CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI15934 (5279)

Formula C₉H₁₆N₄O₆

MW 276.25

InChIKey XKQZIXVJVUPORE-MNZMCXTRNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 35

Number_Heavy_Atoms 19

Number_Rings 1

Number_Bonds 35

Rotat_Bonds 10

Unbranched_Chain 2

Chiral_Centers 3

ONatoms 10

HB_Donor 8

HB_Acceptor 6

OpenEye_HB_Donors 9

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 8

Lipinski_HB_Acceptors 10

Lipinski_Violations 1

XLogP3 0

XLogP -3.99

logP -3.2135

PSA 184.69

MR 65.2687

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -233.91671

PM7_Total_Energy_ev -3838.31705

PM7_Electronic_Energy_ev -24313.75804

PM7_Dipole_Debye 5.90892

PM7_Point_Group C1

PM7_HOMO_Energy_ev -7.948

PM7_LUMO_Energy_ev -0.182

PM7_COSMO_Area_square_ang 282.89

PM7_COSMO_Volue_cubic_ang 302.23

PM7_Electron_Affinity_ev 0.182

PM7_Ionization_Energy_ev 7.948

PM7_Energy_Gap_ev 7.766

PM7_Global_Hardness_ev 3.883

PM7_Global_Softness_ev 0.25753283543651817

PM7_Chemical_Potential_ev -4.065

PM7_Electronigativity_ev 4.065

PM7_Back_Donation_Energy_ev -0.97075

PM7_Electrophilicity_ev 2.1277652588205

OPENEYE_Name 5-amino-6-[[(2~{S},3~{S},4~{R})-2,3,4,5-tetrahydroxypentyl]amino]-1~{H}-pyrimidine-2,4-dione

SMILES c1(c([nH]c(=O)[nH]c1=O)NCC(C(C(CO)O)O)O)N

Canonical_SMILES OC[C@H]([C@H]([C@H](CNc1[nH]c(=O)[nH]c(=O)c1N)O)O)O

InChI 1/C9H16N4O6/c10-5-7(12-9(19)13-8(5)18)11-1-3(15)6(17)4(16)2-14/h3-4,6,14-17H,1-2,10H2,(H3,11,12,13,18,19)/f/h11-13H

InChI_3D 1S/C9H16N4O6/c10-5-7(12-9(19)13-8(5)18)11-1-3(15)6(17)4(16)2-14/h3-4,6,14-17H,1-2,10H2,(H3,11,12,13,18,19)/t3-,4+,6-/m0/s1

AuxInfo 1/1/N:5,6,7,8,1,9,2,3,4,12,13,10,11,16,17,18,19,14,15/F:m/rA:35cCCCCCCCCCNNNNOOOOOOHHHHHHHHHHHHHHHH/rB:d1;s1;;;;s5;s6;s7s8;s2s4;s3s4;s1;s2s5;d3;d4;s6;s7;s8;s9;s5;s5;s6;s6;s7;s8;s9;s10;s11;s12;s12;s13;s16;s17;s18;s19;/rC:;0,1.0051,0;.8674,-.4976,0;1.7348,1.0051,0;-.8704,2.5026,0;-.8819,6.5026,0;-.8732,3.5026,0;-.879,5.5026,0;-.8761,4.5026,0;.8674,1.5126,0;1.7348,0,0;-.8653,-.5012,0;-.8675,1.5026,0;.8674,-1.4976,0;2.6023,1.5026,0;-.8848,7.5026,0;.1268,3.5055,0;.121,5.5055,0;-1.8761,4.4997,0;-1.3704,2.5011,0;-.3704,2.504,0;-1.3819,6.5011,0;-.3819,6.504,0;-1.3732,3.5011,0;-1.379,5.5011,0;-.3761,4.504,0;.8674,2.0126,0;2.1675,-.2506,0;-.8646,-1.0012,0;-1.2987,-.2518,0;-1.2998,1.2513,0;-1.3185,7.7513,0;.378,3.0732,0;.3697,5.9392,0;-2.1249,4.066,0;

Duplicates ChEBI15934

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015750-0000015999/ChEBI15934.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015750-0000015999/ChEBI15934.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015750-0000015999/ChEBI15934.sdf

Formula	C₉H₁₆N₄O₆
MW	276.25
InChIKey	XKQZIXVJVUPORE-MNZMCXTRNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	35
Number_Heavy_Atoms	19
Number_Rings	1
Number_Bonds	35
Rotat_Bonds	10
Unbranched_Chain	2
Chiral_Centers	3
ONatoms	10
HB_Donor	8
HB_Acceptor	6
OpenEye_HB_Donors	9
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	8
Lipinski_HB_Acceptors	10
Lipinski_Violations	1
XLogP3	0
XLogP	-3.99
logP	-3.2135
PSA	184.69
MR	65.2687
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-233.91671
PM7_Total_Energy_ev	-3838.31705
PM7_Electronic_Energy_ev	-24313.75804
PM7_Dipole_Debye	5.90892
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-7.948
PM7_LUMO_Energy_ev	-0.182
PM7_COSMO_Area_square_ang	282.89
PM7_COSMO_Volue_cubic_ang	302.23
PM7_Electron_Affinity_ev	0.182
PM7_Ionization_Energy_ev	7.948
PM7_Energy_Gap_ev	7.766
PM7_Global_Hardness_ev	3.883
PM7_Global_Softness_ev	0.25753283543651817
PM7_Chemical_Potential_ev	-4.065
PM7_Electronigativity_ev	4.065
PM7_Back_Donation_Energy_ev	-0.97075
PM7_Electrophilicity_ev	2.1277652588205
OPENEYE_Name	5-amino-6-[[(2~{S},3~{S},4~{R})-2,3,4,5-tetrahydroxypentyl]amino]-1~{H}-pyrimidine-2,4-dione
SMILES	c1(c([nH]c(=O)[nH]c1=O)NCC(C(C(CO)O)O)O)N
Canonical_SMILES	OC[C@H]([C@H]([C@H](CNc1[nH]c(=O)[nH]c(=O)c1N)O)O)O
InChI	1/C9H16N4O6/c10-5-7(12-9(19)13-8(5)18)11-1-3(15)6(17)4(16)2-14/h3-4,6,14-17H,1-2,10H2,(H3,11,12,13,18,19)/f/h11-13H
InChI_3D	1S/C9H16N4O6/c10-5-7(12-9(19)13-8(5)18)11-1-3(15)6(17)4(16)2-14/h3-4,6,14-17H,1-2,10H2,(H3,11,12,13,18,19)/t3-,4+,6-/m0/s1
AuxInfo	1/1/N:5,6,7,8,1,9,2,3,4,12,13,10,11,16,17,18,19,14,15/F:m/rA:35cCCCCCCCCCNNNNOOOOOOHHHHHHHHHHHHHHHH/rB:d1;s1;;;;s5;s6;s7s8;s2s4;s3s4;s1;s2s5;d3;d4;s6;s7;s8;s9;s5;s5;s6;s6;s7;s8;s9;s10;s11;s12;s12;s13;s16;s17;s18;s19;/rC:;0,1.0051,0;.8674,-.4976,0;1.7348,1.0051,0;-.8704,2.5026,0;-.8819,6.5026,0;-.8732,3.5026,0;-.879,5.5026,0;-.8761,4.5026,0;.8674,1.5126,0;1.7348,0,0;-.8653,-.5012,0;-.8675,1.5026,0;.8674,-1.4976,0;2.6023,1.5026,0;-.8848,7.5026,0;.1268,3.5055,0;.121,5.5055,0;-1.8761,4.4997,0;-1.3704,2.5011,0;-.3704,2.504,0;-1.3819,6.5011,0;-.3819,6.504,0;-1.3732,3.5011,0;-1.379,5.5011,0;-.3761,4.504,0;.8674,2.0126,0;2.1675,-.2506,0;-.8646,-1.0012,0;-1.2987,-.2518,0;-1.2998,1.2513,0;-1.3185,7.7513,0;.378,3.0732,0;.3697,5.9392,0;-2.1249,4.066,0;
Duplicates	ChEBI15934
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015750-0000015999/ChEBI15934.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015750-0000015999/ChEBI15934.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015750-0000015999/ChEBI15934.sdf