CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI192114 (105776)

Formula C₁₃H₁₇N₅O₄

MW 307.31

InChIKey HGYWFMCWAWUWRE-YHMJCDSINA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 39

Number_Heavy_Atoms 22

Number_Rings 4

Number_Bonds 42

Rotat_Bonds 4

Unbranched_Chain 2

Chiral_Centers 3

ONatoms 9

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 9

Lipinski_Violations 0

XLogP3 0

XLogP -1.05

logP -0.8127

PSA 114.43

MR 79.7683

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -92.37513

PM7_Total_Energy_ev -3937.50353

PM7_Electronic_Energy_ev -28637.15641

PM7_Dipole_Debye 8.76136

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.563

PM7_LUMO_Energy_ev 0

PM7_COSMO_Area_square_ang 301.05

PM7_COSMO_Volue_cubic_ang 336.41

PM7_Electron_Affinity_ev 0

PM7_Ionization_Energy_ev 8.563

PM7_Energy_Gap_ev 8.563

PM7_Global_Hardness_ev 4.2815

PM7_Global_Softness_ev 0.23356300362022656

PM7_Chemical_Potential_ev -4.2815

PM7_Electronigativity_ev 4.2815

PM7_Back_Donation_Energy_ev -1.070375

PM7_Electrophilicity_ev 2.14075

OPENEYE_Name 3-[(2~{R},4~{S},5~{R})-4-hydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl]-5,6,7,8-tetrahydropyrimido[1,2-a]purin-10-one

SMILES c1nc2c(n1C3CC(C(O3)CO)O)nc4n(c2=O)CCCN4

Canonical_SMILES OC[C@H]1O[C@H](C[C@@H]1O)n1cnc2c1nc1NCCCn1c2=O

InChI 1/C13H17N5O4/c19-5-8-7(20)4-9(22-8)18-6-15-10-11(18)16-13-14-2-1-3-17(13)12(10)21/h6-9,19-20H,1-5H2,(H,14,16)/f/h14H

InChI_3D 1S/C13H17N5O4/c19-5-8-7(20)4-9(22-8)18-6-15-10-11(18)16-13-14-2-1-3-17(13)12(10)21/h6-9,19-20H,1-5H2,(H,14,16)/t7-,8+,9+/m0/s1

AuxInfo 1/1/N:6,8,9,7,13,1,10,11,12,2,3,4,5,17,14,15,18,16,22,21,19,20/F:m/rA:39cCCCCCCCCCCCCCNNNNNOOOOHHHHHHHHHHHHHHHHH/rB:;d2;s2;;;;s6;s6;s7;s10;s7;s11;d1s2;s3d5;s1s3s12;s5s8;s4s5s9;d4;s11s12;s10;s13;s1;s6;s6;s7;s7;s8;s8;s9;s9;s10;s11;s12;s13;s13;s17;s21;s22;/rC:5.0234,-.5047,0;3.4726,-.0003,0;3.4722,-1.0081,0;2.6012,.5067,0;1.7371,-1.0057,0;;3.9923,-3.19,0;0,-1.0057,0;.8679,.5078,0;3.8879,-4.1861,0;4.802,-4.5954,0;4.9709,-2.9844,0;6.217,-5.6252,0;4.4313,.3108,0;2.6037,-1.5046,0;4.4307,-1.3199,0;.8679,-1.5035,0;1.7357,0,0;2.5999,1.5067,0;5.4743,-3.8489,0;3.3449,-5.8497,0;7.0255,-6.2136,0;5.5234,-.5049,0;-.4922,-.0878,0;-.1728,.4692,0;3.4923,-3.1897,0;3.9408,-2.6927,0;-.1701,-1.4759,0;-.4925,-.9193,0;.5458,.8902,0;1.19,.8902,0;3.3989,-4.0818,0;4.5514,-5.028,0;5.4273,-2.7803,0;6.5112,-5.2209,0;5.9227,-6.0294,0;.8677,-2.0035,0;2.8557,-5.953,0;7.4824,-6.0106,0;

Duplicates ChEBI192114

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192000-0000192249/ChEBI192114.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192000-0000192249/ChEBI192114.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192000-0000192249/ChEBI192114.sdf

Formula	C₁₃H₁₇N₅O₄
MW	307.31
InChIKey	HGYWFMCWAWUWRE-YHMJCDSINA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	39
Number_Heavy_Atoms	22
Number_Rings	4
Number_Bonds	42
Rotat_Bonds	4
Unbranched_Chain	2
Chiral_Centers	3
ONatoms	9
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	9
Lipinski_Violations	0
XLogP3	0
XLogP	-1.05
logP	-0.8127
PSA	114.43
MR	79.7683
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-92.37513
PM7_Total_Energy_ev	-3937.50353
PM7_Electronic_Energy_ev	-28637.15641
PM7_Dipole_Debye	8.76136
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.563
PM7_LUMO_Energy_ev	0
PM7_COSMO_Area_square_ang	301.05
PM7_COSMO_Volue_cubic_ang	336.41
PM7_Electron_Affinity_ev	0
PM7_Ionization_Energy_ev	8.563
PM7_Energy_Gap_ev	8.563
PM7_Global_Hardness_ev	4.2815
PM7_Global_Softness_ev	0.23356300362022656
PM7_Chemical_Potential_ev	-4.2815
PM7_Electronigativity_ev	4.2815
PM7_Back_Donation_Energy_ev	-1.070375
PM7_Electrophilicity_ev	2.14075
OPENEYE_Name	3-[(2~{R},4~{S},5~{R})-4-hydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl]-5,6,7,8-tetrahydropyrimido[1,2-a]purin-10-one
SMILES	c1nc2c(n1C3CC(C(O3)CO)O)nc4n(c2=O)CCCN4
Canonical_SMILES	OC[C@H]1O[C@H](C[C@@H]1O)n1cnc2c1nc1NCCCn1c2=O
InChI	1/C13H17N5O4/c19-5-8-7(20)4-9(22-8)18-6-15-10-11(18)16-13-14-2-1-3-17(13)12(10)21/h6-9,19-20H,1-5H2,(H,14,16)/f/h14H
InChI_3D	1S/C13H17N5O4/c19-5-8-7(20)4-9(22-8)18-6-15-10-11(18)16-13-14-2-1-3-17(13)12(10)21/h6-9,19-20H,1-5H2,(H,14,16)/t7-,8+,9+/m0/s1
AuxInfo	1/1/N:6,8,9,7,13,1,10,11,12,2,3,4,5,17,14,15,18,16,22,21,19,20/F:m/rA:39cCCCCCCCCCCCCCNNNNNOOOOHHHHHHHHHHHHHHHHH/rB:;d2;s2;;;;s6;s6;s7;s10;s7;s11;d1s2;s3d5;s1s3s12;s5s8;s4s5s9;d4;s11s12;s10;s13;s1;s6;s6;s7;s7;s8;s8;s9;s9;s10;s11;s12;s13;s13;s17;s21;s22;/rC:5.0234,-.5047,0;3.4726,-.0003,0;3.4722,-1.0081,0;2.6012,.5067,0;1.7371,-1.0057,0;;3.9923,-3.19,0;0,-1.0057,0;.8679,.5078,0;3.8879,-4.1861,0;4.802,-4.5954,0;4.9709,-2.9844,0;6.217,-5.6252,0;4.4313,.3108,0;2.6037,-1.5046,0;4.4307,-1.3199,0;.8679,-1.5035,0;1.7357,0,0;2.5999,1.5067,0;5.4743,-3.8489,0;3.3449,-5.8497,0;7.0255,-6.2136,0;5.5234,-.5049,0;-.4922,-.0878,0;-.1728,.4692,0;3.4923,-3.1897,0;3.9408,-2.6927,0;-.1701,-1.4759,0;-.4925,-.9193,0;.5458,.8902,0;1.19,.8902,0;3.3989,-4.0818,0;4.5514,-5.028,0;5.4273,-2.7803,0;6.5112,-5.2209,0;5.9227,-6.0294,0;.8677,-2.0035,0;2.8557,-5.953,0;7.4824,-6.0106,0;
Duplicates	ChEBI192114
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192000-0000192249/ChEBI192114.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192000-0000192249/ChEBI192114.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192000-0000192249/ChEBI192114.sdf