CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5189520 (2531609)

Formula C₂₂H₂₅N₇O₂

MW 419.49

InChIKey XNPKKTJJUINFAT-GQYRCTTQNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 56

Number_Heavy_Atoms 31

Number_Rings 4

Number_Bonds 59

Rotat_Bonds 10

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 9

HB_Donor 4

HB_Acceptor 3

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 9

Lipinski_Violations 0

XLogP3 0

XLogP 2.48

logP 3.8164

PSA 123

MR 121.306

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 41.20025

PM7_Total_Energy_ev -4931.86361

PM7_Electronic_Energy_ev -45705.86035

PM7_Dipole_Debye 1.96759

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.017

PM7_LUMO_Energy_ev 0.103

PM7_COSMO_Area_square_ang 395.31

PM7_COSMO_Volue_cubic_ang 506.1

PM7_Electron_Affinity_ev -0.103

PM7_Ionization_Energy_ev 8.017

PM7_Energy_Gap_ev 8.12

PM7_Global_Hardness_ev 4.06

PM7_Global_Softness_ev 0.24630541871921183

PM7_Chemical_Potential_ev -3.957

PM7_Electronigativity_ev 3.957

PM7_Back_Donation_Energy_ev -1.015

PM7_Electrophilicity_ev 1.928306527093596

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

SMILES c1ccc2c(c1)c(c[nH]2)CCNc3nc(nc(n3)NCCOc4ccccc4OC)N

Canonical_SMILES COc1ccccc1OCCNc1nc(NCCc2c[nH]c3c2cccc3)nc(n1)N

InChI 1/C22H25N7O2/c1-30-18-8-4-5-9-19(18)31-13-12-25-22-28-20(23)27-21(29-22)24-11-10-15-14-26-17-7-3-2-6-16(15)17/h2-9,14,26H,10-13H2,1H3,(H4,23,24,25,27,28,29)/f/h24-25H,23H2

InChI_3D 1S/C22H25N7O2/c1-30-18-8-4-5-9-19(18)31-13-12-25-22-28-20(23)27-21(29-22)24-11-10-15-14-26-17-7-3-2-6-16(15)17/h2-9,14,26H,10-13H2,1H3,(H4,23,24,25,27,28,29)

AuxInfo 1/1/N:18,1,2,3,4,5,6,7,8,19,20,21,22,9,11,10,12,13,14,15,16,17,27,28,29,26,23,24,25,30,31/F:m/rA:56nCCCCCCCCCCCCCCCCCCCCCCNNNNNNNOOHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;d3;s1;s2;s3;s4;;d5;d9s10;d6s10;d7;d8s13;;;;;s11;s19;;s21;d15s16;s15d17;d16s17;s9s12;s15;s16s20;s17s21;s13s18;s14s22;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;/rC:;0,1.0058,0;10.0487,-8.9851,0;9.0705,-8.777,0;.868,-.4978,0;.868,1.5138,0;10.7222,-8.2459,0;8.7628,-7.8201,0;3.2858,.5023,0;1.736,-.0012,0;2.6938,-.3125,0;1.736,1.0058,0;10.4145,-7.2889,0;9.4332,-7.0712,0;6.2491,-2.8376,0;4.5988,-3.3737,0;5.8883,-4.5347,0;10.7846,-5.5969,0;3.0028,-1.2636,0;3.3117,-2.2146,0;7.172,-5.6975,0;8.1495,-5.9084,0;5.2659,-2.6286,0;6.5653,-3.7918,0;4.9051,-4.3257,0;2.6938,1.3169,0;6.9161,-2.0926,0;3.6207,-3.1657,0;6.1945,-5.4867,0;11.088,-6.5498,0;9.127,-6.1192,0;-.4327,-.2506,0;-.4337,1.2545,0;10.2018,-9.4611,0;8.7354,-9.1481,0;.8677,-.9978,0;.868,2.0138,0;11.2108,-8.352,0;8.2737,-7.7161,0;3.7858,.5023,0;10.3082,-5.7486,0;11.2611,-5.4452,0;10.633,-5.1205,0;3.4783,-1.1091,0;2.5272,-1.4181,0;2.8362,-2.3691,0;3.7873,-2.0602,0;7.0665,-6.1863,0;7.2774,-5.2088,0;8.2549,-5.4196,0;8.0441,-6.3971,0;2.8483,1.7924,0;6.7602,-1.6175,0;7.4054,-2.1951,0;3.2861,-3.5373,0;5.8588,-5.8573,0;

Duplicates CHEMBL5189520

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189500-0005189749/CHEMBL5189520.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189500-0005189749/CHEMBL5189520.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189500-0005189749/CHEMBL5189520.sdf

Formula	C₂₂H₂₅N₇O₂
MW	419.49
InChIKey	XNPKKTJJUINFAT-GQYRCTTQNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	56
Number_Heavy_Atoms	31
Number_Rings	4
Number_Bonds	59
Rotat_Bonds	10
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	9
HB_Donor	4
HB_Acceptor	3
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	9
Lipinski_Violations	0
XLogP3	0
XLogP	2.48
logP	3.8164
PSA	123
MR	121.306
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	41.20025
PM7_Total_Energy_ev	-4931.86361
PM7_Electronic_Energy_ev	-45705.86035
PM7_Dipole_Debye	1.96759
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.017
PM7_LUMO_Energy_ev	0.103
PM7_COSMO_Area_square_ang	395.31
PM7_COSMO_Volue_cubic_ang	506.1
PM7_Electron_Affinity_ev	-0.103
PM7_Ionization_Energy_ev	8.017
PM7_Energy_Gap_ev	8.12
PM7_Global_Hardness_ev	4.06
PM7_Global_Softness_ev	0.24630541871921183
PM7_Chemical_Potential_ev	-3.957
PM7_Electronigativity_ev	3.957
PM7_Back_Donation_Energy_ev	-1.015
PM7_Electrophilicity_ev	1.928306527093596
OPENEYE_Name	~{N}4-[2-(1~{H}-indol-3-yl)ethyl]-~{N}2-[2-(2-methoxyphenoxy)ethyl]-1,3,5-triazine-2,4,6-triamine
SMILES	c1ccc2c(c1)c(c[nH]2)CCNc3nc(nc(n3)NCCOc4ccccc4OC)N
Canonical_SMILES	COc1ccccc1OCCNc1nc(NCCc2c[nH]c3c2cccc3)nc(n1)N
InChI	1/C22H25N7O2/c1-30-18-8-4-5-9-19(18)31-13-12-25-22-28-20(23)27-21(29-22)24-11-10-15-14-26-17-7-3-2-6-16(15)17/h2-9,14,26H,10-13H2,1H3,(H4,23,24,25,27,28,29)/f/h24-25H,23H2
InChI_3D	1S/C22H25N7O2/c1-30-18-8-4-5-9-19(18)31-13-12-25-22-28-20(23)27-21(29-22)24-11-10-15-14-26-17-7-3-2-6-16(15)17/h2-9,14,26H,10-13H2,1H3,(H4,23,24,25,27,28,29)
AuxInfo	1/1/N:18,1,2,3,4,5,6,7,8,19,20,21,22,9,11,10,12,13,14,15,16,17,27,28,29,26,23,24,25,30,31/F:m/rA:56nCCCCCCCCCCCCCCCCCCCCCCNNNNNNNOOHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;d3;s1;s2;s3;s4;;d5;d9s10;d6s10;d7;d8s13;;;;;s11;s19;;s21;d15s16;s15d17;d16s17;s9s12;s15;s16s20;s17s21;s13s18;s14s22;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;/rC:;0,1.0058,0;10.0487,-8.9851,0;9.0705,-8.777,0;.868,-.4978,0;.868,1.5138,0;10.7222,-8.2459,0;8.7628,-7.8201,0;3.2858,.5023,0;1.736,-.0012,0;2.6938,-.3125,0;1.736,1.0058,0;10.4145,-7.2889,0;9.4332,-7.0712,0;6.2491,-2.8376,0;4.5988,-3.3737,0;5.8883,-4.5347,0;10.7846,-5.5969,0;3.0028,-1.2636,0;3.3117,-2.2146,0;7.172,-5.6975,0;8.1495,-5.9084,0;5.2659,-2.6286,0;6.5653,-3.7918,0;4.9051,-4.3257,0;2.6938,1.3169,0;6.9161,-2.0926,0;3.6207,-3.1657,0;6.1945,-5.4867,0;11.088,-6.5498,0;9.127,-6.1192,0;-.4327,-.2506,0;-.4337,1.2545,0;10.2018,-9.4611,0;8.7354,-9.1481,0;.8677,-.9978,0;.868,2.0138,0;11.2108,-8.352,0;8.2737,-7.7161,0;3.7858,.5023,0;10.3082,-5.7486,0;11.2611,-5.4452,0;10.633,-5.1205,0;3.4783,-1.1091,0;2.5272,-1.4181,0;2.8362,-2.3691,0;3.7873,-2.0602,0;7.0665,-6.1863,0;7.2774,-5.2088,0;8.2549,-5.4196,0;8.0441,-6.3971,0;2.8483,1.7924,0;6.7602,-1.6175,0;7.4054,-2.1951,0;3.2861,-3.5373,0;5.8588,-5.8573,0;
Duplicates	CHEMBL5189520
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189500-0005189749/CHEMBL5189520.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189500-0005189749/CHEMBL5189520.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189500-0005189749/CHEMBL5189520.sdf