CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI16997_s0 (6065)

Formula C₃H₈O₂

MW 76.1

InChIKey DNIAPMSPPWPWGF-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 13

Number_Heavy_Atoms 5

Number_Rings 0

Number_Bonds 12

Rotat_Bonds 3

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 2

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP -0.8

logP -0.6405

PSA 40.46

MR 18.8586

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -98.39767

PM7_Total_Energy_ev -1067.21056

PM7_Electronic_Energy_ev -3745.66778

PM7_Dipole_Debye 2.40259

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.542

PM7_LUMO_Energy_ev 2.658

PM7_COSMO_Area_square_ang 117.14

PM7_COSMO_Volue_cubic_ang 103.11

PM7_Electron_Affinity_ev -2.658

PM7_Ionization_Energy_ev 10.542

PM7_Energy_Gap_ev 13.2

PM7_Global_Hardness_ev 6.6

PM7_Global_Softness_ev 0.15151515151515152

PM7_Chemical_Potential_ev -3.942

PM7_Electronigativity_ev 3.942

PM7_Back_Donation_Energy_ev -1.65

PM7_Electrophilicity_ev 1.1772245454545454

OPENEYE_Name (2~{S})-propane-1,2-diol

SMILES CC(CO)O

Canonical_SMILES OC[C@@H](O)C

InChI 1/C3H8O2/c1-3(5)2-4/h3-5H,2H2,1H3

InChI_3D 1S/C3H8O2/c1-3(5)2-4/h3-5H,2H2,1H3/t3-/m0/s1

AuxInfo 1/0/N:1,2,3,4,5/rA:13cCCCOOHHHHHHHH/rB:;s1s2;s2;s3;s1;s1;s1;s2;s2;s3;s4;s5;/rC:;0,2,0;0,1,0;0,3,0;-1,1,0;.5,0,0;0,-.5,0;-.5,0,0;-.5,2,0;.5,2,0;.5,1,0;-.433,3.25,0;-1.25,.567,0;

Duplicates ChEBI16997_s0;ChEBI28972;ChEBI29002;ChEBI85079_m2;ChEBI94838_m1_s0;ChEBI172727_m2_s0;ChEBI189897_m2_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/ChEBI16997_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/ChEBI16997_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/ChEBI16997_s0.sdf

Formula	C₃H₈O₂
MW	76.1
InChIKey	DNIAPMSPPWPWGF-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	13
Number_Heavy_Atoms	5
Number_Rings	0
Number_Bonds	12
Rotat_Bonds	3
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	2
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	-0.8
logP	-0.6405
PSA	40.46
MR	18.8586
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-98.39767
PM7_Total_Energy_ev	-1067.21056
PM7_Electronic_Energy_ev	-3745.66778
PM7_Dipole_Debye	2.40259
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.542
PM7_LUMO_Energy_ev	2.658
PM7_COSMO_Area_square_ang	117.14
PM7_COSMO_Volue_cubic_ang	103.11
PM7_Electron_Affinity_ev	-2.658
PM7_Ionization_Energy_ev	10.542
PM7_Energy_Gap_ev	13.2
PM7_Global_Hardness_ev	6.6
PM7_Global_Softness_ev	0.15151515151515152
PM7_Chemical_Potential_ev	-3.942
PM7_Electronigativity_ev	3.942
PM7_Back_Donation_Energy_ev	-1.65
PM7_Electrophilicity_ev	1.1772245454545454
OPENEYE_Name	(2~{S})-propane-1,2-diol
SMILES	CC(CO)O
Canonical_SMILES	OC[C@@H](O)C
InChI	1/C3H8O2/c1-3(5)2-4/h3-5H,2H2,1H3
InChI_3D	1S/C3H8O2/c1-3(5)2-4/h3-5H,2H2,1H3/t3-/m0/s1
AuxInfo	1/0/N:1,2,3,4,5/rA:13cCCCOOHHHHHHHH/rB:;s1s2;s2;s3;s1;s1;s1;s2;s2;s3;s4;s5;/rC:;0,2,0;0,1,0;0,3,0;-1,1,0;.5,0,0;0,-.5,0;-.5,0,0;-.5,2,0;.5,2,0;.5,1,0;-.433,3.25,0;-1.25,.567,0;
Duplicates	ChEBI16997_s0;ChEBI28972;ChEBI29002;ChEBI85079_m2;ChEBI94838_m1_s0;ChEBI172727_m2_s0;ChEBI189897_m2_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/ChEBI16997_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/ChEBI16997_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/ChEBI16997_s0.sdf