5.8883,-4.5347,0;4.5988,-3.3737,0;6.2491,-2.8376,0;11.5076,-1.3811,0;12.3294,-2.9089,0;10.6224,-1.8573,0;11.4442,-3.3851,0;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;12.3567,-1.9093,0;10.5864,-2.8616,0;6.1945,-5.4867,0;3.6207,-3.1657,0;6.9161,-2.0926,0;15.4482,-.2463,0;-.4327,-.2506,0;-.4337,1.2545,0;14.1745,.5449,0;15.4064,-1.7451,0;.8677,-.9978,0;.868,2.0138,0;12.849,-.1669,0;14.0819,-2.4589,0;3.7858,.5023,0;11.841,-1.0086,0;11.1982,-.9883,0;12.4866,-3.3835,0;12.824,-2.836,0;10.4665,-1.3822,0;10.1273,-1.9273,0;11.1129,-3.7595,0;11.7547,-3.777,0;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;10.4022,-3.3264,0;

Duplicates CHEMBL5199820_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199820_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199820_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199820_p7.sdf

Formula	C₂₅H₃₂N₉
MW	458.59
InChIKey	URSQASKSKBUBLK-LNCPJNBINA-O
Entry_Date	2023-10-01
Net_Charge	1
Number_Atoms	66
Number_Heavy_Atoms	34
Number_Rings	5
Number_Bonds	70
Rotat_Bonds	9
Unbranched_Chain	3
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	2.08
logP	3.7681
PSA	112.22
MR	145.544
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	265.08886
PM7_Total_Energy_ev	-5170.85098
PM7_Electronic_Energy_ev	-51844.29632
PM7_Dipole_Debye	9.93753
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.67
PM7_LUMO_Energy_ev	-3.628
PM7_COSMO_Area_square_ang	436.76
PM7_COSMO_Volue_cubic_ang	571.17
PM7_Electron_Affinity_ev	3.628
PM7_Ionization_Energy_ev	10.67
PM7_Energy_Gap_ev	7.042
PM7_Global_Hardness_ev	3.521
PM7_Global_Softness_ev	0.28401022436807727
PM7_Chemical_Potential_ev	-7.149
PM7_Electronigativity_ev	7.149
PM7_Back_Donation_Energy_ev	-0.88025
PM7_Electrophilicity_ev	7.257625816529395
OPENEYE_Name	~{N}4-[2-(1~{H}-indol-3-yl)ethyl]-~{N}2-[2-(4-phenylpiperazin-1-ium-1-yl)ethyl]-1,3,5-triazine-2,4,6-triamine
SMILES	c1ccc(cc1)N2CC[NH+](CC2)CCNc3nc(nc(n3)NCCc4c[nH]c5c4cccc5)N
Canonical_SMILES	Nc1nc(NCC[NH+]2CCN(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)/p+1/fC25H32N9/h27-28,33H,26H2/q+1
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)/p+1
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:66nCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNN+NNNHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s31;/rC:15.0079,-.4832,0;;0,1.0058,0;14.1588,.0451,0;14.9807,-1.4828,0;.868,-.4978,0;.868,1.5138,0;13.2735,-.4311,0;14.0954,-1.959,0;3.2858,.5023,0;1.736,-.0012,0;2.6938,-.3125,0;1.736,1.0058,0;13.2374,-1.4356,0;5.8883,-4.5347,0;4.5988,-3.3737,0;6.2491,-2.8376,0;11.5076,-1.3811,0;12.3294,-2.9089,0;10.6224,-1.8573,0;11.4442,-3.3851,0;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;12.3567,-1.9093,0;10.5864,-2.8616,0;6.1945,-5.4867,0;3.6207,-3.1657,0;6.9161,-2.0926,0;15.4482,-.2463,0;-.4327,-.2506,0;-.4337,1.2545,0;14.1745,.5449,0;15.4064,-1.7451,0;.8677,-.9978,0;.868,2.0138,0;12.849,-.1669,0;14.0819,-2.4589,0;3.7858,.5023,0;11.841,-1.0086,0;11.1982,-.9883,0;12.4866,-3.3835,0;12.824,-2.836,0;10.4665,-1.3822,0;10.1273,-1.9273,0;11.1129,-3.7595,0;11.7547,-3.777,0;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;10.4022,-3.3264,0;
Duplicates	CHEMBL5199820_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199820_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199820_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199820_p7.sdf