CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI177781_s0 (94037)

Formula C₁₁H₁₆O₅

MW 228.24

InChIKey XRRVFMYYAGGSJO-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 32

Number_Heavy_Atoms 16

Number_Rings 1

Number_Bonds 32

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 5

HB_Donor 0

HB_Acceptor 3

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 0.21

logP 0.7079

PSA 69.67

MR 55.647

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -220.62125

PM7_Total_Energy_ev -3044.27112

PM7_Electronic_Energy_ev -19011.70498

PM7_Dipole_Debye 2.67805

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.18

PM7_LUMO_Energy_ev 0.241

PM7_COSMO_Area_square_ang 254.09

PM7_COSMO_Volue_cubic_ang 277.7

PM7_Electron_Affinity_ev -0.241

PM7_Ionization_Energy_ev 10.18

PM7_Energy_Gap_ev 10.421

PM7_Global_Hardness_ev 5.2105

PM7_Global_Softness_ev 0.19192016121293543

PM7_Chemical_Potential_ev -4.9695

PM7_Electronigativity_ev 4.9695

PM7_Back_Donation_Energy_ev -1.302625

PM7_Electrophilicity_ev 2.3698234574417043

OPENEYE_Name dimethyl 2-[(1~{S})-3-oxocyclohexyl]propanedioate

SMILES C1(=O)CCCC(C1)C(C(=O)OC)C(=O)OC

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

InChI 1/C11H16O5/c1-15-10(13)9(11(14)16-2)7-4-3-5-8(12)6-7/h7,9H,3-6H2,1-2H3

InChI_3D 1S/C11H16O5/c1-15-10(13)9(11(14)16-2)7-4-3-5-8(12)6-7/h7,9H,3-6H2,1-2H3/t7-/m0/s1

AuxInfo 1/0/N:9,10,6,7,4,5,8,1,11,2,3,12,13,14,15,16/E:(1,2)(10,11)(13,14)(15,16)/rA:32cCCCCCCCCCCCOOOOOHHHHHHHHHHHHHHHH/rB:;;s1;s1;s4;s6;s5s7;;;s2s3s8;d1;d2;d3;s2s9;s3s10;s4;s4;s5;s5;s6;s6;s7;s7;s8;s9;s9;s9;s10;s10;s10;s11;/rC:.8675,-.4975,0;3.0191,1.5978,0;2.4264,2.8819,0;;1.735,0,0;0,1.0052,0;.8675,1.5129,0;1.735,1.0052,0;4.1272,.2666,0;2.1324,4.5888,0;2.0807,1.9435,0;.8675,-1.4975,0;3.7876,2.2376,0;3.4119,3.0517,0;3.1888,.6123,0;1.7867,3.6504,0;-.1701,-.4702,0;-.4925,.0863,0;2.2275,.0863,0;1.9051,-.4702,0;-.4922,.9174,0;-.1729,1.4744,0;.5454,1.8953,0;1.1896,1.8953,0;2.2272,.9174,0;4.3,.7358,0;4.5963,.0938,0;3.9543,-.2025,0;2.6015,4.4159,0;1.6632,4.7616,0;2.3052,5.058,0;1.6115,2.1164,0;

Duplicates ChEBI177781_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177750-0000177999/ChEBI177781_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177750-0000177999/ChEBI177781_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177750-0000177999/ChEBI177781_s0.sdf

Formula	C₁₁H₁₆O₅
MW	228.24
InChIKey	XRRVFMYYAGGSJO-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	32
Number_Heavy_Atoms	16
Number_Rings	1
Number_Bonds	32
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	5
HB_Donor	0
HB_Acceptor	3
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	0.21
logP	0.7079
PSA	69.67
MR	55.647
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-220.62125
PM7_Total_Energy_ev	-3044.27112
PM7_Electronic_Energy_ev	-19011.70498
PM7_Dipole_Debye	2.67805
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.18
PM7_LUMO_Energy_ev	0.241
PM7_COSMO_Area_square_ang	254.09
PM7_COSMO_Volue_cubic_ang	277.7
PM7_Electron_Affinity_ev	-0.241
PM7_Ionization_Energy_ev	10.18
PM7_Energy_Gap_ev	10.421
PM7_Global_Hardness_ev	5.2105
PM7_Global_Softness_ev	0.19192016121293543
PM7_Chemical_Potential_ev	-4.9695
PM7_Electronigativity_ev	4.9695
PM7_Back_Donation_Energy_ev	-1.302625
PM7_Electrophilicity_ev	2.3698234574417043
OPENEYE_Name	dimethyl 2-[(1~{S})-3-oxocyclohexyl]propanedioate
SMILES	C1(=O)CCCC(C1)C(C(=O)OC)C(=O)OC
Canonical_SMILES	COC(=O)C([C@H]1CCCC(=O)C1)C(=O)OC
InChI	1/C11H16O5/c1-15-10(13)9(11(14)16-2)7-4-3-5-8(12)6-7/h7,9H,3-6H2,1-2H3
InChI_3D	1S/C11H16O5/c1-15-10(13)9(11(14)16-2)7-4-3-5-8(12)6-7/h7,9H,3-6H2,1-2H3/t7-/m0/s1
AuxInfo	1/0/N:9,10,6,7,4,5,8,1,11,2,3,12,13,14,15,16/E:(1,2)(10,11)(13,14)(15,16)/rA:32cCCCCCCCCCCCOOOOOHHHHHHHHHHHHHHHH/rB:;;s1;s1;s4;s6;s5s7;;;s2s3s8;d1;d2;d3;s2s9;s3s10;s4;s4;s5;s5;s6;s6;s7;s7;s8;s9;s9;s9;s10;s10;s10;s11;/rC:.8675,-.4975,0;3.0191,1.5978,0;2.4264,2.8819,0;;1.735,0,0;0,1.0052,0;.8675,1.5129,0;1.735,1.0052,0;4.1272,.2666,0;2.1324,4.5888,0;2.0807,1.9435,0;.8675,-1.4975,0;3.7876,2.2376,0;3.4119,3.0517,0;3.1888,.6123,0;1.7867,3.6504,0;-.1701,-.4702,0;-.4925,.0863,0;2.2275,.0863,0;1.9051,-.4702,0;-.4922,.9174,0;-.1729,1.4744,0;.5454,1.8953,0;1.1896,1.8953,0;2.2272,.9174,0;4.3,.7358,0;4.5963,.0938,0;3.9543,-.2025,0;2.6015,4.4159,0;1.6632,4.7616,0;2.3052,5.058,0;1.6115,2.1164,0;
Duplicates	ChEBI177781_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177750-0000177999/ChEBI177781_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177750-0000177999/ChEBI177781_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177750-0000177999/ChEBI177781_s0.sdf