CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI180335_s0_p0 (96203)

Formula C₁₀H₁₆O₄

MW 200.23

InChIKey VNSKHKIHRLWODC-KZZMUEETNA-N

Entry_Date 2023-11-01

Net_Charge 0

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 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 0.49

logP 1.9083

PSA 74.6

MR 53.2536

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -199.01429

PM7_Total_Energy_ev -2626.79876

PM7_Electronic_Energy_ev -14478.04331

PM7_Dipole_Debye 3.16767

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.427

PM7_LUMO_Energy_ev -0.155

PM7_COSMO_Area_square_ang 248.39

PM7_COSMO_Volue_cubic_ang 256.95

PM7_Electron_Affinity_ev 0.155

PM7_Ionization_Energy_ev 10.427

PM7_Energy_Gap_ev 10.272

PM7_Global_Hardness_ev 5.136

PM7_Global_Softness_ev 0.19470404984423675

PM7_Chemical_Potential_ev -5.291

PM7_Electronigativity_ev 5.291

PM7_Back_Donation_Energy_ev -1.284

PM7_Electrophilicity_ev 2.725338882398754

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

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)/f/h11,13H

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:5,6,8,7,9,1,2,10,3,4,13,11,14,12/rA:30cCCCCCCCCCCOOOOHHHHHHHHHHHHHHHH/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;s13;s14;/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;-.25,2.1651,0;2.799,-2.5801,0;

Duplicates ChEBI180335_s0_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180250-0000180499/ChEBI180335_s0_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180250-0000180499/ChEBI180335_s0_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180250-0000180499/ChEBI180335_s0_p0.sdf

Formula	C₁₀H₁₆O₄
MW	200.23
InChIKey	VNSKHKIHRLWODC-KZZMUEETNA-N
Entry_Date	2023-11-01
Net_Charge	0
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	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	0.49
logP	1.9083
PSA	74.6
MR	53.2536
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-199.01429
PM7_Total_Energy_ev	-2626.79876
PM7_Electronic_Energy_ev	-14478.04331
PM7_Dipole_Debye	3.16767
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.427
PM7_LUMO_Energy_ev	-0.155
PM7_COSMO_Area_square_ang	248.39
PM7_COSMO_Volue_cubic_ang	256.95
PM7_Electron_Affinity_ev	0.155
PM7_Ionization_Energy_ev	10.427
PM7_Energy_Gap_ev	10.272
PM7_Global_Hardness_ev	5.136
PM7_Global_Softness_ev	0.19470404984423675
PM7_Chemical_Potential_ev	-5.291
PM7_Electronigativity_ev	5.291
PM7_Back_Donation_Energy_ev	-1.284
PM7_Electrophilicity_ev	2.725338882398754
OPENEYE_Name	(~{E},7~{R})-3,7-dimethyloct-2-enedioic acid
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)/f/h11,13H
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:5,6,8,7,9,1,2,10,3,4,13,11,14,12/rA:30cCCCCCCCCCCOOOOHHHHHHHHHHHHHHHH/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;s13;s14;/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;-.25,2.1651,0;2.799,-2.5801,0;
Duplicates	ChEBI180335_s0_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180250-0000180499/ChEBI180335_s0_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180250-0000180499/ChEBI180335_s0_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180250-0000180499/ChEBI180335_s0_p0.sdf