CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI29127_s0_p7 (8595)

Formula C₄H₈N₃O₃

MW 146.13

InChIKey KJFJEAILAVCIQJ-JJZFDIGNNA-O

Entry_Date 2023-11-01

Net_Charge 1

Number_Atoms 18

Number_Heavy_Atoms 10

Number_Rings 1

Number_Bonds 18

Rotat_Bonds 2

Unbranched_Chain 1

Chiral_Centers 2

ONatoms 6

HB_Donor 4

HB_Acceptor 3

OpenEye_HB_Donors 6

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP -3.15

logP -1.575

PSA 119.43

MR 39.5384

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 51.05612

PM7_Total_Energy_ev -2037.00049

PM7_Electronic_Energy_ev -9726.709

PM7_Dipole_Debye 6.50991

PM7_Point_Group C1

PM7_HOMO_Energy_ev -14.681

PM7_LUMO_Energy_ev -5.809

PM7_COSMO_Area_square_ang 158.45

PM7_COSMO_Volue_cubic_ang 154.54

PM7_Electron_Affinity_ev 5.809

PM7_Ionization_Energy_ev 14.681

PM7_Energy_Gap_ev 8.872

PM7_Global_Hardness_ev 4.436

PM7_Global_Softness_ev 0.2254283137962128

PM7_Chemical_Potential_ev -10.245

PM7_Electronigativity_ev 10.245

PM7_Back_Donation_Energy_ev -1.109

PM7_Electrophilicity_ev 11.83048072587917

OPENEYE_Name (5~{R},6~{R})-4-amino-5,6-dihydroxy-5,6-dihydro-1~{H}-pyrimidin-3-ium-2-one

SMILES C1(=[NH+]C(=O)NC(C1O)O)N

Canonical_SMILES NC1=[NH]C(=O)N[C@@H]([C@@H]1O)O

InChI 1/C4H7N3O3/c5-2-1(8)3(9)7-4(10)6-2/h1,3,8-9H,(H3,5,6,7,10)/p+1/fC4H8N3O3/h6-7H,5H2/q+1

InChI_3D 1S/C4H8N3O3/c5-2-1(8)3(9)7-4(10)6-2/h1,3,6,8-9H,5H2,(H,7,10)/t1-,3-/m1/s1

AuxInfo 1/1/N:3,1,4,2,7,5,6,9,10,8/F:m/rA:18cCCCCN+NNOOOHHHHHHHH/rB:;s1;s3;d1s2;s2s4;s1;d2;s3;s4;s3;s4;s6;s7;s7;s9;s10;s5;/rC:0,1.0051,0;1.7348,1.0051,0;;.8674,-.4976,0;.8674,1.5126,0;1.7348,0,0;-.8675,1.5026,0;2.6023,1.5026,0;-.5955,-1.6456,0;1.5095,-1.2642,0;-.4925,.0864,0;.5464,-.8809,0;2.1675,-.2506,0;-.8689,2.0026,0;-1.2998,1.2513,0;-1.0877,-1.7333,0;1.338,-1.7339,0;.8674,2.0126,0;

Duplicates ChEBI29127_s0_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000029000-0000029249/ChEBI29127_s0_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000029000-0000029249/ChEBI29127_s0_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000029000-0000029249/ChEBI29127_s0_p7.sdf

Formula	C₄H₈N₃O₃
MW	146.13
InChIKey	KJFJEAILAVCIQJ-JJZFDIGNNA-O
Entry_Date	2023-11-01
Net_Charge	1
Number_Atoms	18
Number_Heavy_Atoms	10
Number_Rings	1
Number_Bonds	18
Rotat_Bonds	2
Unbranched_Chain	1
Chiral_Centers	2
ONatoms	6
HB_Donor	4
HB_Acceptor	3
OpenEye_HB_Donors	6
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	-3.15
logP	-1.575
PSA	119.43
MR	39.5384
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	51.05612
PM7_Total_Energy_ev	-2037.00049
PM7_Electronic_Energy_ev	-9726.709
PM7_Dipole_Debye	6.50991
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-14.681
PM7_LUMO_Energy_ev	-5.809
PM7_COSMO_Area_square_ang	158.45
PM7_COSMO_Volue_cubic_ang	154.54
PM7_Electron_Affinity_ev	5.809
PM7_Ionization_Energy_ev	14.681
PM7_Energy_Gap_ev	8.872
PM7_Global_Hardness_ev	4.436
PM7_Global_Softness_ev	0.2254283137962128
PM7_Chemical_Potential_ev	-10.245
PM7_Electronigativity_ev	10.245
PM7_Back_Donation_Energy_ev	-1.109
PM7_Electrophilicity_ev	11.83048072587917
OPENEYE_Name	(5~{R},6~{R})-4-amino-5,6-dihydroxy-5,6-dihydro-1~{H}-pyrimidin-3-ium-2-one
SMILES	C1(=[NH+]C(=O)NC(C1O)O)N
Canonical_SMILES	NC1=[NH]C(=O)N[C@@H]([C@@H]1O)O
InChI	1/C4H7N3O3/c5-2-1(8)3(9)7-4(10)6-2/h1,3,8-9H,(H3,5,6,7,10)/p+1/fC4H8N3O3/h6-7H,5H2/q+1
InChI_3D	1S/C4H8N3O3/c5-2-1(8)3(9)7-4(10)6-2/h1,3,6,8-9H,5H2,(H,7,10)/t1-,3-/m1/s1
AuxInfo	1/1/N:3,1,4,2,7,5,6,9,10,8/F:m/rA:18cCCCCN+NNOOOHHHHHHHH/rB:;s1;s3;d1s2;s2s4;s1;d2;s3;s4;s3;s4;s6;s7;s7;s9;s10;s5;/rC:0,1.0051,0;1.7348,1.0051,0;;.8674,-.4976,0;.8674,1.5126,0;1.7348,0,0;-.8675,1.5026,0;2.6023,1.5026,0;-.5955,-1.6456,0;1.5095,-1.2642,0;-.4925,.0864,0;.5464,-.8809,0;2.1675,-.2506,0;-.8689,2.0026,0;-1.2998,1.2513,0;-1.0877,-1.7333,0;1.338,-1.7339,0;.8674,2.0126,0;
Duplicates	ChEBI29127_s0_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000029000-0000029249/ChEBI29127_s0_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000029000-0000029249/ChEBI29127_s0_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000029000-0000029249/ChEBI29127_s0_p7.sdf