CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI180335_s0_p7 (96204)

Formula C₁₀H₁₄O₄

MW 198.22

InChIKey VNSKHKIHRLWODC-YRFUOJKMNA-L

Entry_Date 2023-11-01

Net_Charge -2

Number_Atoms 30

Number_Heavy_Atoms 14

Number_Rings 0

Number_Bonds 29

Rotat_Bonds 8

Unbranched_Chain 3

Chiral_Centers 1

ONatoms 4

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 1.92

logP 1.9083

PSA 74.6

MR 53.2536

ABS 0.56

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -209.49487

PM7_Total_Energy_ev -2600.61016

PM7_Electronic_Energy_ev -13805.80457

PM7_Dipole_Debye 7.49683

PM7_Point_Group C1

PM7_HOMO_Energy_ev -2.519

PM7_LUMO_Energy_ev 7.061

PM7_COSMO_Area_square_ang 245.63

PM7_COSMO_Volue_cubic_ang 254.34

PM7_Electron_Affinity_ev -7.061

PM7_Ionization_Energy_ev 2.519

PM7_Energy_Gap_ev 9.58

PM7_Global_Hardness_ev 4.79

PM7_Global_Softness_ev 0.20876826722338204

PM7_Chemical_Potential_ev 2.271

PM7_Electronigativity_ev -2.271

PM7_Back_Donation_Energy_ev -1.1975

PM7_Electrophilicity_ev 0.5383550104384134

OPENEYE_Name (~{E},7~{R})-3,7-dimethyloct-2-enedioate

SMILES C(=C(C)CCCC(C(=O)[O-])C)C(=O)[O-]

Canonical_SMILES OC(=O)/C=C(/CCC[C@H](C(=O)O)C)C

InChI 1/C10H16O4/c1-7(6-9(11)12)4-3-5-8(2)10(13)14/h6,8H,3-5H2,1-2H3,(H,11,12)(H,13,14)/p-2/fC10H14O4/q-2

InChI_3D 1S/C10H16O4/c1-7(6-9(11)12)4-3-5-8(2)10(13)14/h6,8H,3-5H2,1-2H3,(H,11,12)(H,13,14)/b7-6+/t8-/m1/s1

AuxInfo 1/1/N:5,6,8,7,9,1,2,10,3,4,11,13,12,14/E:(11,12)(13,14)/F:m/E:m/rA:28cCCCCCCCCCCOOO-O-HHHHHHHHHHHHHH/rB:w1;s1;;s2;;s2;s7;s8;s4s6s9;d3;d4;s3;s4;s1;s5;s5;s5;s6;s6;s6;s7;s7;s8;s8;s9;s9;s10;/rC:;-.5,-.866,0;-.5,.866,0;2.366,-3.8301,0;-1.5,-.866,0;2,-5.1962,0;0,-1.7321,0;.5,-2.5981,0;1,-3.4641,0;1.5,-4.3301,0;-1.5,.866,0;3.2321,-4.3301,0;0,1.7321,0;2.366,-2.8301,0;.5,0,0;-1.5,-.366,0;-1.5,-1.366,0;-2,-.866,0;2.433,-4.9462,0;1.567,-5.4462,0;2.25,-5.6292,0;.433,-1.4821,0;-.433,-1.9821,0;.933,-2.3481,0;.067,-2.8481,0;1.433,-3.2141,0;.567,-3.7141,0;1.067,-4.5801,0;

Duplicates ChEBI180335_s0_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180250-0000180499/ChEBI180335_s0_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180250-0000180499/ChEBI180335_s0_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180250-0000180499/ChEBI180335_s0_p7.sdf

Formula	C₁₀H₁₄O₄
MW	198.22
InChIKey	VNSKHKIHRLWODC-YRFUOJKMNA-L
Entry_Date	2023-11-01
Net_Charge	-2
Number_Atoms	30
Number_Heavy_Atoms	14
Number_Rings	0
Number_Bonds	29
Rotat_Bonds	8
Unbranched_Chain	3
Chiral_Centers	1
ONatoms	4
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	1.92
logP	1.9083
PSA	74.6
MR	53.2536
ABS	0.56
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-209.49487
PM7_Total_Energy_ev	-2600.61016
PM7_Electronic_Energy_ev	-13805.80457
PM7_Dipole_Debye	7.49683
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-2.519
PM7_LUMO_Energy_ev	7.061
PM7_COSMO_Area_square_ang	245.63
PM7_COSMO_Volue_cubic_ang	254.34
PM7_Electron_Affinity_ev	-7.061
PM7_Ionization_Energy_ev	2.519
PM7_Energy_Gap_ev	9.58
PM7_Global_Hardness_ev	4.79
PM7_Global_Softness_ev	0.20876826722338204
PM7_Chemical_Potential_ev	2.271
PM7_Electronigativity_ev	-2.271
PM7_Back_Donation_Energy_ev	-1.1975
PM7_Electrophilicity_ev	0.5383550104384134
OPENEYE_Name	(~{E},7~{R})-3,7-dimethyloct-2-enedioate
SMILES	C(=C(C)CCCC(C(=O)[O-])C)C(=O)[O-]
Canonical_SMILES	OC(=O)/C=C(/CCC[C@H](C(=O)O)C)C
InChI	1/C10H16O4/c1-7(6-9(11)12)4-3-5-8(2)10(13)14/h6,8H,3-5H2,1-2H3,(H,11,12)(H,13,14)/p-2/fC10H14O4/q-2
InChI_3D	1S/C10H16O4/c1-7(6-9(11)12)4-3-5-8(2)10(13)14/h6,8H,3-5H2,1-2H3,(H,11,12)(H,13,14)/b7-6+/t8-/m1/s1
AuxInfo	1/1/N:5,6,8,7,9,1,2,10,3,4,11,13,12,14/E:(11,12)(13,14)/F:m/E:m/rA:28cCCCCCCCCCCOOO-O-HHHHHHHHHHHHHH/rB:w1;s1;;s2;;s2;s7;s8;s4s6s9;d3;d4;s3;s4;s1;s5;s5;s5;s6;s6;s6;s7;s7;s8;s8;s9;s9;s10;/rC:;-.5,-.866,0;-.5,.866,0;2.366,-3.8301,0;-1.5,-.866,0;2,-5.1962,0;0,-1.7321,0;.5,-2.5981,0;1,-3.4641,0;1.5,-4.3301,0;-1.5,.866,0;3.2321,-4.3301,0;0,1.7321,0;2.366,-2.8301,0;.5,0,0;-1.5,-.366,0;-1.5,-1.366,0;-2,-.866,0;2.433,-4.9462,0;1.567,-5.4462,0;2.25,-5.6292,0;.433,-1.4821,0;-.433,-1.9821,0;.933,-2.3481,0;.067,-2.8481,0;1.433,-3.2141,0;.567,-3.7141,0;1.067,-4.5801,0;
Duplicates	ChEBI180335_s0_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180250-0000180499/ChEBI180335_s0_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180250-0000180499/ChEBI180335_s0_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180250-0000180499/ChEBI180335_s0_p7.sdf