CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI177938_s0 (94151)

Formula C₇H₁₀N₄O₃

MW 198.18

InChIKey ZGCYLVDTYUCUNV-GTWRPBDENA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 24

Number_Heavy_Atoms 14

Number_Rings 2

Number_Bonds 25

Rotat_Bonds 0

Unbranched_Chain 1

Chiral_Centers 2

ONatoms 7

HB_Donor 4

HB_Acceptor 3

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP -1.33

logP -0.0713

PSA 99.33

MR 59.8558

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -102.12967

PM7_Total_Energy_ev -2626.10884

PM7_Electronic_Energy_ev -15432.61773

PM7_Dipole_Debye 1.42467

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.219

PM7_LUMO_Energy_ev -0.4

PM7_COSMO_Area_square_ang 196.38

PM7_COSMO_Volue_cubic_ang 213.57

PM7_Electron_Affinity_ev 0.4

PM7_Ionization_Energy_ev 10.219

PM7_Energy_Gap_ev 9.819

PM7_Global_Hardness_ev 4.9095

PM7_Global_Softness_ev 0.2036867298095529

PM7_Chemical_Potential_ev -5.3095

PM7_Electronigativity_ev 5.3095

PM7_Back_Donation_Energy_ev -1.227375

PM7_Electrophilicity_ev 2.871044938384764

OPENEYE_Name (4~{S},5~{R})-4,5-dimethyl-7,9-dihydro-3~{H}-purine-2,6,8-trione

SMILES C1(=O)C2(C(NC(=O)N1)(NC(=O)N2)C)C

Canonical_SMILES O=C1NC(=O)[C@]2([C@@](N1)(C)NC(=O)N2)C

InChI 1/C7H10N4O3/c1-6-3(12)8-4(13)10-7(6,2)11-5(14)9-6/h1-2H3,(H2,9,11,14)(H2,8,10,12,13)/f/h8-11H

InChI_3D 1S/C7H10N4O3/c1-6-3(12)8-4(13)10-7(6,2)11-5(14)9-6/h1-2H3,(H2,9,11,14)(H2,8,10,12,13)/t6-,7+/m0/s1

AuxInfo 1/1/N:6,7,1,2,3,4,5,8,9,10,11,12,13,14/F:m/rA:24cCCCCCCCNNNNOOOHHHHHHHHHH/rB:;;s1;s4;s4;s5;s1s2;s3s4;s2s5;s3s5;d1;d2;d3;s6;s6;s6;s7;s7;s7;s8;s9;s10;s11;/rC:;-.868,-1.5137,0;2.4178,-1.0115,0;.868,-.5079,0;.868,-1.515,0;.9755,.4863,0;1.0474,-3.2558,0;-.868,-.5079,0;1.8258,-.1969,0;0,-2.0116,0;1.8258,-1.8263,0;0,1,0;-1.7333,-2.0149,0;3.4178,-1.0114,0;1.4726,.4325,0;.4784,.5401,0;1.0293,.9834,0;1.5448,-3.2045,0;.5501,-3.307,0;1.0987,-3.7531,0;-1.3017,-.2592,0;1.9803,.2786,0;-.0003,-2.5116,0;1.9803,-2.3018,0;

Duplicates ChEBI177938_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177750-0000177999/ChEBI177938_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177750-0000177999/ChEBI177938_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177750-0000177999/ChEBI177938_s0.sdf

Formula	C₇H₁₀N₄O₃
MW	198.18
InChIKey	ZGCYLVDTYUCUNV-GTWRPBDENA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	24
Number_Heavy_Atoms	14
Number_Rings	2
Number_Bonds	25
Rotat_Bonds	0
Unbranched_Chain	1
Chiral_Centers	2
ONatoms	7
HB_Donor	4
HB_Acceptor	3
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	-1.33
logP	-0.0713
PSA	99.33
MR	59.8558
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-102.12967
PM7_Total_Energy_ev	-2626.10884
PM7_Electronic_Energy_ev	-15432.61773
PM7_Dipole_Debye	1.42467
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.219
PM7_LUMO_Energy_ev	-0.4
PM7_COSMO_Area_square_ang	196.38
PM7_COSMO_Volue_cubic_ang	213.57
PM7_Electron_Affinity_ev	0.4
PM7_Ionization_Energy_ev	10.219
PM7_Energy_Gap_ev	9.819
PM7_Global_Hardness_ev	4.9095
PM7_Global_Softness_ev	0.2036867298095529
PM7_Chemical_Potential_ev	-5.3095
PM7_Electronigativity_ev	5.3095
PM7_Back_Donation_Energy_ev	-1.227375
PM7_Electrophilicity_ev	2.871044938384764
OPENEYE_Name	(4~{S},5~{R})-4,5-dimethyl-7,9-dihydro-3~{H}-purine-2,6,8-trione
SMILES	C1(=O)C2(C(NC(=O)N1)(NC(=O)N2)C)C
Canonical_SMILES	O=C1NC(=O)[C@]2([C@@](N1)(C)NC(=O)N2)C
InChI	1/C7H10N4O3/c1-6-3(12)8-4(13)10-7(6,2)11-5(14)9-6/h1-2H3,(H2,9,11,14)(H2,8,10,12,13)/f/h8-11H
InChI_3D	1S/C7H10N4O3/c1-6-3(12)8-4(13)10-7(6,2)11-5(14)9-6/h1-2H3,(H2,9,11,14)(H2,8,10,12,13)/t6-,7+/m0/s1
AuxInfo	1/1/N:6,7,1,2,3,4,5,8,9,10,11,12,13,14/F:m/rA:24cCCCCCCCNNNNOOOHHHHHHHHHH/rB:;;s1;s4;s4;s5;s1s2;s3s4;s2s5;s3s5;d1;d2;d3;s6;s6;s6;s7;s7;s7;s8;s9;s10;s11;/rC:;-.868,-1.5137,0;2.4178,-1.0115,0;.868,-.5079,0;.868,-1.515,0;.9755,.4863,0;1.0474,-3.2558,0;-.868,-.5079,0;1.8258,-.1969,0;0,-2.0116,0;1.8258,-1.8263,0;0,1,0;-1.7333,-2.0149,0;3.4178,-1.0114,0;1.4726,.4325,0;.4784,.5401,0;1.0293,.9834,0;1.5448,-3.2045,0;.5501,-3.307,0;1.0987,-3.7531,0;-1.3017,-.2592,0;1.9803,.2786,0;-.0003,-2.5116,0;1.9803,-2.3018,0;
Duplicates	ChEBI177938_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177750-0000177999/ChEBI177938_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177750-0000177999/ChEBI177938_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177750-0000177999/ChEBI177938_s0.sdf