CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI50243_s0 (14365)

Formula C₁₀H₁₈O₂

MW 170.25

InChIKey GGAXPLCKKANQED-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 30

Number_Heavy_Atoms 12

Number_Rings 1

Number_Bonds 30

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 2.55

logP 2.3742

PSA 26.3

MR 49.355

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -116.57772

PM7_Total_Energy_ev -2062.84295

PM7_Electronic_Energy_ev -12607.78733

PM7_Dipole_Debye 5.0455

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.229

PM7_LUMO_Energy_ev 1.237

PM7_COSMO_Area_square_ang 215.22

PM7_COSMO_Volue_cubic_ang 232.15

PM7_Electron_Affinity_ev -1.237

PM7_Ionization_Energy_ev 10.229

PM7_Energy_Gap_ev 11.466

PM7_Global_Hardness_ev 5.733

PM7_Global_Softness_ev 0.1744287458573173

PM7_Chemical_Potential_ev -4.496

PM7_Electronigativity_ev 4.496

PM7_Back_Donation_Energy_ev -1.43325

PM7_Electrophilicity_ev 1.7629527298098726

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

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

Canonical_SMILES C[C@H]1CC[C@@H](OC(=O)C1)C(C)C

InChI 1/C10H18O2/c1-7(2)9-5-4-8(3)6-10(11)12-9/h7-9H,4-6H2,1-3H3

InChI_3D 1S/C10H18O2/c1-7(2)9-5-4-8(3)6-10(11)12-9/h7-9H,4-6H2,1-3H3/t8-,9+/m0/s1

AuxInfo 1/0/N:8,9,7,3,4,2,10,5,6,1,11,12/E:(1,2)/rA:30cCCCCCCCCCCOOHHHHHHHHHHHHHHHHHH/rB:s1;;s3;s2s3;s4;s5;;;s6s8s9;d1;s1s6;s2;s2;s3;s3;s4;s4;s5;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;/rC:-1.3907,1.7794,0;-1.6255,.8001,0;;.6361,.776,0;-1.0058,.0072,0;.4188,1.7552,0;-.6301,-1.702,0;1.796,3.2269,0;1.0541,4.4308,0;.8231,3.4579,0;-2.1649,2.4123,0;-.484,2.2012,0;-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;-.1418,-1.5947,0;-1.1185,-1.8093,0;-.5228,-2.1903,0;1.6805,2.7404,0;1.9115,3.7133,0;2.2825,3.1114,0;1.5405,4.3153,0;.5676,4.5463,0;1.1696,4.9173,0;.3366,3.5734,0;

Duplicates ChEBI50243_s0;ChEBI50250;ChEBI50251;ChEBI138383

mol2_Path /CCDB/ChEBI/Database/Compound-0000050000-0000099999/Compound-0000050000-0000050249/ChEBI50243_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000050000-0000099999/Compound-0000050000-0000050249/ChEBI50243_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000050000-0000099999/Compound-0000050000-0000050249/ChEBI50243_s0.sdf

Formula	C₁₀H₁₈O₂
MW	170.25
InChIKey	GGAXPLCKKANQED-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	30
Number_Heavy_Atoms	12
Number_Rings	1
Number_Bonds	30
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	2.55
logP	2.3742
PSA	26.3
MR	49.355
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-116.57772
PM7_Total_Energy_ev	-2062.84295
PM7_Electronic_Energy_ev	-12607.78733
PM7_Dipole_Debye	5.0455
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.229
PM7_LUMO_Energy_ev	1.237
PM7_COSMO_Area_square_ang	215.22
PM7_COSMO_Volue_cubic_ang	232.15
PM7_Electron_Affinity_ev	-1.237
PM7_Ionization_Energy_ev	10.229
PM7_Energy_Gap_ev	11.466
PM7_Global_Hardness_ev	5.733
PM7_Global_Softness_ev	0.1744287458573173
PM7_Chemical_Potential_ev	-4.496
PM7_Electronigativity_ev	4.496
PM7_Back_Donation_Energy_ev	-1.43325
PM7_Electrophilicity_ev	1.7629527298098726
OPENEYE_Name	(4~{S},7~{R})-7-isopropyl-4-methyl-oxepan-2-one
SMILES	C1(=O)CC(CCC(O1)C(C)C)C
Canonical_SMILES	C[C@H]1CC[C@@H](OC(=O)C1)C(C)C
InChI	1/C10H18O2/c1-7(2)9-5-4-8(3)6-10(11)12-9/h7-9H,4-6H2,1-3H3
InChI_3D	1S/C10H18O2/c1-7(2)9-5-4-8(3)6-10(11)12-9/h7-9H,4-6H2,1-3H3/t8-,9+/m0/s1
AuxInfo	1/0/N:8,9,7,3,4,2,10,5,6,1,11,12/E:(1,2)/rA:30cCCCCCCCCCCOOHHHHHHHHHHHHHHHHHH/rB:s1;;s3;s2s3;s4;s5;;;s6s8s9;d1;s1s6;s2;s2;s3;s3;s4;s4;s5;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;/rC:-1.3907,1.7794,0;-1.6255,.8001,0;;.6361,.776,0;-1.0058,.0072,0;.4188,1.7552,0;-.6301,-1.702,0;1.796,3.2269,0;1.0541,4.4308,0;.8231,3.4579,0;-2.1649,2.4123,0;-.484,2.2012,0;-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;-.1418,-1.5947,0;-1.1185,-1.8093,0;-.5228,-2.1903,0;1.6805,2.7404,0;1.9115,3.7133,0;2.2825,3.1114,0;1.5405,4.3153,0;.5676,4.5463,0;1.1696,4.9173,0;.3366,3.5734,0;
Duplicates	ChEBI50243_s0;ChEBI50250;ChEBI50251;ChEBI138383
mol2_Path	/CCDB/ChEBI/Database/Compound-0000050000-0000099999/Compound-0000050000-0000050249/ChEBI50243_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000050000-0000099999/Compound-0000050000-0000050249/ChEBI50243_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000050000-0000099999/Compound-0000050000-0000050249/ChEBI50243_s0.sdf