CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI195565 (108599)

Formula C₁₁H₁₄N₄O₄

MW 266.26

InChIKey PFCLMNDDPTZJHQ-RWJRRMEYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 33

Number_Heavy_Atoms 19

Number_Rings 3

Number_Bonds 35

Rotat_Bonds 4

Unbranched_Chain 2

Chiral_Centers 3

ONatoms 8

HB_Donor 4

HB_Acceptor 3

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP -1.33

logP -0.4713

PSA 126.39

MR 66.5427

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -110.14165

PM7_Total_Energy_ev -3465.57395

PM7_Electronic_Energy_ev -22945.03683

PM7_Dipole_Debye 6.37922

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.398

PM7_LUMO_Energy_ev 0.036

PM7_COSMO_Area_square_ang 267.23

PM7_COSMO_Volue_cubic_ang 293.36

PM7_Electron_Affinity_ev -0.036

PM7_Ionization_Energy_ev 8.398

PM7_Energy_Gap_ev 8.434

PM7_Global_Hardness_ev 4.217

PM7_Global_Softness_ev 0.23713540431586436

PM7_Chemical_Potential_ev -4.181

PM7_Electronigativity_ev 4.181

PM7_Back_Donation_Energy_ev -1.05425

PM7_Electrophilicity_ev 2.0726536637419968

OPENEYE_Name 2-amino-7-[(2~{R},4~{S},5~{R})-4-hydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl]-3~{H}-pyrrolo[2,3-d]pyrimidin-4-one

SMILES c1cn(c2c1c(=O)[nH]c(n2)N)C3CC(C(O3)CO)O

Canonical_SMILES OC[C@H]1O[C@H](C[C@@H]1O)n1ccc2c1nc(N)[nH]c2=O

InChI 1/C11H14N4O4/c12-11-13-9-5(10(18)14-11)1-2-15(9)8-3-6(17)7(4-16)19-8/h1-2,6-8,16-17H,3-4H2,(H3,12,13,14,18)/f/h14H,12H2

InChI_3D 1S/C11H14N4O4/c12-11-13-9-5(10(18)14-11)1-2-15(9)8-3-6(17)7(4-16)19-8/h1-2,6-8,16-17H,3-4H2,(H3,12,13,14,18)/t6-,7+,8+/m0/s1

AuxInfo 1/1/N:1,2,7,11,3,8,9,10,4,5,6,15,12,14,13,19,18,16,17/F:m/rA:33cCCCCCCCCCCCNNNNOOOOHHHHHHHHHHHHHH/rB:d1;s1;d3;s3;;;s7;s8;s7;s9;s4d6;s2s4s10;s5s6;s6;d5;s9s10;s8;s11;s1;s2;s7;s7;s8;s9;s10;s11;s11;s14;s15;s15;s18;s19;/rC:;.592,-.8146,0;-.9578,-.311,0;-.9578,-1.3181,0;-1.8258,.1969,0;-2.6938,-1.3168,0;-.4378,-3.4996,0;-.5419,-4.4957,0;.3723,-4.9048,0;.5407,-3.2938,0;1.7875,-5.9341,0;-1.8258,-1.8147,0;0,-1.6294,0;-2.6938,-.311,0;-4.2081,-2.1939,0;-1.8258,1.1969,0;1.0444,-4.1581,0;-1.0845,-6.1595,0;2.5962,-6.5223,0;.1545,.4755,0;1.092,-.8146,0;-.9378,-3.4995,0;-.4895,-3.0023,0;-1.031,-4.3916,0;.1218,-5.3375,0;.9971,-3.0895,0;2.0816,-5.5298,0;1.4934,-6.3385,0;-3.1275,-.0623,0;-4.2074,-2.6939,0;-4.6415,-1.9445,0;-1.5737,-6.2629,0;3.0531,-6.3192,0;

Duplicates ChEBI195565

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195500-0000195749/ChEBI195565.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195500-0000195749/ChEBI195565.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195500-0000195749/ChEBI195565.sdf

Formula	C₁₁H₁₄N₄O₄
MW	266.26
InChIKey	PFCLMNDDPTZJHQ-RWJRRMEYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	33
Number_Heavy_Atoms	19
Number_Rings	3
Number_Bonds	35
Rotat_Bonds	4
Unbranched_Chain	2
Chiral_Centers	3
ONatoms	8
HB_Donor	4
HB_Acceptor	3
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	-1.33
logP	-0.4713
PSA	126.39
MR	66.5427
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-110.14165
PM7_Total_Energy_ev	-3465.57395
PM7_Electronic_Energy_ev	-22945.03683
PM7_Dipole_Debye	6.37922
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.398
PM7_LUMO_Energy_ev	0.036
PM7_COSMO_Area_square_ang	267.23
PM7_COSMO_Volue_cubic_ang	293.36
PM7_Electron_Affinity_ev	-0.036
PM7_Ionization_Energy_ev	8.398
PM7_Energy_Gap_ev	8.434
PM7_Global_Hardness_ev	4.217
PM7_Global_Softness_ev	0.23713540431586436
PM7_Chemical_Potential_ev	-4.181
PM7_Electronigativity_ev	4.181
PM7_Back_Donation_Energy_ev	-1.05425
PM7_Electrophilicity_ev	2.0726536637419968
OPENEYE_Name	2-amino-7-[(2~{R},4~{S},5~{R})-4-hydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl]-3~{H}-pyrrolo[2,3-d]pyrimidin-4-one
SMILES	c1cn(c2c1c(=O)[nH]c(n2)N)C3CC(C(O3)CO)O
Canonical_SMILES	OC[C@H]1O[C@H](C[C@@H]1O)n1ccc2c1nc(N)[nH]c2=O
InChI	1/C11H14N4O4/c12-11-13-9-5(10(18)14-11)1-2-15(9)8-3-6(17)7(4-16)19-8/h1-2,6-8,16-17H,3-4H2,(H3,12,13,14,18)/f/h14H,12H2
InChI_3D	1S/C11H14N4O4/c12-11-13-9-5(10(18)14-11)1-2-15(9)8-3-6(17)7(4-16)19-8/h1-2,6-8,16-17H,3-4H2,(H3,12,13,14,18)/t6-,7+,8+/m0/s1
AuxInfo	1/1/N:1,2,7,11,3,8,9,10,4,5,6,15,12,14,13,19,18,16,17/F:m/rA:33cCCCCCCCCCCCNNNNOOOOHHHHHHHHHHHHHH/rB:d1;s1;d3;s3;;;s7;s8;s7;s9;s4d6;s2s4s10;s5s6;s6;d5;s9s10;s8;s11;s1;s2;s7;s7;s8;s9;s10;s11;s11;s14;s15;s15;s18;s19;/rC:;.592,-.8146,0;-.9578,-.311,0;-.9578,-1.3181,0;-1.8258,.1969,0;-2.6938,-1.3168,0;-.4378,-3.4996,0;-.5419,-4.4957,0;.3723,-4.9048,0;.5407,-3.2938,0;1.7875,-5.9341,0;-1.8258,-1.8147,0;0,-1.6294,0;-2.6938,-.311,0;-4.2081,-2.1939,0;-1.8258,1.1969,0;1.0444,-4.1581,0;-1.0845,-6.1595,0;2.5962,-6.5223,0;.1545,.4755,0;1.092,-.8146,0;-.9378,-3.4995,0;-.4895,-3.0023,0;-1.031,-4.3916,0;.1218,-5.3375,0;.9971,-3.0895,0;2.0816,-5.5298,0;1.4934,-6.3385,0;-3.1275,-.0623,0;-4.2074,-2.6939,0;-4.6415,-1.9445,0;-1.5737,-6.2629,0;3.0531,-6.3192,0;
Duplicates	ChEBI195565
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195500-0000195749/ChEBI195565.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195500-0000195749/ChEBI195565.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195500-0000195749/ChEBI195565.sdf