CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI27592_p0 (7705)

Formula C₆H₁₀N₂O₂

MW 142.16

InChIKey WQXNXVUDBPYKBA-AUDIXQRPNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 20

Number_Heavy_Atoms 10

Number_Rings 1

Number_Bonds 20

Rotat_Bonds 2

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 4

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP -3.67

logP -0.3843

PSA 61.69

MR 44.3415

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -74.23381

PM7_Total_Energy_ev -1835.20995

PM7_Electronic_Energy_ev -8987.68981

PM7_Dipole_Debye 5.26609

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.117

PM7_LUMO_Energy_ev 1.027

PM7_COSMO_Area_square_ang 173

PM7_COSMO_Volue_cubic_ang 169.95

PM7_Electron_Affinity_ev -1.027

PM7_Ionization_Energy_ev 9.117

PM7_Energy_Gap_ev 10.144

PM7_Global_Hardness_ev 5.072

PM7_Global_Softness_ev 0.1971608832807571

PM7_Chemical_Potential_ev -4.045

PM7_Electronigativity_ev 4.045

PM7_Back_Donation_Energy_ev -1.268

PM7_Electrophilicity_ev 1.6129756506309147

OPENEYE_Name (4~{S})-2-methyl-1,4,5,6-tetrahydropyrimidine-4-carboxylic acid

SMILES C1(=NC(CCN1)C(=O)O)C

Canonical_SMILES OC(=O)[C@@H]1CCNC(=N1)C

InChI 1/C6H10N2O2/c1-4-7-3-2-5(8-4)6(9)10/h5H,2-3H2,1H3,(H,7,8)(H,9,10)/f/h7,9H

InChI_3D 1S/C6H10N2O2/c1-4-7-3-2-5(8-4)6(9)10/h5H,2-3H2,1H3,(H,7,8)(H,9,10)/t5-/m0/s1

AuxInfo 1/1/N:6,3,4,1,5,2,8,7,9,10/E:(9,10)/F:6,3,4,1,5,2,8,7,10,9/rA:20cCCCCCCNNOOHHHHHHHHHH/rB:;;s3;s2s3;s1;d1s5;s1s4;d2;s2;s3;s3;s4;s4;s5;s6;s6;s6;s8;s10;/rC:1.7348,1.0051,0;1.5095,-1.2642,0;;0,1.0051,0;.8674,-.4976,0;3.2529,1.8757,0;1.7348,0,0;.8674,1.5126,0;1.1666,-2.2036,0;2.4944,-1.0915,0;-.1701,-.4702,0;-.4925,.0864,0;-.4922,.9173,0;-.1728,1.4743,0;.5464,-.8809,0;3.0041,2.3095,0;3.5016,1.442,0;3.6866,2.1245,0;.8674,2.0126,0;2.8155,-1.4748,0;

Duplicates ChEBI27592_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027500-0000027749/ChEBI27592_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027500-0000027749/ChEBI27592_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027500-0000027749/ChEBI27592_p0.sdf

Formula	C₆H₁₀N₂O₂
MW	142.16
InChIKey	WQXNXVUDBPYKBA-AUDIXQRPNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	20
Number_Heavy_Atoms	10
Number_Rings	1
Number_Bonds	20
Rotat_Bonds	2
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	4
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	-3.67
logP	-0.3843
PSA	61.69
MR	44.3415
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-74.23381
PM7_Total_Energy_ev	-1835.20995
PM7_Electronic_Energy_ev	-8987.68981
PM7_Dipole_Debye	5.26609
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.117
PM7_LUMO_Energy_ev	1.027
PM7_COSMO_Area_square_ang	173
PM7_COSMO_Volue_cubic_ang	169.95
PM7_Electron_Affinity_ev	-1.027
PM7_Ionization_Energy_ev	9.117
PM7_Energy_Gap_ev	10.144
PM7_Global_Hardness_ev	5.072
PM7_Global_Softness_ev	0.1971608832807571
PM7_Chemical_Potential_ev	-4.045
PM7_Electronigativity_ev	4.045
PM7_Back_Donation_Energy_ev	-1.268
PM7_Electrophilicity_ev	1.6129756506309147
OPENEYE_Name	(4~{S})-2-methyl-1,4,5,6-tetrahydropyrimidine-4-carboxylic acid
SMILES	C1(=NC(CCN1)C(=O)O)C
Canonical_SMILES	OC(=O)[C@@H]1CCNC(=N1)C
InChI	1/C6H10N2O2/c1-4-7-3-2-5(8-4)6(9)10/h5H,2-3H2,1H3,(H,7,8)(H,9,10)/f/h7,9H
InChI_3D	1S/C6H10N2O2/c1-4-7-3-2-5(8-4)6(9)10/h5H,2-3H2,1H3,(H,7,8)(H,9,10)/t5-/m0/s1
AuxInfo	1/1/N:6,3,4,1,5,2,8,7,9,10/E:(9,10)/F:6,3,4,1,5,2,8,7,10,9/rA:20cCCCCCCNNOOHHHHHHHHHH/rB:;;s3;s2s3;s1;d1s5;s1s4;d2;s2;s3;s3;s4;s4;s5;s6;s6;s6;s8;s10;/rC:1.7348,1.0051,0;1.5095,-1.2642,0;;0,1.0051,0;.8674,-.4976,0;3.2529,1.8757,0;1.7348,0,0;.8674,1.5126,0;1.1666,-2.2036,0;2.4944,-1.0915,0;-.1701,-.4702,0;-.4925,.0864,0;-.4922,.9173,0;-.1728,1.4743,0;.5464,-.8809,0;3.0041,2.3095,0;3.5016,1.442,0;3.6866,2.1245,0;.8674,2.0126,0;2.8155,-1.4748,0;
Duplicates	ChEBI27592_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027500-0000027749/ChEBI27592_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027500-0000027749/ChEBI27592_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027500-0000027749/ChEBI27592_p0.sdf