CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5185083 (2526838)

Formula C₂₁H₂₀N₄O₄

MW 392.41

InChIKey WWEPUIVFYYGQOL-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 49

Number_Heavy_Atoms 29

Number_Rings 5

Number_Bonds 53

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 4

ONatoms 8

HB_Donor 3

HB_Acceptor 6

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 7

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 0.48

logP 1.5664

PSA 113.52

MR 106.177

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -51.1378

PM7_Total_Energy_ev -4773.7159

PM7_Electronic_Energy_ev -39732.31299

PM7_Dipole_Debye 7.37253

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.614

PM7_LUMO_Energy_ev -1.09

PM7_COSMO_Area_square_ang 382.91

PM7_COSMO_Volue_cubic_ang 445.09

PM7_Electron_Affinity_ev 1.09

PM7_Ionization_Energy_ev 8.614

PM7_Energy_Gap_ev 7.524

PM7_Global_Hardness_ev 3.762

PM7_Global_Softness_ev 0.2658160552897395

PM7_Chemical_Potential_ev -4.852

PM7_Electronigativity_ev 4.852

PM7_Back_Donation_Energy_ev -0.9405

PM7_Electrophilicity_ev 3.12890802764487

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

SMILES c1ccc2cnc(cc2c1)c3cn(c4c3c(ncn4)C)C5C(C(C(O5)CO)O)O

Canonical_SMILES OC[C@H]1O[C@H]([C@@H]([C@@H]1O)O)n1cc(c2c1ncnc2C)c1ncc2c(c1)cccc2

InChI 1/C21H20N4O4/c1-11-17-14(15-6-12-4-2-3-5-13(12)7-22-15)8-25(20(17)24-10-23-11)21-19(28)18(27)16(9-26)29-21/h2-8,10,16,18-19,21,26-28H,9H2,1H3

InChI_3D 1S/C21H20N4O4/c1-11-17-14(15-6-12-4-2-3-5-13(12)7-22-15)8-25(20(17)24-10-23-11)21-19(28)18(27)16(9-26)29-21/h2-8,10,16,18-19,21,26-28H,9H2,1H3/t16-,18-,19-,21-/m1/s1

AuxInfo 1/0/N:20,1,2,3,4,5,6,7,21,8,14,9,10,12,13,18,11,16,17,15,19,22,23,24,25,29,27,28,26/rA:49cCCCCCCCCCCCCCCCCCCCCCNNNNOOOOHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;;;;d3s5;d4s6s9;;d7s11;d5s12;d11;s11;;s16;s16;s17;s14;s18;d6s13;d8s14;s8d15;s7s15s19;s18s19;s16;s17;s21;s1;s2;s3;s4;s5;s6;s7;s8;s16;s17;s18;s19;s20;s20;s20;s21;s21;s27;s28;s29;/rC:;0,1.0089,0;.8707,-.4993,0;.8707,1.5185,0;2.6039,-.5053,0;2.6125,1.5125,0;4.4432,-1.5142,0;7.2313,.2955,0;1.7371,0,0;1.7414,1.0089,0;5.2659,-.1076,0;4.3437,-.5122,0;3.4805,-.0073,0;5.5765,.8489,0;5.9355,-.8598,0;7.0281,-3.7369,0;6.0328,-3.6255,0;7.4385,-2.825,0;5.8287,-2.645,0;4.9116,1.5958,0;8.4785,-1.4176,0;3.4848,1.0014,0;6.5625,1.0467,0;6.9141,-.6536,0;5.4271,-1.7292,0;6.7019,-2.1482,0;6.6544,-5.4465,0;4.2915,-3.7997,0;9.0729,-.6134,0;-.4326,-.2506,0;-.4338,1.2576,0;.8712,-.9993,0;.8707,2.0185,0;2.6011,-1.0053,0;2.614,2.0125,0;4.0697,-1.8467,0;7.7211,.396,0;7.5029,-3.8937,0;6.0299,-4.1255,0;7.87,-3.0776,0;5.3525,-2.7971,0;5.285,1.9283,0;4.5381,1.2634,0;4.5791,1.9693,0;8.8807,-1.7148,0;8.0764,-1.1205,0;7.024,-5.7832,0;4.0858,-4.2554,0;9.5697,-.6697,0;

Duplicates CHEMBL5185083

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185000-0005185249/CHEMBL5185083.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185000-0005185249/CHEMBL5185083.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185000-0005185249/CHEMBL5185083.sdf

Formula	C₂₁H₂₀N₄O₄
MW	392.41
InChIKey	WWEPUIVFYYGQOL-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	49
Number_Heavy_Atoms	29
Number_Rings	5
Number_Bonds	53
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	4
ONatoms	8
HB_Donor	3
HB_Acceptor	6
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	7
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	0.48
logP	1.5664
PSA	113.52
MR	106.177
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-51.1378
PM7_Total_Energy_ev	-4773.7159
PM7_Electronic_Energy_ev	-39732.31299
PM7_Dipole_Debye	7.37253
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.614
PM7_LUMO_Energy_ev	-1.09
PM7_COSMO_Area_square_ang	382.91
PM7_COSMO_Volue_cubic_ang	445.09
PM7_Electron_Affinity_ev	1.09
PM7_Ionization_Energy_ev	8.614
PM7_Energy_Gap_ev	7.524
PM7_Global_Hardness_ev	3.762
PM7_Global_Softness_ev	0.2658160552897395
PM7_Chemical_Potential_ev	-4.852
PM7_Electronigativity_ev	4.852
PM7_Back_Donation_Energy_ev	-0.9405
PM7_Electrophilicity_ev	3.12890802764487
OPENEYE_Name	(2~{R},3~{S},4~{R},5~{R})-2-(hydroxymethyl)-5-[5-(3-isoquinolyl)-4-methyl-pyrrolo[2,3-d]pyrimidin-7-yl]tetrahydrofuran-3,4-diol
SMILES	c1ccc2cnc(cc2c1)c3cn(c4c3c(ncn4)C)C5C(C(C(O5)CO)O)O
Canonical_SMILES	OC[C@H]1O[C@H]([C@@H]([C@@H]1O)O)n1cc(c2c1ncnc2C)c1ncc2c(c1)cccc2
InChI	1/C21H20N4O4/c1-11-17-14(15-6-12-4-2-3-5-13(12)7-22-15)8-25(20(17)24-10-23-11)21-19(28)18(27)16(9-26)29-21/h2-8,10,16,18-19,21,26-28H,9H2,1H3
InChI_3D	1S/C21H20N4O4/c1-11-17-14(15-6-12-4-2-3-5-13(12)7-22-15)8-25(20(17)24-10-23-11)21-19(28)18(27)16(9-26)29-21/h2-8,10,16,18-19,21,26-28H,9H2,1H3/t16-,18-,19-,21-/m1/s1
AuxInfo	1/0/N:20,1,2,3,4,5,6,7,21,8,14,9,10,12,13,18,11,16,17,15,19,22,23,24,25,29,27,28,26/rA:49cCCCCCCCCCCCCCCCCCCCCCNNNNOOOOHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;;;;d3s5;d4s6s9;;d7s11;d5s12;d11;s11;;s16;s16;s17;s14;s18;d6s13;d8s14;s8d15;s7s15s19;s18s19;s16;s17;s21;s1;s2;s3;s4;s5;s6;s7;s8;s16;s17;s18;s19;s20;s20;s20;s21;s21;s27;s28;s29;/rC:;0,1.0089,0;.8707,-.4993,0;.8707,1.5185,0;2.6039,-.5053,0;2.6125,1.5125,0;4.4432,-1.5142,0;7.2313,.2955,0;1.7371,0,0;1.7414,1.0089,0;5.2659,-.1076,0;4.3437,-.5122,0;3.4805,-.0073,0;5.5765,.8489,0;5.9355,-.8598,0;7.0281,-3.7369,0;6.0328,-3.6255,0;7.4385,-2.825,0;5.8287,-2.645,0;4.9116,1.5958,0;8.4785,-1.4176,0;3.4848,1.0014,0;6.5625,1.0467,0;6.9141,-.6536,0;5.4271,-1.7292,0;6.7019,-2.1482,0;6.6544,-5.4465,0;4.2915,-3.7997,0;9.0729,-.6134,0;-.4326,-.2506,0;-.4338,1.2576,0;.8712,-.9993,0;.8707,2.0185,0;2.6011,-1.0053,0;2.614,2.0125,0;4.0697,-1.8467,0;7.7211,.396,0;7.5029,-3.8937,0;6.0299,-4.1255,0;7.87,-3.0776,0;5.3525,-2.7971,0;5.285,1.9283,0;4.5381,1.2634,0;4.5791,1.9693,0;8.8807,-1.7148,0;8.0764,-1.1205,0;7.024,-5.7832,0;4.0858,-4.2554,0;9.5697,-.6697,0;
Duplicates	CHEMBL5185083
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185000-0005185249/CHEMBL5185083.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185000-0005185249/CHEMBL5185083.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185000-0005185249/CHEMBL5185083.sdf