CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI190085_s0 (104185)

Formula C₈H₁₀N₂O₂

MW 166.18

InChIKey MUBSMKHUHLQYNZ-WXRBYKJCNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 22

Number_Heavy_Atoms 12

Number_Rings 1

Number_Bonds 22

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 4

HB_Donor 1

HB_Acceptor 4

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP -0.3

logP 0.7398

PSA 63.08

MR 43.1908

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -61.30132

PM7_Total_Energy_ev -2080.81565

PM7_Electronic_Energy_ev -10771.73767

PM7_Dipole_Debye 3.47305

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.509

PM7_LUMO_Energy_ev -0.735

PM7_COSMO_Area_square_ang 196.43

PM7_COSMO_Volue_cubic_ang 203.32

PM7_Electron_Affinity_ev 0.735

PM7_Ionization_Energy_ev 10.509

PM7_Energy_Gap_ev 9.774

PM7_Global_Hardness_ev 4.887

PM7_Global_Softness_ev 0.2046245140167792

PM7_Chemical_Potential_ev -5.622

PM7_Electronigativity_ev 5.622

PM7_Back_Donation_Energy_ev -1.22175

PM7_Electrophilicity_ev 3.233771639042357

OPENEYE_Name (2~{R})-2-methyl-3-pyrimidin-2-yl-propanoic acid

SMILES c1cnc(nc1)CC(C(=O)O)C

Canonical_SMILES C[C@@H](C(=O)O)Cc1ncccn1

InChI 1/C8H10N2O2/c1-6(8(11)12)5-7-9-3-2-4-10-7/h2-4,6H,5H2,1H3,(H,11,12)/f/h11H

InChI_3D 1S/C8H10N2O2/c1-6(8(11)12)5-7-9-3-2-4-10-7/h2-4,6H,5H2,1H3,(H,11,12)/t6-/m1/s1

AuxInfo 1/1/N:6,1,2,3,7,8,4,5,9,10,11,12/E:(3,4)(9,10)(11,12)/F:6,1,2,3,7,8,4,5,9,10,12,11/E:(3,4)(9,10)/rA:22cCCCCCCCCNNOOHHHHHHHHHH/rB:d1;s1;;;;s4;s5s6s7;s2d4;d3s4;d5;s5;s1;s2;s3;s6;s6;s6;s7;s7;s8;s12;/rC:;0,1.0051,0;.8674,-.4976,0;1.7348,1.0051,0;3.9672,1.1326,0;4.3372,2.4976,0;2.6023,1.5026,0;3.4697,2.0001,0;.8674,1.5126,0;1.7348,0,0;4.9672,1.1297,0;3.4647,.268,0;-.4327,-.2506,0;-.4337,1.2538,0;.8674,-.9976,0;4.5859,2.0639,0;4.0885,2.9313,0;4.7709,2.7463,0;2.851,1.0689,0;2.3535,1.9363,0;3.221,2.4338,0;3.7135,-.1657,0;

Duplicates ChEBI190085_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190000-0000190249/ChEBI190085_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190000-0000190249/ChEBI190085_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190000-0000190249/ChEBI190085_s0.sdf

Formula	C₈H₁₀N₂O₂
MW	166.18
InChIKey	MUBSMKHUHLQYNZ-WXRBYKJCNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	22
Number_Heavy_Atoms	12
Number_Rings	1
Number_Bonds	22
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	4
HB_Donor	1
HB_Acceptor	4
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	-0.3
logP	0.7398
PSA	63.08
MR	43.1908
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-61.30132
PM7_Total_Energy_ev	-2080.81565
PM7_Electronic_Energy_ev	-10771.73767
PM7_Dipole_Debye	3.47305
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.509
PM7_LUMO_Energy_ev	-0.735
PM7_COSMO_Area_square_ang	196.43
PM7_COSMO_Volue_cubic_ang	203.32
PM7_Electron_Affinity_ev	0.735
PM7_Ionization_Energy_ev	10.509
PM7_Energy_Gap_ev	9.774
PM7_Global_Hardness_ev	4.887
PM7_Global_Softness_ev	0.2046245140167792
PM7_Chemical_Potential_ev	-5.622
PM7_Electronigativity_ev	5.622
PM7_Back_Donation_Energy_ev	-1.22175
PM7_Electrophilicity_ev	3.233771639042357
OPENEYE_Name	(2~{R})-2-methyl-3-pyrimidin-2-yl-propanoic acid
SMILES	c1cnc(nc1)CC(C(=O)O)C
Canonical_SMILES	C[C@@H](C(=O)O)Cc1ncccn1
InChI	1/C8H10N2O2/c1-6(8(11)12)5-7-9-3-2-4-10-7/h2-4,6H,5H2,1H3,(H,11,12)/f/h11H
InChI_3D	1S/C8H10N2O2/c1-6(8(11)12)5-7-9-3-2-4-10-7/h2-4,6H,5H2,1H3,(H,11,12)/t6-/m1/s1
AuxInfo	1/1/N:6,1,2,3,7,8,4,5,9,10,11,12/E:(3,4)(9,10)(11,12)/F:6,1,2,3,7,8,4,5,9,10,12,11/E:(3,4)(9,10)/rA:22cCCCCCCCCNNOOHHHHHHHHHH/rB:d1;s1;;;;s4;s5s6s7;s2d4;d3s4;d5;s5;s1;s2;s3;s6;s6;s6;s7;s7;s8;s12;/rC:;0,1.0051,0;.8674,-.4976,0;1.7348,1.0051,0;3.9672,1.1326,0;4.3372,2.4976,0;2.6023,1.5026,0;3.4697,2.0001,0;.8674,1.5126,0;1.7348,0,0;4.9672,1.1297,0;3.4647,.268,0;-.4327,-.2506,0;-.4337,1.2538,0;.8674,-.9976,0;4.5859,2.0639,0;4.0885,2.9313,0;4.7709,2.7463,0;2.851,1.0689,0;2.3535,1.9363,0;3.221,2.4338,0;3.7135,-.1657,0;
Duplicates	ChEBI190085_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190000-0000190249/ChEBI190085_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190000-0000190249/ChEBI190085_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190000-0000190249/ChEBI190085_s0.sdf