CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5196805 (2539636)

Formula C₁₄H₁₈N₄O₄

MW 306.32

InChIKey LKOPGJCKZBASPR-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 40

Number_Heavy_Atoms 22

Number_Rings 4

Number_Bonds 43

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 -1.01

logP -0.6821

PSA 103.87

MR 80.3094

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -68.36422

PM7_Total_Energy_ev -3886.27362

PM7_Electronic_Energy_ev -28504.88028

PM7_Dipole_Debye 5.55721

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.155

PM7_LUMO_Energy_ev 0.041

PM7_COSMO_Area_square_ang 305.97

PM7_COSMO_Volue_cubic_ang 344.9

PM7_Electron_Affinity_ev -0.041

PM7_Ionization_Energy_ev 8.155

PM7_Energy_Gap_ev 8.196

PM7_Global_Hardness_ev 4.098

PM7_Global_Softness_ev 0.2440214738897023

PM7_Chemical_Potential_ev -4.057

PM7_Electronigativity_ev 4.057

PM7_Back_Donation_Energy_ev -1.0245

PM7_Electrophilicity_ev 2.008205100048804

OPENEYE_Name (2~{R},3~{R},4~{S},5~{R})-2-[4-(azetidin-1-yl)pyrrolo[2,3-d]pyrimidin-7-yl]-5-(hydroxymethyl)tetrahydrofuran-3,4-diol

SMILES c1cn(c2c1c(ncn2)N3CCC3)C4C(C(C(O4)CO)O)O

Canonical_SMILES OC[C@H]1O[C@H]([C@@H]([C@@H]1O)O)n1ccc2c1ncnc2N1CCC1

InChI 1/C14H18N4O4/c19-6-9-10(20)11(21)14(22-9)18-5-2-8-12(17-3-1-4-17)15-7-16-13(8)18/h2,5,7,9-11,14,19-21H,1,3-4,6H2

InChI_3D 1S/C14H18N4O4/c19-6-9-10(20)11(21)14(22-9)18-5-2-8-12(17-3-1-4-17)15-7-16-13(8)18/h2,5,7,9-11,14,19-21H,1,3-4,6H2/t9-,10-,11-,14-/m1/s1

AuxInfo 1/0/N:7,1,8,9,2,14,3,4,12,10,11,6,5,13,16,15,18,17,22,20,21,19/E:(3,4)/rA:40cCCCCCCCCCCCCCCNNNNOOOOHHHHHHHHHHHHHHHHHH/rB:d1;;s1;d4;s4;;s7;s7;;s10;s10;s11;s12;d3s5;s3d6;s2s5s13;s6s8s9;s12s13;s10;s11;s14;s1;s2;s3;s7;s7;s8;s8;s9;s9;s10;s11;s12;s13;s14;s14;s20;s21;s22;/rC:;.592,-.8146,0;-2.6938,-1.3168,0;-.9578,-.311,0;-.9578,-1.3181,0;-1.8258,.1969,0;-1.8258,3.361,0;-1.1188,2.6539,0;-2.5328,2.6539,0;.1392,-4.1935,0;.8085,-3.4486,0;-.7737,-3.7853,0;.309,-2.5805,0;-2.4863,-3.4256,0;-1.8258,-1.8147,0;-2.6938,-.311,0;0,-1.6294,0;-1.8258,1.9469,0;-.6735,-2.79,0;1.5551,-5.2219,0;2.2249,-2.4208,0;-3.465,-3.2201,0;.1545,.4755,0;1.092,-.8146,0;-3.1265,-1.5674,0;-2.1794,3.7145,0;-1.4722,3.7145,0;-.7652,3.0075,0;-.7652,2.3004,0;-2.8864,2.3004,0;-2.8864,3.0075,0;-.1112,-4.6263,0;1.1432,-3.8201,0;-.928,-4.2609,0;.7659,-2.3774,0;-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 CHEMBL5196805

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196750-0005196999/CHEMBL5196805.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196750-0005196999/CHEMBL5196805.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196750-0005196999/CHEMBL5196805.sdf

Formula	C₁₄H₁₈N₄O₄
MW	306.32
InChIKey	LKOPGJCKZBASPR-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	40
Number_Heavy_Atoms	22
Number_Rings	4
Number_Bonds	43
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	-1.01
logP	-0.6821
PSA	103.87
MR	80.3094
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-68.36422
PM7_Total_Energy_ev	-3886.27362
PM7_Electronic_Energy_ev	-28504.88028
PM7_Dipole_Debye	5.55721
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.155
PM7_LUMO_Energy_ev	0.041
PM7_COSMO_Area_square_ang	305.97
PM7_COSMO_Volue_cubic_ang	344.9
PM7_Electron_Affinity_ev	-0.041
PM7_Ionization_Energy_ev	8.155
PM7_Energy_Gap_ev	8.196
PM7_Global_Hardness_ev	4.098
PM7_Global_Softness_ev	0.2440214738897023
PM7_Chemical_Potential_ev	-4.057
PM7_Electronigativity_ev	4.057
PM7_Back_Donation_Energy_ev	-1.0245
PM7_Electrophilicity_ev	2.008205100048804
OPENEYE_Name	(2~{R},3~{R},4~{S},5~{R})-2-[4-(azetidin-1-yl)pyrrolo[2,3-d]pyrimidin-7-yl]-5-(hydroxymethyl)tetrahydrofuran-3,4-diol
SMILES	c1cn(c2c1c(ncn2)N3CCC3)C4C(C(C(O4)CO)O)O
Canonical_SMILES	OC[C@H]1O[C@H]([C@@H]([C@@H]1O)O)n1ccc2c1ncnc2N1CCC1
InChI	1/C14H18N4O4/c19-6-9-10(20)11(21)14(22-9)18-5-2-8-12(17-3-1-4-17)15-7-16-13(8)18/h2,5,7,9-11,14,19-21H,1,3-4,6H2
InChI_3D	1S/C14H18N4O4/c19-6-9-10(20)11(21)14(22-9)18-5-2-8-12(17-3-1-4-17)15-7-16-13(8)18/h2,5,7,9-11,14,19-21H,1,3-4,6H2/t9-,10-,11-,14-/m1/s1
AuxInfo	1/0/N:7,1,8,9,2,14,3,4,12,10,11,6,5,13,16,15,18,17,22,20,21,19/E:(3,4)/rA:40cCCCCCCCCCCCCCCNNNNOOOOHHHHHHHHHHHHHHHHHH/rB:d1;;s1;d4;s4;;s7;s7;;s10;s10;s11;s12;d3s5;s3d6;s2s5s13;s6s8s9;s12s13;s10;s11;s14;s1;s2;s3;s7;s7;s8;s8;s9;s9;s10;s11;s12;s13;s14;s14;s20;s21;s22;/rC:;.592,-.8146,0;-2.6938,-1.3168,0;-.9578,-.311,0;-.9578,-1.3181,0;-1.8258,.1969,0;-1.8258,3.361,0;-1.1188,2.6539,0;-2.5328,2.6539,0;.1392,-4.1935,0;.8085,-3.4486,0;-.7737,-3.7853,0;.309,-2.5805,0;-2.4863,-3.4256,0;-1.8258,-1.8147,0;-2.6938,-.311,0;0,-1.6294,0;-1.8258,1.9469,0;-.6735,-2.79,0;1.5551,-5.2219,0;2.2249,-2.4208,0;-3.465,-3.2201,0;.1545,.4755,0;1.092,-.8146,0;-3.1265,-1.5674,0;-2.1794,3.7145,0;-1.4722,3.7145,0;-.7652,3.0075,0;-.7652,2.3004,0;-2.8864,2.3004,0;-2.8864,3.0075,0;-.1112,-4.6263,0;1.1432,-3.8201,0;-.928,-4.2609,0;.7659,-2.3774,0;-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	CHEMBL5196805
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196750-0005196999/CHEMBL5196805.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196750-0005196999/CHEMBL5196805.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196750-0005196999/CHEMBL5196805.sdf