CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI42654_t1 (13157)

Formula C₁₀H₁₂N₄O₅

MW 268.23

InChIKey MTCJZZBQNCXKAP-BAINRFMONA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 31

Number_Heavy_Atoms 19

Number_Rings 3

Number_Bonds 33

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 4

ONatoms 9

HB_Donor 5

HB_Acceptor 5

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 7

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 9

Lipinski_Violations 0

XLogP3 0

XLogP -1.93

logP -2.1998

PSA 144.35

MR 61.1598

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -127.44329

PM7_Total_Energy_ev -3610.04007

PM7_Electronic_Energy_ev -23476.46934

PM7_Dipole_Debye 5.53014

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.302

PM7_LUMO_Energy_ev -0.461

PM7_COSMO_Area_square_ang 254.08

PM7_COSMO_Volue_cubic_ang 283.07

PM7_Electron_Affinity_ev 0.461

PM7_Ionization_Energy_ev 9.302

PM7_Energy_Gap_ev 8.841

PM7_Global_Hardness_ev 4.4205

PM7_Global_Softness_ev 0.22621875353466803

PM7_Chemical_Potential_ev -4.8815

PM7_Electronigativity_ev 4.8815

PM7_Back_Donation_Energy_ev -1.105125

PM7_Electrophilicity_ev 2.695288117859971

OPENEYE_Name 3-[(2~{S},3~{R},4~{S},5~{R})-3,4-dihydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl]-2,6-dihydropyrazolo[4,3-d]pyrimidin-7-one

SMILES c12c(c(=O)[nH]cn1)n[nH]c2C3C(C(C(O3)CO)O)O

Canonical_SMILES OC[C@H]1O[C@H]([C@@H]([C@@H]1O)O)c1[nH]nc2c1nc[nH]c2=O

InChI 1/C10H12N4O5/c15-1-3-7(16)8(17)9(19-3)5-4-6(14-13-5)10(18)12-2-11-4/h2-3,7-9,15-17H,1H2,(H,13,14)(H,11,12,18)/f/h12-13H

InChI_3D 1S/C10H12N4O5/c15-1-3-7(16)8(17)9(19-3)5-4-6(14-13-5)10(18)12-2-11-4/h2-3,7-9,15-17H,1H2,(H,13,14)(H,11,12,18)/t3-,7-,8-,9+/m1/s1

AuxInfo 1/1/N:10,4,9,1,3,2,8,7,6,5,14,12,11,13,19,18,17,15,16/F:m/rA:31cCCCCCCCCCCNNNNOOOOOHHHHHHHHHHHH/rB:s1;d1;;s2;s3;s6;s7;s8;s9;s3;s4s5;d2s11;s1d4;d5;s6s9;s7;s8;s10;s4;s6;s7;s8;s9;s10;s10;s11;s12;s17;s18;s19;/rC:.868,-1.515,0;.868,-.5079,0;1.8258,-1.8263,0;-.868,-1.5137,0;;2.1348,-2.7774,0;2.2352,-3.7722,0;3.2145,-3.9819,0;3.7187,-3.1165,0;4.893,-1.8189,0;2.4178,-1.0115,0;-.868,-.5079,0;1.8258,-.1969,0;0,-2.0116,0;0,1,0;3.0479,-2.3687,0;.4852,-3.7666,0;4.811,-4.6986,0;5.564,-1.0775,0;-1.3007,-1.7643,0;1.6455,-2.8803,0;2.1818,-4.2694,0;3.0589,-4.4571,0;4.1222,-3.4117,0;4.5222,-1.4834,0;5.2637,-2.1545,0;2.9178,-1.0115,0;-1.3017,-.2592,0;.2338,-4.1988,0;4.8618,-5.196,0;5.4107,-.6016,0;

Duplicates ChEBI42654_t1

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000042500-0000042749/ChEBI42654_t1.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000042500-0000042749/ChEBI42654_t1.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000042500-0000042749/ChEBI42654_t1.sdf

Formula	C₁₀H₁₂N₄O₅
MW	268.23
InChIKey	MTCJZZBQNCXKAP-BAINRFMONA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	31
Number_Heavy_Atoms	19
Number_Rings	3
Number_Bonds	33
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	4
ONatoms	9
HB_Donor	5
HB_Acceptor	5
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	7
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	9
Lipinski_Violations	0
XLogP3	0
XLogP	-1.93
logP	-2.1998
PSA	144.35
MR	61.1598
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-127.44329
PM7_Total_Energy_ev	-3610.04007
PM7_Electronic_Energy_ev	-23476.46934
PM7_Dipole_Debye	5.53014
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.302
PM7_LUMO_Energy_ev	-0.461
PM7_COSMO_Area_square_ang	254.08
PM7_COSMO_Volue_cubic_ang	283.07
PM7_Electron_Affinity_ev	0.461
PM7_Ionization_Energy_ev	9.302
PM7_Energy_Gap_ev	8.841
PM7_Global_Hardness_ev	4.4205
PM7_Global_Softness_ev	0.22621875353466803
PM7_Chemical_Potential_ev	-4.8815
PM7_Electronigativity_ev	4.8815
PM7_Back_Donation_Energy_ev	-1.105125
PM7_Electrophilicity_ev	2.695288117859971
OPENEYE_Name	3-[(2~{S},3~{R},4~{S},5~{R})-3,4-dihydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl]-2,6-dihydropyrazolo[4,3-d]pyrimidin-7-one
SMILES	c12c(c(=O)[nH]cn1)n[nH]c2C3C(C(C(O3)CO)O)O
Canonical_SMILES	OC[C@H]1O[C@H]([C@@H]([C@@H]1O)O)c1[nH]nc2c1nc[nH]c2=O
InChI	1/C10H12N4O5/c15-1-3-7(16)8(17)9(19-3)5-4-6(14-13-5)10(18)12-2-11-4/h2-3,7-9,15-17H,1H2,(H,13,14)(H,11,12,18)/f/h12-13H
InChI_3D	1S/C10H12N4O5/c15-1-3-7(16)8(17)9(19-3)5-4-6(14-13-5)10(18)12-2-11-4/h2-3,7-9,15-17H,1H2,(H,13,14)(H,11,12,18)/t3-,7-,8-,9+/m1/s1
AuxInfo	1/1/N:10,4,9,1,3,2,8,7,6,5,14,12,11,13,19,18,17,15,16/F:m/rA:31cCCCCCCCCCCNNNNOOOOOHHHHHHHHHHHH/rB:s1;d1;;s2;s3;s6;s7;s8;s9;s3;s4s5;d2s11;s1d4;d5;s6s9;s7;s8;s10;s4;s6;s7;s8;s9;s10;s10;s11;s12;s17;s18;s19;/rC:.868,-1.515,0;.868,-.5079,0;1.8258,-1.8263,0;-.868,-1.5137,0;;2.1348,-2.7774,0;2.2352,-3.7722,0;3.2145,-3.9819,0;3.7187,-3.1165,0;4.893,-1.8189,0;2.4178,-1.0115,0;-.868,-.5079,0;1.8258,-.1969,0;0,-2.0116,0;0,1,0;3.0479,-2.3687,0;.4852,-3.7666,0;4.811,-4.6986,0;5.564,-1.0775,0;-1.3007,-1.7643,0;1.6455,-2.8803,0;2.1818,-4.2694,0;3.0589,-4.4571,0;4.1222,-3.4117,0;4.5222,-1.4834,0;5.2637,-2.1545,0;2.9178,-1.0115,0;-1.3017,-.2592,0;.2338,-4.1988,0;4.8618,-5.196,0;5.4107,-.6016,0;
Duplicates	ChEBI42654_t1
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000042500-0000042749/ChEBI42654_t1.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000042500-0000042749/ChEBI42654_t1.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000042500-0000042749/ChEBI42654_t1.sdf