CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI2038 (446)

Formula C₈H₁₂N₄O₅

MW 244.21

InChIKey NMUSYJAQQFHJEW-JSGPKCTENA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 29

Number_Heavy_Atoms 17

Number_Rings 2

Number_Bonds 30

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 4

ONatoms 9

HB_Donor 4

HB_Acceptor 4

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 7

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 9

Lipinski_Violations 0

XLogP3 0

XLogP -3.17

logP -2.5868

PSA 143.72

MR 53.6428

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -155.18141

PM7_Total_Energy_ev -3365.01664

PM7_Electronic_Energy_ev -20948.97624

PM7_Dipole_Debye 6.64461

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.267

PM7_LUMO_Energy_ev -0.805

PM7_COSMO_Area_square_ang 236.18

PM7_COSMO_Volue_cubic_ang 255.9

PM7_Electron_Affinity_ev 0.805

PM7_Ionization_Energy_ev 10.267

PM7_Energy_Gap_ev 9.462

PM7_Global_Hardness_ev 4.731

PM7_Global_Softness_ev 0.2113718030014796

PM7_Chemical_Potential_ev -5.536

PM7_Electronigativity_ev 5.536

PM7_Back_Donation_Energy_ev -1.18275

PM7_Electrophilicity_ev 3.238987106320017

OPENEYE_Name 4-amino-1-[(2~{R},3~{R},4~{S},5~{R})-3,4-dihydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl]-1,3,5-triazin-2-one

SMILES c1nc(nc(=O)n1C2C(C(C(O2)CO)O)O)N

Canonical_SMILES OC[C@H]1O[C@H]([C@@H]([C@@H]1O)O)n1cnc(nc1=O)N

InChI 1/C8H12N4O5/c9-7-10-2-12(8(16)11-7)6-5(15)4(14)3(1-13)17-6/h2-6,13-15H,1H2,(H2,9,11,16)/f/h9H2

InChI_3D 1S/C8H12N4O5/c9-7-10-2-12(8(16)11-7)6-5(15)4(14)3(1-13)17-6/h2-6,13-15H,1H2,(H2,9,11,16)/t3-,4-,5-,6-/m1/s1

AuxInfo 1/1/N:8,1,6,4,5,7,2,3,12,9,10,11,17,15,16,13,14/F:m/rA:29cCCCCCCCCNNNNOOOOOHHHHHHHHHHHH/rB:;;;s4;s4;s5;s6;d1s2;d2s3;s1s3s7;s2;d3;s6s7;s4;s5;s8;s1;s4;s5;s6;s7;s8;s8;s12;s12;s15;s16;s17;/rC:;.8675,-1.5027,0;1.735,0,0;.2076,2.9893,0;1.0744,2.4877,0;-.5344,2.3191,0;.8675,1.5077,0;-2.0521,1.4479,0;0,-1.0052,0;1.735,-1.0052,0;.8675,.5077,0;.8675,-2.5027,0;2.6025,.4974,0;-.1317,1.4034,0;1.2365,4.4049,0;2.7391,1.9478,0;-2.9194,.95,0;-.4337,.2487,0;-.1642,3.3236,0;1.2779,2.9444,0;-.8281,2.7237,0;1.3648,1.4558,0;-2.3011,1.8815,0;-1.8032,1.0142,0;1.3005,-2.7527,0;.4345,-2.7527,0;1.0332,4.8617,0;3.1105,2.2826,0;-3.3518,1.2011,0;

Duplicates ChEBI2038;ChEBI94323_s0;ChEBI141077

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/ChEBI2038.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/ChEBI2038.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/ChEBI2038.sdf

Formula	C₈H₁₂N₄O₅
MW	244.21
InChIKey	NMUSYJAQQFHJEW-JSGPKCTENA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	29
Number_Heavy_Atoms	17
Number_Rings	2
Number_Bonds	30
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	4
ONatoms	9
HB_Donor	4
HB_Acceptor	4
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	7
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	9
Lipinski_Violations	0
XLogP3	0
XLogP	-3.17
logP	-2.5868
PSA	143.72
MR	53.6428
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-155.18141
PM7_Total_Energy_ev	-3365.01664
PM7_Electronic_Energy_ev	-20948.97624
PM7_Dipole_Debye	6.64461
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.267
PM7_LUMO_Energy_ev	-0.805
PM7_COSMO_Area_square_ang	236.18
PM7_COSMO_Volue_cubic_ang	255.9
PM7_Electron_Affinity_ev	0.805
PM7_Ionization_Energy_ev	10.267
PM7_Energy_Gap_ev	9.462
PM7_Global_Hardness_ev	4.731
PM7_Global_Softness_ev	0.2113718030014796
PM7_Chemical_Potential_ev	-5.536
PM7_Electronigativity_ev	5.536
PM7_Back_Donation_Energy_ev	-1.18275
PM7_Electrophilicity_ev	3.238987106320017
OPENEYE_Name	4-amino-1-[(2~{R},3~{R},4~{S},5~{R})-3,4-dihydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl]-1,3,5-triazin-2-one
SMILES	c1nc(nc(=O)n1C2C(C(C(O2)CO)O)O)N
Canonical_SMILES	OC[C@H]1O[C@H]([C@@H]([C@@H]1O)O)n1cnc(nc1=O)N
InChI	1/C8H12N4O5/c9-7-10-2-12(8(16)11-7)6-5(15)4(14)3(1-13)17-6/h2-6,13-15H,1H2,(H2,9,11,16)/f/h9H2
InChI_3D	1S/C8H12N4O5/c9-7-10-2-12(8(16)11-7)6-5(15)4(14)3(1-13)17-6/h2-6,13-15H,1H2,(H2,9,11,16)/t3-,4-,5-,6-/m1/s1
AuxInfo	1/1/N:8,1,6,4,5,7,2,3,12,9,10,11,17,15,16,13,14/F:m/rA:29cCCCCCCCCNNNNOOOOOHHHHHHHHHHHH/rB:;;;s4;s4;s5;s6;d1s2;d2s3;s1s3s7;s2;d3;s6s7;s4;s5;s8;s1;s4;s5;s6;s7;s8;s8;s12;s12;s15;s16;s17;/rC:;.8675,-1.5027,0;1.735,0,0;.2076,2.9893,0;1.0744,2.4877,0;-.5344,2.3191,0;.8675,1.5077,0;-2.0521,1.4479,0;0,-1.0052,0;1.735,-1.0052,0;.8675,.5077,0;.8675,-2.5027,0;2.6025,.4974,0;-.1317,1.4034,0;1.2365,4.4049,0;2.7391,1.9478,0;-2.9194,.95,0;-.4337,.2487,0;-.1642,3.3236,0;1.2779,2.9444,0;-.8281,2.7237,0;1.3648,1.4558,0;-2.3011,1.8815,0;-1.8032,1.0142,0;1.3005,-2.7527,0;.4345,-2.7527,0;1.0332,4.8617,0;3.1105,2.2826,0;-3.3518,1.2011,0;
Duplicates	ChEBI2038;ChEBI94323_s0;ChEBI141077
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/ChEBI2038.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/ChEBI2038.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/ChEBI2038.sdf