CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI23705_s0 (7427)

Formula C₈H₁₄O₂

MW 142.2

InChIKey LFKLPJRVSHJZPL-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 24

Number_Heavy_Atoms 10

Number_Rings 2

Number_Bonds 25

Rotat_Bonds 5

Unbranched_Chain 4

Chiral_Centers 2

ONatoms 2

HB_Donor 0

HB_Acceptor 0

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 1.04

logP 1.3444

PSA 25.06

MR 38.512

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -39.5887

PM7_Total_Energy_ev -1760.0787

PM7_Electronic_Energy_ev -8665.14379

PM7_Dipole_Debye 0.00205

PM7_Point_Group Ci

PM7_HOMO_Energy_ev -10.49

PM7_LUMO_Energy_ev 2.093

PM7_COSMO_Area_square_ang 199.41

PM7_COSMO_Volue_cubic_ang 195.71

PM7_Electron_Affinity_ev -2.093

PM7_Ionization_Energy_ev 10.49

PM7_Energy_Gap_ev 12.583

PM7_Global_Hardness_ev 6.2915

PM7_Global_Softness_ev 0.15894460780418024

PM7_Chemical_Potential_ev -4.1985

PM7_Electronigativity_ev 4.1985

PM7_Back_Donation_Energy_ev -1.572875

PM7_Electrophilicity_ev 1.400890268616387

OPENEYE_Name (2~{R})-2-[4-[(2~{S})-oxiran-2-yl]butyl]oxirane

SMILES C1C(O1)CCCCC2CO2

Canonical_SMILES C(C[C@@H]1OC1)CC[C@H]1OC1

InChI 1/C8H14O2/c1(3-7-5-9-7)2-4-8-6-10-8/h7-8H,1-6H2

InChI_3D 1S/C8H14O2/c1(3-7-5-9-7)2-4-8-6-10-8/h7-8H,1-6H2/t7-,8+

AuxInfo 1/0/N:7,8,5,6,1,2,3,4,9,10/E:(1,2)(3,4)(5,6)(7,8)(9,10)/rA:24cCCCCCCCCOOHHHHHHHHHHHHHH/rB:;s1;s2;s3;s4;s5;s6s7;s1s3;s2s4;s1;s1;s2;s2;s3;s4;s5;s5;s6;s6;s7;s7;s8;s8;/rC:;6.6997,1.7067,0;1,0,0;5.6997,1.7067,0;1.9399,.3413,0;4.7598,1.3654,0;2.8799,.6827,0;3.8198,1.024,0;.5,.8682,0;6.1997,.8385,0;-.0866,-.4924,0;-.47,.1707,0;6.7863,2.1991,0;7.1697,1.536,0;1.0866,-.4924,0;5.6131,2.1991,0;1.7693,.8113,0;2.1106,-.1286,0;4.9304,.8954,0;4.5891,1.8353,0;2.7092,1.1527,0;3.0505,.2127,0;3.9905,.5541,0;3.6491,1.494,0;

Duplicates ChEBI23705_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000023500-0000023749/ChEBI23705_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000023500-0000023749/ChEBI23705_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000023500-0000023749/ChEBI23705_s0.sdf

Formula	C₈H₁₄O₂
MW	142.2
InChIKey	LFKLPJRVSHJZPL-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	24
Number_Heavy_Atoms	10
Number_Rings	2
Number_Bonds	25
Rotat_Bonds	5
Unbranched_Chain	4
Chiral_Centers	2
ONatoms	2
HB_Donor	0
HB_Acceptor	0
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	1.04
logP	1.3444
PSA	25.06
MR	38.512
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-39.5887
PM7_Total_Energy_ev	-1760.0787
PM7_Electronic_Energy_ev	-8665.14379
PM7_Dipole_Debye	0.00205
PM7_Point_Group	Ci
PM7_HOMO_Energy_ev	-10.49
PM7_LUMO_Energy_ev	2.093
PM7_COSMO_Area_square_ang	199.41
PM7_COSMO_Volue_cubic_ang	195.71
PM7_Electron_Affinity_ev	-2.093
PM7_Ionization_Energy_ev	10.49
PM7_Energy_Gap_ev	12.583
PM7_Global_Hardness_ev	6.2915
PM7_Global_Softness_ev	0.15894460780418024
PM7_Chemical_Potential_ev	-4.1985
PM7_Electronigativity_ev	4.1985
PM7_Back_Donation_Energy_ev	-1.572875
PM7_Electrophilicity_ev	1.400890268616387
OPENEYE_Name	(2~{R})-2-[4-[(2~{S})-oxiran-2-yl]butyl]oxirane
SMILES	C1C(O1)CCCCC2CO2
Canonical_SMILES	C(C[C@@H]1OC1)CC[C@H]1OC1
InChI	1/C8H14O2/c1(3-7-5-9-7)2-4-8-6-10-8/h7-8H,1-6H2
InChI_3D	1S/C8H14O2/c1(3-7-5-9-7)2-4-8-6-10-8/h7-8H,1-6H2/t7-,8+
AuxInfo	1/0/N:7,8,5,6,1,2,3,4,9,10/E:(1,2)(3,4)(5,6)(7,8)(9,10)/rA:24cCCCCCCCCOOHHHHHHHHHHHHHH/rB:;s1;s2;s3;s4;s5;s6s7;s1s3;s2s4;s1;s1;s2;s2;s3;s4;s5;s5;s6;s6;s7;s7;s8;s8;/rC:;6.6997,1.7067,0;1,0,0;5.6997,1.7067,0;1.9399,.3413,0;4.7598,1.3654,0;2.8799,.6827,0;3.8198,1.024,0;.5,.8682,0;6.1997,.8385,0;-.0866,-.4924,0;-.47,.1707,0;6.7863,2.1991,0;7.1697,1.536,0;1.0866,-.4924,0;5.6131,2.1991,0;1.7693,.8113,0;2.1106,-.1286,0;4.9304,.8954,0;4.5891,1.8353,0;2.7092,1.1527,0;3.0505,.2127,0;3.9905,.5541,0;3.6491,1.494,0;
Duplicates	ChEBI23705_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000023500-0000023749/ChEBI23705_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000023500-0000023749/ChEBI23705_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000023500-0000023749/ChEBI23705_s0.sdf