CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI179883_s0 (95801)

Formula C₉H₁₈O₂

MW 158.24

InChIKey GWMSIWCZZKMUQM-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 29

Number_Heavy_Atoms 11

Number_Rings 1

Number_Bonds 29

Rotat_Bonds 4

Unbranched_Chain 5

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 2.94

logP 2.3281

PSA 18.46

MR 45.433

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -112.43395

PM7_Total_Energy_ev -1939.62333

PM7_Electronic_Energy_ev -10912.69217

PM7_Dipole_Debye 1.19865

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.955

PM7_LUMO_Energy_ev 1.923

PM7_COSMO_Area_square_ang 220.17

PM7_COSMO_Volue_cubic_ang 219.04

PM7_Electron_Affinity_ev -1.923

PM7_Ionization_Energy_ev 9.955

PM7_Energy_Gap_ev 11.878

PM7_Global_Hardness_ev 5.939

PM7_Global_Softness_ev 0.16837851490149858

PM7_Chemical_Potential_ev -4.016

PM7_Electronigativity_ev 4.016

PM7_Back_Donation_Energy_ev -1.48475

PM7_Electrophilicity_ev 1.3578258966155918

OPENEYE_Name (2~{R},4~{R})-4-methyl-2-pentyl-1,3-dioxolane

SMILES C1C(OC(O1)CCCCC)C

Canonical_SMILES CCCCC[C@@H]1OC[C@H](O1)C

InChI 1/C9H18O2/c1-3-4-5-6-9-10-7-8(2)11-9/h8-9H,3-7H2,1-2H3

InChI_3D 1S/C9H18O2/c1-3-4-5-6-9-10-7-8(2)11-9/h8-9H,3-7H2,1-2H3/t8-,9-/m1/s1

AuxInfo 1/0/N:5,4,7,9,8,6,1,2,3,10,11/rA:29cCCCCCCCCCOOHHHHHHHHHHHHHHHHHH/rB:s1;;s2;;s3;s5;s6;s7s8;s1s3;s2s3;s1;s1;s2;s3;s4;s4;s4;s5;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;/rC:;-.3065,.9519,0;1.3131,.9519,0;-.8077,1.8172,0;4.1931,5.9286,0;2.1896,2.4666,0;3.6922,5.0631,0;2.6905,3.3321,0;3.1914,4.1976,0;1.0014,0,0;.5007,1.5426,0;.0518,-.4973,0;-.4893,-.1031,0;-.7634,.7488,0;1.7695,.7478,0;-1.2404,1.5666,0;-.375,2.0678,0;-1.0583,2.2499,0;3.7604,6.1791,0;4.6259,5.6782,0;4.4436,6.3614,0;1.7569,2.717,0;2.6224,2.2161,0;4.125,4.8127,0;3.2595,5.3136,0;2.2577,3.5825,0;3.1233,3.0816,0;3.6241,3.9472,0;2.7586,4.448,0;

Duplicates ChEBI179883_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179750-0000179999/ChEBI179883_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179750-0000179999/ChEBI179883_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179750-0000179999/ChEBI179883_s0.sdf

Formula	C₉H₁₈O₂
MW	158.24
InChIKey	GWMSIWCZZKMUQM-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	29
Number_Heavy_Atoms	11
Number_Rings	1
Number_Bonds	29
Rotat_Bonds	4
Unbranched_Chain	5
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	2.94
logP	2.3281
PSA	18.46
MR	45.433
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-112.43395
PM7_Total_Energy_ev	-1939.62333
PM7_Electronic_Energy_ev	-10912.69217
PM7_Dipole_Debye	1.19865
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.955
PM7_LUMO_Energy_ev	1.923
PM7_COSMO_Area_square_ang	220.17
PM7_COSMO_Volue_cubic_ang	219.04
PM7_Electron_Affinity_ev	-1.923
PM7_Ionization_Energy_ev	9.955
PM7_Energy_Gap_ev	11.878
PM7_Global_Hardness_ev	5.939
PM7_Global_Softness_ev	0.16837851490149858
PM7_Chemical_Potential_ev	-4.016
PM7_Electronigativity_ev	4.016
PM7_Back_Donation_Energy_ev	-1.48475
PM7_Electrophilicity_ev	1.3578258966155918
OPENEYE_Name	(2~{R},4~{R})-4-methyl-2-pentyl-1,3-dioxolane
SMILES	C1C(OC(O1)CCCCC)C
Canonical_SMILES	CCCCC[C@@H]1OC[C@H](O1)C
InChI	1/C9H18O2/c1-3-4-5-6-9-10-7-8(2)11-9/h8-9H,3-7H2,1-2H3
InChI_3D	1S/C9H18O2/c1-3-4-5-6-9-10-7-8(2)11-9/h8-9H,3-7H2,1-2H3/t8-,9-/m1/s1
AuxInfo	1/0/N:5,4,7,9,8,6,1,2,3,10,11/rA:29cCCCCCCCCCOOHHHHHHHHHHHHHHHHHH/rB:s1;;s2;;s3;s5;s6;s7s8;s1s3;s2s3;s1;s1;s2;s3;s4;s4;s4;s5;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;/rC:;-.3065,.9519,0;1.3131,.9519,0;-.8077,1.8172,0;4.1931,5.9286,0;2.1896,2.4666,0;3.6922,5.0631,0;2.6905,3.3321,0;3.1914,4.1976,0;1.0014,0,0;.5007,1.5426,0;.0518,-.4973,0;-.4893,-.1031,0;-.7634,.7488,0;1.7695,.7478,0;-1.2404,1.5666,0;-.375,2.0678,0;-1.0583,2.2499,0;3.7604,6.1791,0;4.6259,5.6782,0;4.4436,6.3614,0;1.7569,2.717,0;2.6224,2.2161,0;4.125,4.8127,0;3.2595,5.3136,0;2.2577,3.5825,0;3.1233,3.0816,0;3.6241,3.9472,0;2.7586,4.448,0;
Duplicates	ChEBI179883_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179750-0000179999/ChEBI179883_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179750-0000179999/ChEBI179883_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179750-0000179999/ChEBI179883_s0.sdf