CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI228 (50)

Formula C₁₀H₁₆O₂

MW 168.24

InChIKey DNWZWUWUDAGNJB-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 28

Number_Heavy_Atoms 12

Number_Rings 1

Number_Bonds 28

Rotat_Bonds 1

Unbranched_Chain 1

Chiral_Centers 2

ONatoms 2

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 1.94

logP 2.2943

PSA 26.3

MR 48.881

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -92.63006

PM7_Total_Energy_ev -2035.15261

PM7_Electronic_Energy_ev -11979.18219

PM7_Dipole_Debye 5.41042

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.046

PM7_LUMO_Energy_ev 0.826

PM7_COSMO_Area_square_ang 211.95

PM7_COSMO_Volue_cubic_ang 226.15

PM7_Electron_Affinity_ev -0.826

PM7_Ionization_Energy_ev 10.046

PM7_Energy_Gap_ev 10.872

PM7_Global_Hardness_ev 5.436

PM7_Global_Softness_ev 0.18395879323031641

PM7_Chemical_Potential_ev -4.61

PM7_Electronigativity_ev 4.61

PM7_Back_Donation_Energy_ev -1.359

PM7_Electrophilicity_ev 1.9547553348050037

OPENEYE_Name (4~{R},7~{R})-4-isopropenyl-7-methyl-oxepan-2-one

SMILES C1(=O)CC(CCC(O1)C)C(=C)C

Canonical_SMILES C[C@@H]1CC[C@H](CC(=O)O1)C(=C)C

InChI 1/C10H16O2/c1-7(2)9-5-4-8(3)12-10(11)6-9/h8-9H,1,4-6H2,2-3H3

InChI_3D 1S/C10H16O2/c1-7(2)9-5-4-8(3)12-10(11)6-9/h8-9H,1,4-6H2,2-3H3/t8-,9-/m1/s1

AuxInfo 1/0/N:2,9,10,6,5,4,3,8,7,1,11,12/rA:28cCCCCCCCCCCOOHHHHHHHHHHHHHHHH/rB:;d2;s1;;s5;s3s4s5;s6;s3;s8;d1;s1s8;s2;s2;s4;s4;s5;s5;s6;s6;s7;s8;s9;s9;s9;s10;s10;s10;/rC:-1.3907,1.7794,0;.3231,-2.0044,0;-.6301,-1.702,0;-1.6255,.8001,0;;.6361,.776,0;-1.0058,.0072,0;.4188,1.7552,0;-1.3686,-2.3763,0;.8231,3.4579,0;-2.1649,2.4123,0;-.484,2.2012,0;.6923,-1.6673,0;.4304,-2.4928,0;-1.9412,.4124,0;-2.0737,1.0218,0;.448,-.222,0;-.1158,-.4864,0;1.0884,.9891,0;.9435,.3817,0;-1.4582,-.2057,0;.9188,1.7515,0;-1.7057,-2.007,0;-1.0315,-2.7455,0;-1.7379,-2.7134,0;.3366,3.5734,0;1.3095,3.3424,0;.9386,3.9443,0;

Duplicates ChEBI228;ChEBI233;ChEBI50238_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000000000-0000000249/ChEBI228.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000000000-0000000249/ChEBI228.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000000000-0000000249/ChEBI228.sdf

Formula	C₁₀H₁₆O₂
MW	168.24
InChIKey	DNWZWUWUDAGNJB-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	28
Number_Heavy_Atoms	12
Number_Rings	1
Number_Bonds	28
Rotat_Bonds	1
Unbranched_Chain	1
Chiral_Centers	2
ONatoms	2
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	1.94
logP	2.2943
PSA	26.3
MR	48.881
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-92.63006
PM7_Total_Energy_ev	-2035.15261
PM7_Electronic_Energy_ev	-11979.18219
PM7_Dipole_Debye	5.41042
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.046
PM7_LUMO_Energy_ev	0.826
PM7_COSMO_Area_square_ang	211.95
PM7_COSMO_Volue_cubic_ang	226.15
PM7_Electron_Affinity_ev	-0.826
PM7_Ionization_Energy_ev	10.046
PM7_Energy_Gap_ev	10.872
PM7_Global_Hardness_ev	5.436
PM7_Global_Softness_ev	0.18395879323031641
PM7_Chemical_Potential_ev	-4.61
PM7_Electronigativity_ev	4.61
PM7_Back_Donation_Energy_ev	-1.359
PM7_Electrophilicity_ev	1.9547553348050037
OPENEYE_Name	(4~{R},7~{R})-4-isopropenyl-7-methyl-oxepan-2-one
SMILES	C1(=O)CC(CCC(O1)C)C(=C)C
Canonical_SMILES	C[C@@H]1CC[C@H](CC(=O)O1)C(=C)C
InChI	1/C10H16O2/c1-7(2)9-5-4-8(3)12-10(11)6-9/h8-9H,1,4-6H2,2-3H3
InChI_3D	1S/C10H16O2/c1-7(2)9-5-4-8(3)12-10(11)6-9/h8-9H,1,4-6H2,2-3H3/t8-,9-/m1/s1
AuxInfo	1/0/N:2,9,10,6,5,4,3,8,7,1,11,12/rA:28cCCCCCCCCCCOOHHHHHHHHHHHHHHHH/rB:;d2;s1;;s5;s3s4s5;s6;s3;s8;d1;s1s8;s2;s2;s4;s4;s5;s5;s6;s6;s7;s8;s9;s9;s9;s10;s10;s10;/rC:-1.3907,1.7794,0;.3231,-2.0044,0;-.6301,-1.702,0;-1.6255,.8001,0;;.6361,.776,0;-1.0058,.0072,0;.4188,1.7552,0;-1.3686,-2.3763,0;.8231,3.4579,0;-2.1649,2.4123,0;-.484,2.2012,0;.6923,-1.6673,0;.4304,-2.4928,0;-1.9412,.4124,0;-2.0737,1.0218,0;.448,-.222,0;-.1158,-.4864,0;1.0884,.9891,0;.9435,.3817,0;-1.4582,-.2057,0;.9188,1.7515,0;-1.7057,-2.007,0;-1.0315,-2.7455,0;-1.7379,-2.7134,0;.3366,3.5734,0;1.3095,3.3424,0;.9386,3.9443,0;
Duplicates	ChEBI228;ChEBI233;ChEBI50238_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000000000-0000000249/ChEBI228.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000000000-0000000249/ChEBI228.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000000000-0000000249/ChEBI228.sdf