CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI180970_s0 (96716)

Formula C₄H₁₀O₃

MW 106.12

InChIKey PSJBSUHYCGQTHZ-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 17

Number_Heavy_Atoms 7

Number_Rings 0

Number_Bonds 16

Rotat_Bonds 5

Unbranched_Chain 3

Chiral_Centers 1

ONatoms 3

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP -1.23

logP -1.014

PSA 49.69

MR 24.7506

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -129.62656

PM7_Total_Energy_ev -1511.8009

PM7_Electronic_Energy_ev -6104.2907

PM7_Dipole_Debye 4.15412

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.971

PM7_LUMO_Energy_ev 1.969

PM7_COSMO_Area_square_ang 148.41

PM7_COSMO_Volue_cubic_ang 136.38

PM7_Electron_Affinity_ev -1.969

PM7_Ionization_Energy_ev 9.971

PM7_Energy_Gap_ev 11.94

PM7_Global_Hardness_ev 5.97

PM7_Global_Softness_ev 0.16750418760469013

PM7_Chemical_Potential_ev -4.001

PM7_Electronigativity_ev 4.001

PM7_Back_Donation_Energy_ev -1.4925

PM7_Electrophilicity_ev 1.3407036013400335

OPENEYE_Name (2~{S})-3-methoxypropane-1,2-diol

SMILES COCC(CO)O

Canonical_SMILES COC[C@H](CO)O

InChI 1/C4H10O3/c1-7-3-4(6)2-5/h4-6H,2-3H2,1H3

InChI_3D 1S/C4H10O3/c1-7-3-4(6)2-5/h4-6H,2-3H2,1H3/t4-/m0/s1

AuxInfo 1/0/N:1,2,3,4,5,6,7/rA:17cCCCCOOOHHHHHHHHHH/rB:;;s2s3;s2;s4;s1s3;s1;s1;s1;s2;s2;s3;s3;s4;s5;s6;/rC:;0,4,0;0,2,0;0,3,0;0,5,0;1,3,0;0,1,0;.5,0,0;0,-.5,0;-.5,0,0;-.5,4,0;.5,4,0;.5,2,0;-.5,2,0;-.5,3,0;-.433,5.25,0;1.25,3.433,0;

Duplicates ChEBI180970_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180750-0000180999/ChEBI180970_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180750-0000180999/ChEBI180970_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180750-0000180999/ChEBI180970_s0.sdf

Formula	C₄H₁₀O₃
MW	106.12
InChIKey	PSJBSUHYCGQTHZ-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	17
Number_Heavy_Atoms	7
Number_Rings	0
Number_Bonds	16
Rotat_Bonds	5
Unbranched_Chain	3
Chiral_Centers	1
ONatoms	3
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	-1.23
logP	-1.014
PSA	49.69
MR	24.7506
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-129.62656
PM7_Total_Energy_ev	-1511.8009
PM7_Electronic_Energy_ev	-6104.2907
PM7_Dipole_Debye	4.15412
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.971
PM7_LUMO_Energy_ev	1.969
PM7_COSMO_Area_square_ang	148.41
PM7_COSMO_Volue_cubic_ang	136.38
PM7_Electron_Affinity_ev	-1.969
PM7_Ionization_Energy_ev	9.971
PM7_Energy_Gap_ev	11.94
PM7_Global_Hardness_ev	5.97
PM7_Global_Softness_ev	0.16750418760469013
PM7_Chemical_Potential_ev	-4.001
PM7_Electronigativity_ev	4.001
PM7_Back_Donation_Energy_ev	-1.4925
PM7_Electrophilicity_ev	1.3407036013400335
OPENEYE_Name	(2~{S})-3-methoxypropane-1,2-diol
SMILES	COCC(CO)O
Canonical_SMILES	COC[C@H](CO)O
InChI	1/C4H10O3/c1-7-3-4(6)2-5/h4-6H,2-3H2,1H3
InChI_3D	1S/C4H10O3/c1-7-3-4(6)2-5/h4-6H,2-3H2,1H3/t4-/m0/s1
AuxInfo	1/0/N:1,2,3,4,5,6,7/rA:17cCCCCOOOHHHHHHHHHH/rB:;;s2s3;s2;s4;s1s3;s1;s1;s1;s2;s2;s3;s3;s4;s5;s6;/rC:;0,4,0;0,2,0;0,3,0;0,5,0;1,3,0;0,1,0;.5,0,0;0,-.5,0;-.5,0,0;-.5,4,0;.5,4,0;.5,2,0;-.5,2,0;-.5,3,0;-.433,5.25,0;1.25,3.433,0;
Duplicates	ChEBI180970_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180750-0000180999/ChEBI180970_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180750-0000180999/ChEBI180970_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180750-0000180999/ChEBI180970_s0.sdf