CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI23774 (7433)

Formula C₉H₁₄N₂O₆

MW 246.22

InChIKey ZPTBLXKRQACLCR-KZFATGLANA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 31

Number_Heavy_Atoms 17

Number_Rings 2

Number_Bonds 32

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 4

ONatoms 8

HB_Donor 4

HB_Acceptor 5

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP -2.74

logP -2.366

PSA 119.33

MR 60.0361

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -243.85686

PM7_Total_Energy_ev -3439.07855

PM7_Electronic_Energy_ev -21605.79541

PM7_Dipole_Debye 7.34069

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.801

PM7_LUMO_Energy_ev 0.168

PM7_COSMO_Area_square_ang 242.07

PM7_COSMO_Volue_cubic_ang 267.49

PM7_Electron_Affinity_ev -0.168

PM7_Ionization_Energy_ev 9.801

PM7_Energy_Gap_ev 9.969

PM7_Global_Hardness_ev 4.9845

PM7_Global_Softness_ev 0.20062192797672784

PM7_Chemical_Potential_ev -4.8165

PM7_Electronigativity_ev 4.8165

PM7_Back_Donation_Energy_ev -1.246125

PM7_Electrophilicity_ev 2.3270811766476074

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

SMILES C1(=O)CCN(C(=O)N1)C2C(C(C(O2)CO)O)O

Canonical_SMILES OC[C@H]1O[C@H]([C@@H]([C@@H]1O)O)N1CCC(=O)NC1=O

InChI 1/C9H14N2O6/c12-3-4-6(14)7(15)8(17-4)11-2-1-5(13)10-9(11)16/h4,6-8,12,14-15H,1-3H2,(H,10,13,16)/f/h10H

InChI_3D 1S/C9H14N2O6/c12-3-4-6(14)7(15)8(17-4)11-2-1-5(13)10-9(11)16/h4,6-8,12,14-15H,1-3H2,(H,10,13,16)/t4-,6-,7-,8-/m1/s1

AuxInfo 1/1/N:3,4,9,7,1,5,6,8,2,10,11,17,12,15,16,13,14/F:m/rA:31cCCCCCCCCCNNOOOOOOHHHHHHHHHHHHHH/rB:;s1;s3;;s5;s5;s6;s7;s1s2;s2s4s8;d1;d2;s7s8;s5;s6;s9;s3;s3;s4;s4;s5;s6;s7;s8;s9;s9;s10;s15;s16;s17;/rC:0,1.0051,0;1.7348,1.0051,0;;.8674,-.4976,0;4.213,-.6728,0;3.3444,-1.1714,0;4.0049,.3053,0;2.6001,-.5012,0;4.0117,2.0553,0;.8674,1.5126,0;1.7348,0,0;-.8675,1.5026,0;2.6023,1.5026,0;3.0106,.4157,0;4.9222,-2.2726,0;2.0429,-2.3413,0;4.0155,3.0552,0;-.1701,-.4702,0;-.4925,.0864,0;1.1884,-.8809,0;.5464,-.8809,0;4.6886,-.5186,0;3.6376,-1.5764,0;4.5023,.3566,0;2.306,-.9055,0;4.5117,2.0533,0;3.5117,2.0572,0;.8674,2.0126,0;5.4194,-2.3256,0;2.1465,-2.8305,0;4.4495,3.3036,0;

Duplicates ChEBI23774

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000023750-0000023999/ChEBI23774.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000023750-0000023999/ChEBI23774.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000023750-0000023999/ChEBI23774.sdf

Formula	C₉H₁₄N₂O₆
MW	246.22
InChIKey	ZPTBLXKRQACLCR-KZFATGLANA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	31
Number_Heavy_Atoms	17
Number_Rings	2
Number_Bonds	32
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	4
ONatoms	8
HB_Donor	4
HB_Acceptor	5
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	-2.74
logP	-2.366
PSA	119.33
MR	60.0361
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-243.85686
PM7_Total_Energy_ev	-3439.07855
PM7_Electronic_Energy_ev	-21605.79541
PM7_Dipole_Debye	7.34069
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.801
PM7_LUMO_Energy_ev	0.168
PM7_COSMO_Area_square_ang	242.07
PM7_COSMO_Volue_cubic_ang	267.49
PM7_Electron_Affinity_ev	-0.168
PM7_Ionization_Energy_ev	9.801
PM7_Energy_Gap_ev	9.969
PM7_Global_Hardness_ev	4.9845
PM7_Global_Softness_ev	0.20062192797672784
PM7_Chemical_Potential_ev	-4.8165
PM7_Electronigativity_ev	4.8165
PM7_Back_Donation_Energy_ev	-1.246125
PM7_Electrophilicity_ev	2.3270811766476074
OPENEYE_Name	1-[(2~{R},3~{R},4~{S},5~{R})-3,4-dihydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl]hexahydropyrimidine-2,4-dione
SMILES	C1(=O)CCN(C(=O)N1)C2C(C(C(O2)CO)O)O
Canonical_SMILES	OC[C@H]1O[C@H]([C@@H]([C@@H]1O)O)N1CCC(=O)NC1=O
InChI	1/C9H14N2O6/c12-3-4-6(14)7(15)8(17-4)11-2-1-5(13)10-9(11)16/h4,6-8,12,14-15H,1-3H2,(H,10,13,16)/f/h10H
InChI_3D	1S/C9H14N2O6/c12-3-4-6(14)7(15)8(17-4)11-2-1-5(13)10-9(11)16/h4,6-8,12,14-15H,1-3H2,(H,10,13,16)/t4-,6-,7-,8-/m1/s1
AuxInfo	1/1/N:3,4,9,7,1,5,6,8,2,10,11,17,12,15,16,13,14/F:m/rA:31cCCCCCCCCCNNOOOOOOHHHHHHHHHHHHHH/rB:;s1;s3;;s5;s5;s6;s7;s1s2;s2s4s8;d1;d2;s7s8;s5;s6;s9;s3;s3;s4;s4;s5;s6;s7;s8;s9;s9;s10;s15;s16;s17;/rC:0,1.0051,0;1.7348,1.0051,0;;.8674,-.4976,0;4.213,-.6728,0;3.3444,-1.1714,0;4.0049,.3053,0;2.6001,-.5012,0;4.0117,2.0553,0;.8674,1.5126,0;1.7348,0,0;-.8675,1.5026,0;2.6023,1.5026,0;3.0106,.4157,0;4.9222,-2.2726,0;2.0429,-2.3413,0;4.0155,3.0552,0;-.1701,-.4702,0;-.4925,.0864,0;1.1884,-.8809,0;.5464,-.8809,0;4.6886,-.5186,0;3.6376,-1.5764,0;4.5023,.3566,0;2.306,-.9055,0;4.5117,2.0533,0;3.5117,2.0572,0;.8674,2.0126,0;5.4194,-2.3256,0;2.1465,-2.8305,0;4.4495,3.3036,0;
Duplicates	ChEBI23774
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000023750-0000023999/ChEBI23774.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000023750-0000023999/ChEBI23774.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000023750-0000023999/ChEBI23774.sdf