CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5186196_s0_t0 (2528024)

Formula C₂₆H₂₄N₄O₃

MW 440.5

InChIKey XTQQMPSLRALZIW-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 58

Number_Heavy_Atoms 33

Number_Rings 5

Number_Bonds 62

Rotat_Bonds 7

Unbranched_Chain 3

Chiral_Centers 1

ONatoms 7

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 3.33

logP 4.7773

PSA 93.03

MR 128.073

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 14.21503

PM7_Total_Energy_ev -5145.9087

PM7_Electronic_Energy_ev -48597.22536

PM7_Dipole_Debye 6.35187

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.538

PM7_LUMO_Energy_ev -0.462

PM7_COSMO_Area_square_ang 414.59

PM7_COSMO_Volue_cubic_ang 526.71

PM7_Electron_Affinity_ev 0.462

PM7_Ionization_Energy_ev 8.538

PM7_Energy_Gap_ev 8.076

PM7_Global_Hardness_ev 4.038

PM7_Global_Softness_ev 0.24764735017335315

PM7_Chemical_Potential_ev -4.5

PM7_Electronigativity_ev 4.5

PM7_Back_Donation_Energy_ev -1.0095

PM7_Electrophilicity_ev 2.5074294205052006

OPENEYE_Name [(9~{R})-1-(9-allylpurin-9-ium-1-id-6-yl)-5-hydroxy-8-methyl-9,10-dihydrophenanthren-9-yl]methyl acetate

SMILES c1cc-2c(c(c1)c3c-4nc[n+](c4nc[n-]3)CC=C)CC(c5c2c(ccc5C)O)COC(=O)C

Canonical_SMILES C=CCn1cnc2c1nc[nH]c2c1cccc2c1C[C@@H](COC(=O)C)c1c2c(O)ccc1C

InChI 1/C26H24N4O3/c1-4-10-30-14-29-25-24(27-13-28-26(25)30)19-7-5-6-18-20(19)11-17(12-33-16(3)31)22-15(2)8-9-21(32)23(18)22/h4-9,13-14,17,32H,1,10-12H2,2-3H3

InChI_3D 1S/C26H25N4O3/c1-4-10-30-14-29-25-24(27-13-28-26(25)30)19-7-5-6-18-20(19)11-17(12-33-16(3)31)22-15(2)8-9-21(32)23(18)22/h4-9,13-14,17,32H,1,10-12H2,2-3H3,(H,27,28)/t17-/m0/s1

AuxInfo 1/5/N:18,23,24,19,1,2,3,4,5,25,21,26,13,14,11,20,22,6,8,9,12,10,7,15,16,17,27,28,29,30,31,32,33/rA:57cCCCCCCCCCCCCCCCCCCCCCCCCCCN-NNN+OOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;d4;s2;s6;d3;d6s8;s7;s4d10;s5d7;;;s8;d15;s16;;d18;;s9;s10s21;s11;s20;s19;s22;s13s15;d13s17;d14s16;s14d17s25;d20;s12;s20s26;s1;s2;s3;s4;s5;s13;s14;s18;s18;s19;s21;s21;s22;s23;s23;s23;s24;s24;s24;s25;s25;s26;s26;s32;/rC:.8695,2.5069,0;-.0029,3.0113,0;.871,1.5012,0;-3.4989,4.0153,0;-2.6242,4.5252,0;-.8682,2.5045,0;-1.7432,3.0138,0;0,1,0;-.8668,1.4987,0;-2.6177,2.504,0;-3.4965,3.0008,0;-1.7474,4.0206,0;-.868,-1.5137,0;2.4178,-1.0115,0;;.868,-.5079,0;.868,-1.515,0;1.7746,-4.4716,0;2.4437,-3.7284,0;-4.533,-1.2745,0;-1.7419,.9918,0;-2.6183,1.4907,0;-4.3597,2.4959,0;-5.1787,-.5109,0;2.1348,-2.7774,0;-3.2105,-.156,0;-.868,-.5079,0;0,-2.0116,0;1.8258,-.1969,0;1.8258,-1.8263,0;-4.8714,-2.2155,0;-.8828,4.5231,0;-3.5489,-1.097,0;1.3024,2.7571,0;-.0043,3.5113,0;1.304,1.2512,0;-3.9327,4.2638,0;-2.6257,5.0252,0;-1.3007,-1.7643,0;2.9178,-1.0115,0;1.2855,-4.3676,0;1.9291,-4.9471,0;2.9328,-3.8324,0;-1.4193,.6098,0;-2.0615,.6073,0;-3.1109,1.5768,0;-4.1073,2.0643,0;-4.6122,2.9275,0;-4.7913,2.2434,0;-5.5605,-.8338,0;-4.797,-.1881,0;-5.5016,-.1292,0;1.6592,-2.9319,0;2.6103,-2.6229,0;-3.681,.0132,0;-2.74,-.3252,0;-.8842,5.0231,0;

Duplicates CHEMBL5186196_s0_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186000-0005186249/CHEMBL5186196_s0_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186000-0005186249/CHEMBL5186196_s0_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186000-0005186249/CHEMBL5186196_s0_t0.sdf

Formula	C₂₆H₂₄N₄O₃
MW	440.5
InChIKey	XTQQMPSLRALZIW-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	58
Number_Heavy_Atoms	33
Number_Rings	5
Number_Bonds	62
Rotat_Bonds	7
Unbranched_Chain	3
Chiral_Centers	1
ONatoms	7
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	3.33
logP	4.7773
PSA	93.03
MR	128.073
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	14.21503
PM7_Total_Energy_ev	-5145.9087
PM7_Electronic_Energy_ev	-48597.22536
PM7_Dipole_Debye	6.35187
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.538
PM7_LUMO_Energy_ev	-0.462
PM7_COSMO_Area_square_ang	414.59
PM7_COSMO_Volue_cubic_ang	526.71
PM7_Electron_Affinity_ev	0.462
PM7_Ionization_Energy_ev	8.538
PM7_Energy_Gap_ev	8.076
PM7_Global_Hardness_ev	4.038
PM7_Global_Softness_ev	0.24764735017335315
PM7_Chemical_Potential_ev	-4.5
PM7_Electronigativity_ev	4.5
PM7_Back_Donation_Energy_ev	-1.0095
PM7_Electrophilicity_ev	2.5074294205052006
OPENEYE_Name	[(9~{R})-1-(9-allylpurin-9-ium-1-id-6-yl)-5-hydroxy-8-methyl-9,10-dihydrophenanthren-9-yl]methyl acetate
SMILES	c1cc-2c(c(c1)c3c-4nc[n+](c4nc[n-]3)CC=C)CC(c5c2c(ccc5C)O)COC(=O)C
Canonical_SMILES	C=CCn1cnc2c1nc[nH]c2c1cccc2c1C[C@@H](COC(=O)C)c1c2c(O)ccc1C
InChI	1/C26H24N4O3/c1-4-10-30-14-29-25-24(27-13-28-26(25)30)19-7-5-6-18-20(19)11-17(12-33-16(3)31)22-15(2)8-9-21(32)23(18)22/h4-9,13-14,17,32H,1,10-12H2,2-3H3
InChI_3D	1S/C26H25N4O3/c1-4-10-30-14-29-25-24(27-13-28-26(25)30)19-7-5-6-18-20(19)11-17(12-33-16(3)31)22-15(2)8-9-21(32)23(18)22/h4-9,13-14,17,32H,1,10-12H2,2-3H3,(H,27,28)/t17-/m0/s1
AuxInfo	1/5/N:18,23,24,19,1,2,3,4,5,25,21,26,13,14,11,20,22,6,8,9,12,10,7,15,16,17,27,28,29,30,31,32,33/rA:57cCCCCCCCCCCCCCCCCCCCCCCCCCCN-NNN+OOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;d4;s2;s6;d3;d6s8;s7;s4d10;s5d7;;;s8;d15;s16;;d18;;s9;s10s21;s11;s20;s19;s22;s13s15;d13s17;d14s16;s14d17s25;d20;s12;s20s26;s1;s2;s3;s4;s5;s13;s14;s18;s18;s19;s21;s21;s22;s23;s23;s23;s24;s24;s24;s25;s25;s26;s26;s32;/rC:.8695,2.5069,0;-.0029,3.0113,0;.871,1.5012,0;-3.4989,4.0153,0;-2.6242,4.5252,0;-.8682,2.5045,0;-1.7432,3.0138,0;0,1,0;-.8668,1.4987,0;-2.6177,2.504,0;-3.4965,3.0008,0;-1.7474,4.0206,0;-.868,-1.5137,0;2.4178,-1.0115,0;;.868,-.5079,0;.868,-1.515,0;1.7746,-4.4716,0;2.4437,-3.7284,0;-4.533,-1.2745,0;-1.7419,.9918,0;-2.6183,1.4907,0;-4.3597,2.4959,0;-5.1787,-.5109,0;2.1348,-2.7774,0;-3.2105,-.156,0;-.868,-.5079,0;0,-2.0116,0;1.8258,-.1969,0;1.8258,-1.8263,0;-4.8714,-2.2155,0;-.8828,4.5231,0;-3.5489,-1.097,0;1.3024,2.7571,0;-.0043,3.5113,0;1.304,1.2512,0;-3.9327,4.2638,0;-2.6257,5.0252,0;-1.3007,-1.7643,0;2.9178,-1.0115,0;1.2855,-4.3676,0;1.9291,-4.9471,0;2.9328,-3.8324,0;-1.4193,.6098,0;-2.0615,.6073,0;-3.1109,1.5768,0;-4.1073,2.0643,0;-4.6122,2.9275,0;-4.7913,2.2434,0;-5.5605,-.8338,0;-4.797,-.1881,0;-5.5016,-.1292,0;1.6592,-2.9319,0;2.6103,-2.6229,0;-3.681,.0132,0;-2.74,-.3252,0;-.8842,5.0231,0;
Duplicates	CHEMBL5186196_s0_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186000-0005186249/CHEMBL5186196_s0_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186000-0005186249/CHEMBL5186196_s0_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186000-0005186249/CHEMBL5186196_s0_t0.sdf