CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI41988 (13080)

Formula C₉H₁₄N₂O₅

MW 230.22

InChIKey NVRAAJMSMZQKRW-KZFATGLANA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 30

Number_Heavy_Atoms 16

Number_Rings 2

Number_Bonds 31

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 4

ONatoms 7

HB_Donor 4

HB_Acceptor 4

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP -2.34

logP -1.769

PSA 102.26

MR 59.3621

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -181.90516

PM7_Total_Energy_ev -3142.89519

PM7_Electronic_Energy_ev -19531.00176

PM7_Dipole_Debye 5.24969

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.717

PM7_LUMO_Energy_ev 0.555

PM7_COSMO_Area_square_ang 233.06

PM7_COSMO_Volue_cubic_ang 253.82

PM7_Electron_Affinity_ev -0.555

PM7_Ionization_Energy_ev 8.717

PM7_Energy_Gap_ev 9.272

PM7_Global_Hardness_ev 4.636

PM7_Global_Softness_ev 0.21570319240724764

PM7_Chemical_Potential_ev -4.081

PM7_Electronigativity_ev 4.081

PM7_Back_Donation_Energy_ev -1.159

PM7_Electrophilicity_ev 1.7962209879206212

OPENEYE_Name 3-[(2~{R},3~{R},4~{S},5~{R})-3,4-dihydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl]-1,6-dihydropyrimidin-2-one

SMILES C1=CN(C(=O)NC1)C2C(C(C(O2)CO)O)O

Canonical_SMILES OC[C@H]1O[C@H]([C@@H]([C@@H]1O)O)N1C=CCNC1=O

InChI 1/C9H14N2O5/c12-4-5-6(13)7(14)8(16-5)11-3-1-2-10-9(11)15/h1,3,5-8,12-14H,2,4H2,(H,10,15)/f/h10H

InChI_3D 1S/C9H14N2O5/c12-4-5-6(13)7(14)8(16-5)11-3-1-2-10-9(11)15/h1,3,5-8,12-14H,2,4H2,(H,10,15)/t5-,6-,7-,8-/m1/s1

AuxInfo 1/1/N:1,4,2,9,7,5,6,8,3,10,11,16,14,15,12,13/F:m/rA:30cCCCCCCCCCNNOOOOOHHHHHHHHHHHHHH/rB:d1;;s1;;s5;s5;s6;s7;s3s4;s2s3s8;d3;s7s8;s5;s6;s9;s1;s2;s4;s4;s5;s6;s7;s8;s9;s9;s10;s14;s15;s16;/rC:;0,1.0051,0;1.7348,1.0051,0;.8674,-.4976,0;.2075,3.9942,0;1.0743,3.4926,0;-.5345,3.324,0;.8674,2.5126,0;-2.0522,2.4528,0;1.7348,0,0;.8674,1.5126,0;2.6023,1.5026,0;-.1318,2.4083,0;1.2364,5.4098,0;2.739,2.9527,0;-2.9195,1.9549,0;-.4327,-.2506,0;-.4337,1.2538,0;1.1884,-.8809,0;.5464,-.8809,0;-.1643,4.3285,0;1.2778,3.9493,0;-.8282,3.7286,0;1.3647,2.4607,0;-2.3012,2.8864,0;-1.8033,2.0191,0;2.1675,-.2506,0;1.0331,5.8666,0;3.1103,3.2875,0;-3.3519,2.206,0;

Duplicates ChEBI41988

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000041750-0000041999/ChEBI41988.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000041750-0000041999/ChEBI41988.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000041750-0000041999/ChEBI41988.sdf

Formula	C₉H₁₄N₂O₅
MW	230.22
InChIKey	NVRAAJMSMZQKRW-KZFATGLANA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	30
Number_Heavy_Atoms	16
Number_Rings	2
Number_Bonds	31
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	4
ONatoms	7
HB_Donor	4
HB_Acceptor	4
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	-2.34
logP	-1.769
PSA	102.26
MR	59.3621
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-181.90516
PM7_Total_Energy_ev	-3142.89519
PM7_Electronic_Energy_ev	-19531.00176
PM7_Dipole_Debye	5.24969
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.717
PM7_LUMO_Energy_ev	0.555
PM7_COSMO_Area_square_ang	233.06
PM7_COSMO_Volue_cubic_ang	253.82
PM7_Electron_Affinity_ev	-0.555
PM7_Ionization_Energy_ev	8.717
PM7_Energy_Gap_ev	9.272
PM7_Global_Hardness_ev	4.636
PM7_Global_Softness_ev	0.21570319240724764
PM7_Chemical_Potential_ev	-4.081
PM7_Electronigativity_ev	4.081
PM7_Back_Donation_Energy_ev	-1.159
PM7_Electrophilicity_ev	1.7962209879206212
OPENEYE_Name	3-[(2~{R},3~{R},4~{S},5~{R})-3,4-dihydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl]-1,6-dihydropyrimidin-2-one
SMILES	C1=CN(C(=O)NC1)C2C(C(C(O2)CO)O)O
Canonical_SMILES	OC[C@H]1O[C@H]([C@@H]([C@@H]1O)O)N1C=CCNC1=O
InChI	1/C9H14N2O5/c12-4-5-6(13)7(14)8(16-5)11-3-1-2-10-9(11)15/h1,3,5-8,12-14H,2,4H2,(H,10,15)/f/h10H
InChI_3D	1S/C9H14N2O5/c12-4-5-6(13)7(14)8(16-5)11-3-1-2-10-9(11)15/h1,3,5-8,12-14H,2,4H2,(H,10,15)/t5-,6-,7-,8-/m1/s1
AuxInfo	1/1/N:1,4,2,9,7,5,6,8,3,10,11,16,14,15,12,13/F:m/rA:30cCCCCCCCCCNNOOOOOHHHHHHHHHHHHHH/rB:d1;;s1;;s5;s5;s6;s7;s3s4;s2s3s8;d3;s7s8;s5;s6;s9;s1;s2;s4;s4;s5;s6;s7;s8;s9;s9;s10;s14;s15;s16;/rC:;0,1.0051,0;1.7348,1.0051,0;.8674,-.4976,0;.2075,3.9942,0;1.0743,3.4926,0;-.5345,3.324,0;.8674,2.5126,0;-2.0522,2.4528,0;1.7348,0,0;.8674,1.5126,0;2.6023,1.5026,0;-.1318,2.4083,0;1.2364,5.4098,0;2.739,2.9527,0;-2.9195,1.9549,0;-.4327,-.2506,0;-.4337,1.2538,0;1.1884,-.8809,0;.5464,-.8809,0;-.1643,4.3285,0;1.2778,3.9493,0;-.8282,3.7286,0;1.3647,2.4607,0;-2.3012,2.8864,0;-1.8033,2.0191,0;2.1675,-.2506,0;1.0331,5.8666,0;3.1103,3.2875,0;-3.3519,2.206,0;
Duplicates	ChEBI41988
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000041750-0000041999/ChEBI41988.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000041750-0000041999/ChEBI41988.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000041750-0000041999/ChEBI41988.sdf