CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI191039 (104901)

Formula C₇H₁₄O₃

MW 146.19

InChIKey BGFBWRWYROQISE-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 24

Number_Heavy_Atoms 10

Number_Rings 1

Number_Bonds 24

Rotat_Bonds 3

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 3

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 0.13

logP 0.3794

PSA 38.69

MR 36.7208

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -136.56165

PM7_Total_Energy_ev -1934.66161

PM7_Electronic_Energy_ev -10349.3055

PM7_Dipole_Debye 1.80111

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.173

PM7_LUMO_Energy_ev 2.06

PM7_COSMO_Area_square_ang 175.13

PM7_COSMO_Volue_cubic_ang 185.78

PM7_Electron_Affinity_ev -2.06

PM7_Ionization_Energy_ev 10.173

PM7_Energy_Gap_ev 12.233

PM7_Global_Hardness_ev 6.1165

PM7_Global_Softness_ev 0.16349219324777242

PM7_Chemical_Potential_ev -4.0565

PM7_Electronigativity_ev 4.0565

PM7_Back_Donation_Energy_ev -1.529125

PM7_Electrophilicity_ev 1.3451477356331236

OPENEYE_Name (5-ethyl-1,3-dioxan-5-yl)methanol

SMILES C1C(COCO1)(CC)CO

Canonical_SMILES CCC1(CO)COCOC1

InChI 1/C7H14O3/c1-2-7(3-8)4-9-6-10-5-7/h8H,2-6H2,1H3

InChI_3D 1S/C7H14O3/c1-2-7(3-8)4-9-6-10-5-7/h8H,2-6H2,1H3

AuxInfo 1/0/N:5,6,7,1,2,3,4,10,8,9/E:(4,5)(9,10)/rA:24nCCCCCCCOOOHHHHHHHHHHHHHH/rB:;;s1s2;;s4s5;s4;s1s3;s2s3;s7;s1;s1;s2;s2;s3;s3;s5;s5;s5;s6;s6;s7;s7;s10;/rC:0,1.0051,0;.8674,-.4976,0;1.7348,1.0051,0;;-.9358,-2.5859,0;-.5955,-1.6456,0;-1.7237,.3023,0;.8674,1.5126,0;1.7348,0,0;-2.7087,.475,0;-.4922,.9173,0;-.1728,1.4743,0;1.1884,-.8809,0;.5464,-.8809,0;1.9076,1.4743,0;2.227,.9173,0;-.4656,-2.756,0;-1.4059,-2.4157,0;-1.1059,-3.056,0;-.1253,-1.8157,0;-1.0657,-1.4754,0;-1.8101,-.1902,0;-1.6373,.7948,0;-3.0297,.0917,0;

Duplicates ChEBI191039

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191000-0000191249/ChEBI191039.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191000-0000191249/ChEBI191039.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191000-0000191249/ChEBI191039.sdf

Formula	C₇H₁₄O₃
MW	146.19
InChIKey	BGFBWRWYROQISE-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	24
Number_Heavy_Atoms	10
Number_Rings	1
Number_Bonds	24
Rotat_Bonds	3
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	3
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	0.13
logP	0.3794
PSA	38.69
MR	36.7208
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-136.56165
PM7_Total_Energy_ev	-1934.66161
PM7_Electronic_Energy_ev	-10349.3055
PM7_Dipole_Debye	1.80111
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.173
PM7_LUMO_Energy_ev	2.06
PM7_COSMO_Area_square_ang	175.13
PM7_COSMO_Volue_cubic_ang	185.78
PM7_Electron_Affinity_ev	-2.06
PM7_Ionization_Energy_ev	10.173
PM7_Energy_Gap_ev	12.233
PM7_Global_Hardness_ev	6.1165
PM7_Global_Softness_ev	0.16349219324777242
PM7_Chemical_Potential_ev	-4.0565
PM7_Electronigativity_ev	4.0565
PM7_Back_Donation_Energy_ev	-1.529125
PM7_Electrophilicity_ev	1.3451477356331236
OPENEYE_Name	(5-ethyl-1,3-dioxan-5-yl)methanol
SMILES	C1C(COCO1)(CC)CO
Canonical_SMILES	CCC1(CO)COCOC1
InChI	1/C7H14O3/c1-2-7(3-8)4-9-6-10-5-7/h8H,2-6H2,1H3
InChI_3D	1S/C7H14O3/c1-2-7(3-8)4-9-6-10-5-7/h8H,2-6H2,1H3
AuxInfo	1/0/N:5,6,7,1,2,3,4,10,8,9/E:(4,5)(9,10)/rA:24nCCCCCCCOOOHHHHHHHHHHHHHH/rB:;;s1s2;;s4s5;s4;s1s3;s2s3;s7;s1;s1;s2;s2;s3;s3;s5;s5;s5;s6;s6;s7;s7;s10;/rC:0,1.0051,0;.8674,-.4976,0;1.7348,1.0051,0;;-.9358,-2.5859,0;-.5955,-1.6456,0;-1.7237,.3023,0;.8674,1.5126,0;1.7348,0,0;-2.7087,.475,0;-.4922,.9173,0;-.1728,1.4743,0;1.1884,-.8809,0;.5464,-.8809,0;1.9076,1.4743,0;2.227,.9173,0;-.4656,-2.756,0;-1.4059,-2.4157,0;-1.1059,-3.056,0;-.1253,-1.8157,0;-1.0657,-1.4754,0;-1.8101,-.1902,0;-1.6373,.7948,0;-3.0297,.0917,0;
Duplicates	ChEBI191039
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191000-0000191249/ChEBI191039.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191000-0000191249/ChEBI191039.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191000-0000191249/ChEBI191039.sdf