CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI183866 (98622)

Formula C₉H₁₂N₂O₄

MW 212.2

InChIKey BTOTXLJHDSNXMW-KZFATGLANA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 27

Number_Heavy_Atoms 15

Number_Rings 2

Number_Bonds 28

Rotat_Bonds 3

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 6

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP -0.95

logP -0.7935

PSA 84.32

MR 51.9455

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -152.26844

PM7_Total_Energy_ev -2821.48324

PM7_Electronic_Energy_ev -16511.93946

PM7_Dipole_Debye 6.28709

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.796

PM7_LUMO_Energy_ev -0.352

PM7_COSMO_Area_square_ang 222.3

PM7_COSMO_Volue_cubic_ang 238.72

PM7_Electron_Affinity_ev 0.352

PM7_Ionization_Energy_ev 9.796

PM7_Energy_Gap_ev 9.444

PM7_Global_Hardness_ev 4.722

PM7_Global_Softness_ev 0.2117746717492588

PM7_Chemical_Potential_ev -5.074

PM7_Electronigativity_ev 5.074

PM7_Back_Donation_Energy_ev -1.1805

PM7_Electrophilicity_ev 2.72611986446421

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

SMILES c1cn(c(=O)[nH]c1=O)C2CCC(O2)CO

Canonical_SMILES OC[C@@H]1CC[C@@H](O1)n1ccc(=O)[nH]c1=O

InChI 1/C9H12N2O4/c12-5-6-1-2-8(15-6)11-4-3-7(13)10-9(11)14/h3-4,6,8,12H,1-2,5H2,(H,10,13,14)/f/h10H

InChI_3D 1S/C9H12N2O4/c12-5-6-1-2-8(15-6)11-4-3-7(13)10-9(11)14/h3-4,6,8,12H,1-2,5H2,(H,10,13,14)/t6-,8+/m0/s1

AuxInfo 1/1/N:5,6,1,2,9,7,3,8,4,10,11,15,12,13,14/F:m/rA:27cCCCCCCCCCNNOOOOHHHHHHHHHHHH/rB:d1;s1;;;s5;s5;s6;s7;s3s4;s2s4s8;d3;d4;s7s8;s9;s1;s2;s5;s5;s6;s6;s7;s8;s9;s9;s10;s15;/rC:;0,1.0051,0;.8674,-.4976,0;1.7348,1.0051,0;.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;.8674,-1.4976,0;2.6023,1.5026,0;-.1318,2.4083,0;-2.9195,1.9549,0;-.4327,-.2506,0;-.4337,1.2538,0;.5015,4.3987,0;-.1643,4.3285,0;1.5499,3.3383,0;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;-3.3519,2.206,0;

Duplicates ChEBI183866

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183750-0000183999/ChEBI183866.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183750-0000183999/ChEBI183866.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183750-0000183999/ChEBI183866.sdf

Formula	C₉H₁₂N₂O₄
MW	212.2
InChIKey	BTOTXLJHDSNXMW-KZFATGLANA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	27
Number_Heavy_Atoms	15
Number_Rings	2
Number_Bonds	28
Rotat_Bonds	3
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	6
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	-0.95
logP	-0.7935
PSA	84.32
MR	51.9455
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-152.26844
PM7_Total_Energy_ev	-2821.48324
PM7_Electronic_Energy_ev	-16511.93946
PM7_Dipole_Debye	6.28709
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.796
PM7_LUMO_Energy_ev	-0.352
PM7_COSMO_Area_square_ang	222.3
PM7_COSMO_Volue_cubic_ang	238.72
PM7_Electron_Affinity_ev	0.352
PM7_Ionization_Energy_ev	9.796
PM7_Energy_Gap_ev	9.444
PM7_Global_Hardness_ev	4.722
PM7_Global_Softness_ev	0.2117746717492588
PM7_Chemical_Potential_ev	-5.074
PM7_Electronigativity_ev	5.074
PM7_Back_Donation_Energy_ev	-1.1805
PM7_Electrophilicity_ev	2.72611986446421
OPENEYE_Name	1-[(2~{R},5~{S})-5-(hydroxymethyl)tetrahydrofuran-2-yl]pyrimidine-2,4-dione
SMILES	c1cn(c(=O)[nH]c1=O)C2CCC(O2)CO
Canonical_SMILES	OC[C@@H]1CC[C@@H](O1)n1ccc(=O)[nH]c1=O
InChI	1/C9H12N2O4/c12-5-6-1-2-8(15-6)11-4-3-7(13)10-9(11)14/h3-4,6,8,12H,1-2,5H2,(H,10,13,14)/f/h10H
InChI_3D	1S/C9H12N2O4/c12-5-6-1-2-8(15-6)11-4-3-7(13)10-9(11)14/h3-4,6,8,12H,1-2,5H2,(H,10,13,14)/t6-,8+/m0/s1
AuxInfo	1/1/N:5,6,1,2,9,7,3,8,4,10,11,15,12,13,14/F:m/rA:27cCCCCCCCCCNNOOOOHHHHHHHHHHHH/rB:d1;s1;;;s5;s5;s6;s7;s3s4;s2s4s8;d3;d4;s7s8;s9;s1;s2;s5;s5;s6;s6;s7;s8;s9;s9;s10;s15;/rC:;0,1.0051,0;.8674,-.4976,0;1.7348,1.0051,0;.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;.8674,-1.4976,0;2.6023,1.5026,0;-.1318,2.4083,0;-2.9195,1.9549,0;-.4327,-.2506,0;-.4337,1.2538,0;.5015,4.3987,0;-.1643,4.3285,0;1.5499,3.3383,0;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;-3.3519,2.206,0;
Duplicates	ChEBI183866
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183750-0000183999/ChEBI183866.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183750-0000183999/ChEBI183866.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183750-0000183999/ChEBI183866.sdf