CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5190020 (2532184)

Formula C₂₂H₂₆N₈O

MW 418.5

InChIKey CSDBSZTUUSMSCP-OLRSVKRENA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 57

Number_Heavy_Atoms 31

Number_Rings 4

Number_Bonds 60

Rotat_Bonds 10

Unbranched_Chain 4

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 2.13

logP 3.9225

PSA 125.8

MR 124.119

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 72.17919

PM7_Total_Energy_ev -4836.80005

PM7_Electronic_Energy_ev -45500.14334

PM7_Dipole_Debye 2.44954

PM7_Point_Group C1

PM7_HOMO_Energy_ev -7.705

PM7_LUMO_Energy_ev -0.017

PM7_COSMO_Area_square_ang 399.32

PM7_COSMO_Volue_cubic_ang 509.98

PM7_Electron_Affinity_ev 0.017

PM7_Ionization_Energy_ev 7.705

PM7_Energy_Gap_ev 7.688

PM7_Global_Hardness_ev 3.844

PM7_Global_Softness_ev 0.2601456815816857

PM7_Chemical_Potential_ev -3.861

PM7_Electronigativity_ev 3.861

PM7_Back_Donation_Energy_ev -0.961

PM7_Electrophilicity_ev 1.9390375910509885

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

SMILES c1ccc2c(c1)c(c[nH]2)CCNc3nc(nc(n3)NCCNc4ccccc4OC)N

Canonical_SMILES COc1ccccc1NCCNc1nc(NCCc2c[nH]c3c2cccc3)nc(n1)N

InChI 1/C22H26N8O/c1-31-19-9-5-4-8-18(19)24-12-13-26-22-29-20(23)28-21(30-22)25-11-10-15-14-27-17-7-3-2-6-16(15)17/h2-9,14,24,27H,10-13H2,1H3,(H4,23,25,26,28,29,30)/f/h25-26H,23H2

InChI_3D 1S/C22H26N8O/c1-31-19-9-5-4-8-18(19)24-12-13-26-22-29-20(23)28-21(30-22)25-11-10-15-14-27-17-7-3-2-6-16(15)17/h2-9,14,24,27H,10-13H2,1H3,(H4,23,25,26,28,29,30)

AuxInfo 1/1/N:18,1,2,3,4,5,6,7,8,19,20,21,22,9,11,10,12,13,14,15,16,17,27,28,29,30,26,23,24,25,31/F:m/rA:57nCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;d3;s1;s2;s3;s4;;d5;d9s10;d6s10;d7;d8s13;;;;;s11;s19;;s21;d15s16;s15d17;d16s17;s9s12;s15;s13s21;s16s20;s17s22;s14s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s18;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s26;s27;s27;s28;s29;s30;/rC:;0,1.0058,0;12.1695,-1.4267,0;11.8633,-.4747,0;.868,-.4978,0;.868,1.5138,0;11.5025,-2.1717,0;10.8801,-.2656,0;3.2858,.5023,0;1.736,-.0012,0;2.6938,-.3125,0;1.736,1.0058,0;10.5193,-1.9627,0;10.2031,-1.0086,0;5.8883,-4.5347,0;4.5988,-3.3737,0;6.2491,-2.8376,0;8.916,.1505,0;3.0028,-1.2636,0;3.3117,-2.2146,0;8.8736,-2.5027,0;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;6.1945,-5.4867,0;9.8523,-2.7078,0;3.6207,-3.1657,0;6.9161,-2.0926,0;9.225,-.8006,0;-.4327,-.2506,0;-.4337,1.2545,0;12.6586,-1.5306,0;12.1984,-.1036,0;.8677,-.9978,0;.868,2.0138,0;11.6577,-2.647,0;10.727,.2104,0;3.7858,.5023,0;9.3915,.3049,0;8.4404,-.004,0;8.7615,.626,0;2.5272,-1.4181,0;3.4783,-1.1091,0;2.8362,-2.3691,0;3.7873,-2.0602,0;8.771,-2.9921,0;8.9761,-2.0133,0;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;10.0082,-3.1829,0;3.2861,-3.5373,0;6.7602,-1.6175,0;

Duplicates CHEMBL5190020

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190000-0005190249/CHEMBL5190020.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190000-0005190249/CHEMBL5190020.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190000-0005190249/CHEMBL5190020.sdf

Formula	C₂₂H₂₆N₈O
MW	418.5
InChIKey	CSDBSZTUUSMSCP-OLRSVKRENA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	57
Number_Heavy_Atoms	31
Number_Rings	4
Number_Bonds	60
Rotat_Bonds	10
Unbranched_Chain	4
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	2.13
logP	3.9225
PSA	125.8
MR	124.119
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	72.17919
PM7_Total_Energy_ev	-4836.80005
PM7_Electronic_Energy_ev	-45500.14334
PM7_Dipole_Debye	2.44954
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-7.705
PM7_LUMO_Energy_ev	-0.017
PM7_COSMO_Area_square_ang	399.32
PM7_COSMO_Volue_cubic_ang	509.98
PM7_Electron_Affinity_ev	0.017
PM7_Ionization_Energy_ev	7.705
PM7_Energy_Gap_ev	7.688
PM7_Global_Hardness_ev	3.844
PM7_Global_Softness_ev	0.2601456815816857
PM7_Chemical_Potential_ev	-3.861
PM7_Electronigativity_ev	3.861
PM7_Back_Donation_Energy_ev	-0.961
PM7_Electrophilicity_ev	1.9390375910509885
OPENEYE_Name	~{N}4-[2-(1~{H}-indol-3-yl)ethyl]-~{N}2-[2-(2-methoxyanilino)ethyl]-1,3,5-triazine-2,4,6-triamine
SMILES	c1ccc2c(c1)c(c[nH]2)CCNc3nc(nc(n3)NCCNc4ccccc4OC)N
Canonical_SMILES	COc1ccccc1NCCNc1nc(NCCc2c[nH]c3c2cccc3)nc(n1)N
InChI	1/C22H26N8O/c1-31-19-9-5-4-8-18(19)24-12-13-26-22-29-20(23)28-21(30-22)25-11-10-15-14-27-17-7-3-2-6-16(15)17/h2-9,14,24,27H,10-13H2,1H3,(H4,23,25,26,28,29,30)/f/h25-26H,23H2
InChI_3D	1S/C22H26N8O/c1-31-19-9-5-4-8-18(19)24-12-13-26-22-29-20(23)28-21(30-22)25-11-10-15-14-27-17-7-3-2-6-16(15)17/h2-9,14,24,27H,10-13H2,1H3,(H4,23,25,26,28,29,30)
AuxInfo	1/1/N:18,1,2,3,4,5,6,7,8,19,20,21,22,9,11,10,12,13,14,15,16,17,27,28,29,30,26,23,24,25,31/F:m/rA:57nCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;d3;s1;s2;s3;s4;;d5;d9s10;d6s10;d7;d8s13;;;;;s11;s19;;s21;d15s16;s15d17;d16s17;s9s12;s15;s13s21;s16s20;s17s22;s14s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s18;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s26;s27;s27;s28;s29;s30;/rC:;0,1.0058,0;12.1695,-1.4267,0;11.8633,-.4747,0;.868,-.4978,0;.868,1.5138,0;11.5025,-2.1717,0;10.8801,-.2656,0;3.2858,.5023,0;1.736,-.0012,0;2.6938,-.3125,0;1.736,1.0058,0;10.5193,-1.9627,0;10.2031,-1.0086,0;5.8883,-4.5347,0;4.5988,-3.3737,0;6.2491,-2.8376,0;8.916,.1505,0;3.0028,-1.2636,0;3.3117,-2.2146,0;8.8736,-2.5027,0;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;6.1945,-5.4867,0;9.8523,-2.7078,0;3.6207,-3.1657,0;6.9161,-2.0926,0;9.225,-.8006,0;-.4327,-.2506,0;-.4337,1.2545,0;12.6586,-1.5306,0;12.1984,-.1036,0;.8677,-.9978,0;.868,2.0138,0;11.6577,-2.647,0;10.727,.2104,0;3.7858,.5023,0;9.3915,.3049,0;8.4404,-.004,0;8.7615,.626,0;2.5272,-1.4181,0;3.4783,-1.1091,0;2.8362,-2.3691,0;3.7873,-2.0602,0;8.771,-2.9921,0;8.9761,-2.0133,0;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;10.0082,-3.1829,0;3.2861,-3.5373,0;6.7602,-1.6175,0;
Duplicates	CHEMBL5190020
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190000-0005190249/CHEMBL5190020.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190000-0005190249/CHEMBL5190020.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190000-0005190249/CHEMBL5190020.sdf