CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL111971 (13090)

Formula C₁₈H₂₄N₆O₂

MW 356.43

InChIKey QGEPZWHTTXFKLM-NPVYFSBINA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 50

Number_Heavy_Atoms 26

Number_Rings 3

Number_Bonds 52

Rotat_Bonds 10

Unbranched_Chain 5

Chiral_Centers 0

ONatoms 8

HB_Donor 4

HB_Acceptor 5

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 1.85

logP 2.6652

PSA 108.12

MR 102.096

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -9.45651

PM7_Total_Energy_ev -4242.18981

PM7_Electronic_Energy_ev -33130.31495

PM7_Dipole_Debye 1.30972

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.206

PM7_LUMO_Energy_ev -0.204

PM7_COSMO_Area_square_ang 398.83

PM7_COSMO_Volue_cubic_ang 436.23

PM7_Electron_Affinity_ev 0.204

PM7_Ionization_Energy_ev 8.206

PM7_Energy_Gap_ev 8.002

PM7_Global_Hardness_ev 4.001

PM7_Global_Softness_ev 0.24993751562109473

PM7_Chemical_Potential_ev -4.205

PM7_Electronigativity_ev 4.205

PM7_Back_Donation_Energy_ev -1.00025

PM7_Electrophilicity_ev 2.209700699825044

OPENEYE_Name 4-[[[2-(3-hydroxypropylamino)-9-isopropyl-purin-6-yl]amino]methyl]phenol

SMILES c1cc(ccc1CNc2c3c(nc(n2)NCCCO)n(cn3)C(C)C)O

Canonical_SMILES OCCCNc1nc(NCc2ccc(cc2)O)c2c(n1)n(cn2)C(C)C

InChI 1/C18H24N6O2/c1-12(2)24-11-21-15-16(20-10-13-4-6-14(26)7-5-13)22-18(23-17(15)24)19-8-3-9-25/h4-7,11-12,25-26H,3,8-10H2,1-2H3,(H2,19,20,22,23)/f/h19-20H

InChI_3D 1S/C18H24N6O2/c1-12(2)24-11-21-15-16(20-10-13-4-6-14(26)7-5-13)22-18(23-17(15)24)19-8-3-9-25/h4-7,11-12,25-26H,3,8-10H2,1-2H3,(H2,19,20,22,23)

AuxInfo 1/1/N:12,13,15,1,2,3,4,16,17,14,5,18,6,8,7,10,9,11,24,23,19,21,20,22,26,25/E:(1,2)(4,5)(6,7)/F:m/E:m/rA:50nCCCCCCCCCCCCCCCCCCNNNNNNOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;s1d2;;s3d4;d7;s7;;;;s6;;s15;s15;s12s13;d5s7;s9d11;d10s11;s5s9s18;s10s14;s11s16;s8;s17;s1;s2;s3;s4;s5;s12;s12;s12;s13;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s23;s24;s25;s26;/rC:-2.5966,1.4975,0;-1.7291,3,0;-3.4672,2.0001,0;-2.5997,3.5026,0;2.4178,-1.0115,0;-1.7321,2,0;.868,-.5079,0;-3.4731,3.0052,0;.868,-1.515,0;;-.868,-1.5137,0;1.4154,-3.7996,0;3.3176,-3.1817,0;-.866,1.5,0;-1.7305,-4.0149,0;-1.7319,-3.0149,0;-1.7291,-5.0149,0;2.3665,-3.4907,0;1.8258,-.1969,0;0,-2.0116,0;-.868,-.5079,0;1.8258,-1.8263,0;0,1,0;-1.7333,-2.0149,0;-4.3391,3.5052,0;-1.7277,-6.0149,0;-2.5959,.9975,0;-1.2958,3.2494,0;-3.8995,1.7488,0;-2.5982,4.0026,0;2.9178,-1.0115,0;1.5699,-4.2752,0;.9399,-3.9541,0;1.2609,-3.3241,0;3.1631,-2.7062,0;3.4721,-3.6572,0;3.7931,-3.0272,0;-.616,1.933,0;-1.116,1.067,0;-1.2305,-4.0142,0;-2.2305,-4.0156,0;-2.2319,-3.0156,0;-1.2319,-3.0142,0;-1.2291,-5.0142,0;-2.2291,-5.0156,0;2.521,-3.9662,0;.433,1.25,0;-2.1667,-1.7655,0;-4.7721,3.2552,0;-1.2944,-6.2643,0;

Duplicates CHEMBL111971

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111750-0000111999/CHEMBL111971.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111750-0000111999/CHEMBL111971.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111750-0000111999/CHEMBL111971.sdf

Formula	C₁₈H₂₄N₆O₂
MW	356.43
InChIKey	QGEPZWHTTXFKLM-NPVYFSBINA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	50
Number_Heavy_Atoms	26
Number_Rings	3
Number_Bonds	52
Rotat_Bonds	10
Unbranched_Chain	5
Chiral_Centers	0
ONatoms	8
HB_Donor	4
HB_Acceptor	5
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	1.85
logP	2.6652
PSA	108.12
MR	102.096
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-9.45651
PM7_Total_Energy_ev	-4242.18981
PM7_Electronic_Energy_ev	-33130.31495
PM7_Dipole_Debye	1.30972
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.206
PM7_LUMO_Energy_ev	-0.204
PM7_COSMO_Area_square_ang	398.83
PM7_COSMO_Volue_cubic_ang	436.23
PM7_Electron_Affinity_ev	0.204
PM7_Ionization_Energy_ev	8.206
PM7_Energy_Gap_ev	8.002
PM7_Global_Hardness_ev	4.001
PM7_Global_Softness_ev	0.24993751562109473
PM7_Chemical_Potential_ev	-4.205
PM7_Electronigativity_ev	4.205
PM7_Back_Donation_Energy_ev	-1.00025
PM7_Electrophilicity_ev	2.209700699825044
OPENEYE_Name	4-[[[2-(3-hydroxypropylamino)-9-isopropyl-purin-6-yl]amino]methyl]phenol
SMILES	c1cc(ccc1CNc2c3c(nc(n2)NCCCO)n(cn3)C(C)C)O
Canonical_SMILES	OCCCNc1nc(NCc2ccc(cc2)O)c2c(n1)n(cn2)C(C)C
InChI	1/C18H24N6O2/c1-12(2)24-11-21-15-16(20-10-13-4-6-14(26)7-5-13)22-18(23-17(15)24)19-8-3-9-25/h4-7,11-12,25-26H,3,8-10H2,1-2H3,(H2,19,20,22,23)/f/h19-20H
InChI_3D	1S/C18H24N6O2/c1-12(2)24-11-21-15-16(20-10-13-4-6-14(26)7-5-13)22-18(23-17(15)24)19-8-3-9-25/h4-7,11-12,25-26H,3,8-10H2,1-2H3,(H2,19,20,22,23)
AuxInfo	1/1/N:12,13,15,1,2,3,4,16,17,14,5,18,6,8,7,10,9,11,24,23,19,21,20,22,26,25/E:(1,2)(4,5)(6,7)/F:m/E:m/rA:50nCCCCCCCCCCCCCCCCCCNNNNNNOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;s1d2;;s3d4;d7;s7;;;;s6;;s15;s15;s12s13;d5s7;s9d11;d10s11;s5s9s18;s10s14;s11s16;s8;s17;s1;s2;s3;s4;s5;s12;s12;s12;s13;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s23;s24;s25;s26;/rC:-2.5966,1.4975,0;-1.7291,3,0;-3.4672,2.0001,0;-2.5997,3.5026,0;2.4178,-1.0115,0;-1.7321,2,0;.868,-.5079,0;-3.4731,3.0052,0;.868,-1.515,0;;-.868,-1.5137,0;1.4154,-3.7996,0;3.3176,-3.1817,0;-.866,1.5,0;-1.7305,-4.0149,0;-1.7319,-3.0149,0;-1.7291,-5.0149,0;2.3665,-3.4907,0;1.8258,-.1969,0;0,-2.0116,0;-.868,-.5079,0;1.8258,-1.8263,0;0,1,0;-1.7333,-2.0149,0;-4.3391,3.5052,0;-1.7277,-6.0149,0;-2.5959,.9975,0;-1.2958,3.2494,0;-3.8995,1.7488,0;-2.5982,4.0026,0;2.9178,-1.0115,0;1.5699,-4.2752,0;.9399,-3.9541,0;1.2609,-3.3241,0;3.1631,-2.7062,0;3.4721,-3.6572,0;3.7931,-3.0272,0;-.616,1.933,0;-1.116,1.067,0;-1.2305,-4.0142,0;-2.2305,-4.0156,0;-2.2319,-3.0156,0;-1.2319,-3.0142,0;-1.2291,-5.0142,0;-2.2291,-5.0156,0;2.521,-3.9662,0;.433,1.25,0;-2.1667,-1.7655,0;-4.7721,3.2552,0;-1.2944,-6.2643,0;
Duplicates	CHEMBL111971
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111750-0000111999/CHEMBL111971.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111750-0000111999/CHEMBL111971.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111750-0000111999/CHEMBL111971.sdf