CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5190222 (2532403)

Formula C₂₄H₂₁N₃O₅

MW 431.45

InChIKey HQOMOZVBNXQIID-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 53

Number_Heavy_Atoms 32

Number_Rings 6

Number_Bonds 58

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 4

ONatoms 8

HB_Donor 3

HB_Acceptor 5

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 2.19

logP 2.9176

PSA 113.77

MR 118.154

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -79.01933

PM7_Total_Energy_ev -5264.25294

PM7_Electronic_Energy_ev -46438.70193

PM7_Dipole_Debye 5.45715

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.808

PM7_LUMO_Energy_ev -0.776

PM7_COSMO_Area_square_ang 408.82

PM7_COSMO_Volue_cubic_ang 485.65

PM7_Electron_Affinity_ev 0.776

PM7_Ionization_Energy_ev 8.808

PM7_Energy_Gap_ev 8.032

PM7_Global_Hardness_ev 4.016

PM7_Global_Softness_ev 0.24900398406374502

PM7_Chemical_Potential_ev -4.792

PM7_Electronigativity_ev 4.792

PM7_Back_Donation_Energy_ev -1.004

PM7_Electrophilicity_ev 2.858972111553785

OPENEYE_Name (2~{R},3~{R},4~{S},5~{R})-2-(5-dibenzofuran-4-yl-4-methyl-pyrrolo[2,3-d]pyrimidin-7-yl)-5-(hydroxymethyl)tetrahydrofuran-3,4-diol

SMILES c1ccc2c(c1)c3cccc(c3o2)c4cn(c5c4c(ncn5)C)C6C(C(C(O6)CO)O)O

Canonical_SMILES OC[C@H]1O[C@H]([C@@H]([C@@H]1O)O)n1cc(c2c1ncnc2C)c1cccc2c1oc1c2cccc1

InChI 1/C24H21N3O5/c1-12-19-16(15-7-4-6-14-13-5-2-3-8-17(13)31-22(14)15)9-27(23(19)26-11-25-12)24-21(30)20(29)18(10-28)32-24/h2-9,11,18,20-21,24,28-30H,10H2,1H3

InChI_3D 1S/C24H21N3O5/c1-12-19-16(15-7-4-6-14-13-5-2-3-8-17(13)31-22(14)15)9-27(23(19)26-11-25-12)24-21(30)20(29)18(10-28)32-24/h2-9,11,18,20-21,24,28-30H,10H2,1H3/t18-,20-,21-,24-/m1/s1

AuxInfo 1/0/N:23,1,2,3,4,5,6,7,8,24,9,17,10,11,13,14,15,21,12,19,20,16,18,22,25,26,27,32,30,31,28,29/rA:53cCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOOHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;d3;s3;s2;;;d4;s5s10;;d6;d8s12s13;d7s10;d11s13;d12;s12;;s19;s19;s20;s17;s21;d9s17;s9d18;s8s18s22;s15s16;s21s22;s19;s20;s24;s1;s2;s3;s4;s5;s6;s7;s8;s9;s19;s20;s21;s22;s23;s23;s23;s24;s24;s30;s31;s32;/rC:4.4953,3.3834,0;4.8079,2.4267,0;.1788,3.3832,0;3.5088,3.5934,0;1.1694,3.5895,0;-.1355,2.4207,0;4.1341,1.68,0;.592,-.8146,0;-2.6938,-1.3168,0;2.8421,2.8432,0;1.8421,2.8402,0;-.9578,-.311,0;.5408,1.6643,0;;3.1548,1.8864,0;1.5279,1.8776,0;-1.8258,.1969,0;-.9578,-1.3181,0;.1392,-4.1935,0;.8085,-3.4486,0;-.7737,-3.7853,0;.309,-2.5805,0;-1.8258,1.1969,0;-2.4863,-3.4256,0;-2.6938,-.311,0;-1.8258,-1.8147,0;0,-1.6294,0;2.3486,1.2888,0;-.6735,-2.79,0;1.5551,-5.2219,0;2.2249,-2.4208,0;-3.465,-3.2201,0;4.8296,3.7552,0;5.297,2.3229,0;-.1547,3.7557,0;3.3528,4.0684,0;1.3252,4.0646,0;-.6249,2.3179,0;4.2888,1.2046,0;1.092,-.8146,0;-3.1265,-1.5674,0;-.1112,-4.6263,0;1.1432,-3.8201,0;-.928,-4.2609,0;.7659,-2.3774,0;-2.3258,1.1969,0;-1.3258,1.1969,0;-1.8258,1.6969,0;-2.5891,-3.915,0;-2.3835,-2.9363,0;1.5029,-5.7192,0;2.6816,-2.6244,0;-3.7986,-3.5925,0;

Duplicates CHEMBL5190222

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190000-0005190249/CHEMBL5190222.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190000-0005190249/CHEMBL5190222.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190000-0005190249/CHEMBL5190222.sdf

Formula	C₂₄H₂₁N₃O₅
MW	431.45
InChIKey	HQOMOZVBNXQIID-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	53
Number_Heavy_Atoms	32
Number_Rings	6
Number_Bonds	58
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	4
ONatoms	8
HB_Donor	3
HB_Acceptor	5
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	2.19
logP	2.9176
PSA	113.77
MR	118.154
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-79.01933
PM7_Total_Energy_ev	-5264.25294
PM7_Electronic_Energy_ev	-46438.70193
PM7_Dipole_Debye	5.45715
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.808
PM7_LUMO_Energy_ev	-0.776
PM7_COSMO_Area_square_ang	408.82
PM7_COSMO_Volue_cubic_ang	485.65
PM7_Electron_Affinity_ev	0.776
PM7_Ionization_Energy_ev	8.808
PM7_Energy_Gap_ev	8.032
PM7_Global_Hardness_ev	4.016
PM7_Global_Softness_ev	0.24900398406374502
PM7_Chemical_Potential_ev	-4.792
PM7_Electronigativity_ev	4.792
PM7_Back_Donation_Energy_ev	-1.004
PM7_Electrophilicity_ev	2.858972111553785
OPENEYE_Name	(2~{R},3~{R},4~{S},5~{R})-2-(5-dibenzofuran-4-yl-4-methyl-pyrrolo[2,3-d]pyrimidin-7-yl)-5-(hydroxymethyl)tetrahydrofuran-3,4-diol
SMILES	c1ccc2c(c1)c3cccc(c3o2)c4cn(c5c4c(ncn5)C)C6C(C(C(O6)CO)O)O
Canonical_SMILES	OC[C@H]1O[C@H]([C@@H]([C@@H]1O)O)n1cc(c2c1ncnc2C)c1cccc2c1oc1c2cccc1
InChI	1/C24H21N3O5/c1-12-19-16(15-7-4-6-14-13-5-2-3-8-17(13)31-22(14)15)9-27(23(19)26-11-25-12)24-21(30)20(29)18(10-28)32-24/h2-9,11,18,20-21,24,28-30H,10H2,1H3
InChI_3D	1S/C24H21N3O5/c1-12-19-16(15-7-4-6-14-13-5-2-3-8-17(13)31-22(14)15)9-27(23(19)26-11-25-12)24-21(30)20(29)18(10-28)32-24/h2-9,11,18,20-21,24,28-30H,10H2,1H3/t18-,20-,21-,24-/m1/s1
AuxInfo	1/0/N:23,1,2,3,4,5,6,7,8,24,9,17,10,11,13,14,15,21,12,19,20,16,18,22,25,26,27,32,30,31,28,29/rA:53cCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOOHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;d3;s3;s2;;;d4;s5s10;;d6;d8s12s13;d7s10;d11s13;d12;s12;;s19;s19;s20;s17;s21;d9s17;s9d18;s8s18s22;s15s16;s21s22;s19;s20;s24;s1;s2;s3;s4;s5;s6;s7;s8;s9;s19;s20;s21;s22;s23;s23;s23;s24;s24;s30;s31;s32;/rC:4.4953,3.3834,0;4.8079,2.4267,0;.1788,3.3832,0;3.5088,3.5934,0;1.1694,3.5895,0;-.1355,2.4207,0;4.1341,1.68,0;.592,-.8146,0;-2.6938,-1.3168,0;2.8421,2.8432,0;1.8421,2.8402,0;-.9578,-.311,0;.5408,1.6643,0;;3.1548,1.8864,0;1.5279,1.8776,0;-1.8258,.1969,0;-.9578,-1.3181,0;.1392,-4.1935,0;.8085,-3.4486,0;-.7737,-3.7853,0;.309,-2.5805,0;-1.8258,1.1969,0;-2.4863,-3.4256,0;-2.6938,-.311,0;-1.8258,-1.8147,0;0,-1.6294,0;2.3486,1.2888,0;-.6735,-2.79,0;1.5551,-5.2219,0;2.2249,-2.4208,0;-3.465,-3.2201,0;4.8296,3.7552,0;5.297,2.3229,0;-.1547,3.7557,0;3.3528,4.0684,0;1.3252,4.0646,0;-.6249,2.3179,0;4.2888,1.2046,0;1.092,-.8146,0;-3.1265,-1.5674,0;-.1112,-4.6263,0;1.1432,-3.8201,0;-.928,-4.2609,0;.7659,-2.3774,0;-2.3258,1.1969,0;-1.3258,1.1969,0;-1.8258,1.6969,0;-2.5891,-3.915,0;-2.3835,-2.9363,0;1.5029,-5.7192,0;2.6816,-2.6244,0;-3.7986,-3.5925,0;
Duplicates	CHEMBL5190222
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190000-0005190249/CHEMBL5190222.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190000-0005190249/CHEMBL5190222.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190000-0005190249/CHEMBL5190222.sdf