CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI193724 (107036)

Formula C₅H₁₀O₅

MW 150.13

InChIKey WACQLQIAUWURGA-BGGKNDAXNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 20

Number_Heavy_Atoms 10

Number_Rings 0

Number_Bonds 19

Rotat_Bonds 8

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 5

HB_Donor 4

HB_Acceptor 5

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP -2.49

logP -1.9657

PSA 97.99

MR 31.1462

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -224.53862

PM7_Total_Energy_ev -2225.95295

PM7_Electronic_Energy_ev -10567.56528

PM7_Dipole_Debye 1.82092

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.817

PM7_LUMO_Energy_ev 0.62

PM7_COSMO_Area_square_ang 165.75

PM7_COSMO_Volue_cubic_ang 170.67

PM7_Electron_Affinity_ev -0.62

PM7_Ionization_Energy_ev 10.817

PM7_Energy_Gap_ev 11.437

PM7_Global_Hardness_ev 5.7185

PM7_Global_Softness_ev 0.17487103261344758

PM7_Chemical_Potential_ev -5.0985

PM7_Electronigativity_ev 5.0985

PM7_Back_Donation_Energy_ev -1.429625

PM7_Electrophilicity_ev 2.272860212468305

OPENEYE_Name 3-hydroxy-2,2-bis(hydroxymethyl)propanoic acid

SMILES C(=O)(C(CO)(CO)CO)O

Canonical_SMILES OCC(C(=O)O)(CO)CO

InChI 1/C5H10O5/c6-1-5(2-7,3-8)4(9)10/h6-8H,1-3H2,(H,9,10)/f/h9H

InChI_3D 1S/C5H10O5/c6-1-5(2-7,3-8)4(9)10/h6-8H,1-3H2,(H,9,10)

AuxInfo 1/1/N:2,3,4,1,5,8,9,10,6,7/E:(1,2,3)(6,7,8)(9,10)/F:2,3,4,1,5,8,9,10,7,6/E:(1,2,3)(6,7,8)/rA:20nCCCCCOOOOOHHHHHHHHHH/rB:;;;s1s2s3s4;d1;s1;s2;s3;s4;s2;s2;s3;s3;s4;s4;s7;s8;s9;s10;/rC:;.366,-1.366,0;-1.366,-.366,0;-1,-1.7321,0;-.5,-.866,0;1,0,0;-.5,.866,0;1.2321,-1.866,0;-2.2321,.134,0;-1.5,-2.5981,0;.616,-.933,0;.116,-1.799,0;-1.616,-.799,0;-1.116,.067,0;-.567,-1.9821,0;-1.433,-1.4821,0;-.25,1.299,0;1.6651,-1.616,0;-2.6651,-.116,0;-1.25,-3.0311,0;

Duplicates ChEBI193724

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193500-0000193749/ChEBI193724.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193500-0000193749/ChEBI193724.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193500-0000193749/ChEBI193724.sdf

Formula	C₅H₁₀O₅
MW	150.13
InChIKey	WACQLQIAUWURGA-BGGKNDAXNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	20
Number_Heavy_Atoms	10
Number_Rings	0
Number_Bonds	19
Rotat_Bonds	8
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	5
HB_Donor	4
HB_Acceptor	5
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	-2.49
logP	-1.9657
PSA	97.99
MR	31.1462
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-224.53862
PM7_Total_Energy_ev	-2225.95295
PM7_Electronic_Energy_ev	-10567.56528
PM7_Dipole_Debye	1.82092
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.817
PM7_LUMO_Energy_ev	0.62
PM7_COSMO_Area_square_ang	165.75
PM7_COSMO_Volue_cubic_ang	170.67
PM7_Electron_Affinity_ev	-0.62
PM7_Ionization_Energy_ev	10.817
PM7_Energy_Gap_ev	11.437
PM7_Global_Hardness_ev	5.7185
PM7_Global_Softness_ev	0.17487103261344758
PM7_Chemical_Potential_ev	-5.0985
PM7_Electronigativity_ev	5.0985
PM7_Back_Donation_Energy_ev	-1.429625
PM7_Electrophilicity_ev	2.272860212468305
OPENEYE_Name	3-hydroxy-2,2-bis(hydroxymethyl)propanoic acid
SMILES	C(=O)(C(CO)(CO)CO)O
Canonical_SMILES	OCC(C(=O)O)(CO)CO
InChI	1/C5H10O5/c6-1-5(2-7,3-8)4(9)10/h6-8H,1-3H2,(H,9,10)/f/h9H
InChI_3D	1S/C5H10O5/c6-1-5(2-7,3-8)4(9)10/h6-8H,1-3H2,(H,9,10)
AuxInfo	1/1/N:2,3,4,1,5,8,9,10,6,7/E:(1,2,3)(6,7,8)(9,10)/F:2,3,4,1,5,8,9,10,7,6/E:(1,2,3)(6,7,8)/rA:20nCCCCCOOOOOHHHHHHHHHH/rB:;;;s1s2s3s4;d1;s1;s2;s3;s4;s2;s2;s3;s3;s4;s4;s7;s8;s9;s10;/rC:;.366,-1.366,0;-1.366,-.366,0;-1,-1.7321,0;-.5,-.866,0;1,0,0;-.5,.866,0;1.2321,-1.866,0;-2.2321,.134,0;-1.5,-2.5981,0;.616,-.933,0;.116,-1.799,0;-1.616,-.799,0;-1.116,.067,0;-.567,-1.9821,0;-1.433,-1.4821,0;-.25,1.299,0;1.6651,-1.616,0;-2.6651,-.116,0;-1.25,-3.0311,0;
Duplicates	ChEBI193724
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193500-0000193749/ChEBI193724.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193500-0000193749/ChEBI193724.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193500-0000193749/ChEBI193724.sdf