CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI180043_s0 (95955)

Formula C₈H₁₆O₃

MW 160.21

InChIKey BVAXVQDOCBTYID-KZFATGLANA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 27

Number_Heavy_Atoms 11

Number_Rings 0

Number_Bonds 26

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 3

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 1.31

logP 1.2582

PSA 57.53

MR 43.5036

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -168.37686

PM7_Total_Energy_ev -2085.79521

PM7_Electronic_Energy_ev -10993.34298

PM7_Dipole_Debye 2.4754

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.703

PM7_LUMO_Energy_ev 0.826

PM7_COSMO_Area_square_ang 211.84

PM7_COSMO_Volue_cubic_ang 216.2

PM7_Electron_Affinity_ev -0.826

PM7_Ionization_Energy_ev 10.703

PM7_Energy_Gap_ev 11.529

PM7_Global_Hardness_ev 5.7645

PM7_Global_Softness_ev 0.1734755833116489

PM7_Chemical_Potential_ev -4.9385

PM7_Electronigativity_ev 4.9385

PM7_Back_Donation_Energy_ev -1.441125

PM7_Electrophilicity_ev 2.1154291135397694

OPENEYE_Name (3~{S})-3-hydroxy-6-methyl-heptanoic acid

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

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

InChI 1/C8H16O3/c1-6(2)3-4-7(9)5-8(10)11/h6-7,9H,3-5H2,1-2H3,(H,10,11)/f/h10H

InChI_3D 1S/C8H16O3/c1-6(2)3-4-7(9)5-8(10)11/h6-7,9H,3-5H2,1-2H3,(H,10,11)/t7-/m0/s1

AuxInfo 1/1/N:2,3,5,6,4,7,8,1,11,9,10/E:(1,2)(10,11)/F:2,3,5,6,4,7,8,1,11,10,9/E:(1,2)/rA:27cCCCCCCCCOOOHHHHHHHHHHHHHHHH/rB:;;s1;;s5;s2s3s5;s4s6;d1;s1;s8;s2;s2;s2;s3;s3;s3;s4;s4;s5;s5;s6;s6;s7;s8;s10;s11;/rC:;2.4641,-3.7321,0;3.8301,-3.366,0;-.5,-.866,0;2.0981,-2.366,0;1.2321,-1.866,0;2.9641,-2.866,0;.366,-1.366,0;1,0,0;-.5,.866,0;-.134,-2.2321,0;2.0311,-3.4821,0;2.8971,-3.9821,0;2.2141,-4.1651,0;3.5801,-3.799,0;4.0801,-2.933,0;4.2631,-3.616,0;-.933,-.616,0;-.75,-1.299,0;1.8481,-2.799,0;2.3481,-1.933,0;1.4821,-1.433,0;.9821,-2.299,0;3.2141,-2.433,0;.616,-.933,0;-.25,1.299,0;-.634,-2.2321,0;

Duplicates ChEBI180043_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180000-0000180249/ChEBI180043_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180000-0000180249/ChEBI180043_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180000-0000180249/ChEBI180043_s0.sdf

Formula	C₈H₁₆O₃
MW	160.21
InChIKey	BVAXVQDOCBTYID-KZFATGLANA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	27
Number_Heavy_Atoms	11
Number_Rings	0
Number_Bonds	26
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	3
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	1.31
logP	1.2582
PSA	57.53
MR	43.5036
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-168.37686
PM7_Total_Energy_ev	-2085.79521
PM7_Electronic_Energy_ev	-10993.34298
PM7_Dipole_Debye	2.4754
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.703
PM7_LUMO_Energy_ev	0.826
PM7_COSMO_Area_square_ang	211.84
PM7_COSMO_Volue_cubic_ang	216.2
PM7_Electron_Affinity_ev	-0.826
PM7_Ionization_Energy_ev	10.703
PM7_Energy_Gap_ev	11.529
PM7_Global_Hardness_ev	5.7645
PM7_Global_Softness_ev	0.1734755833116489
PM7_Chemical_Potential_ev	-4.9385
PM7_Electronigativity_ev	4.9385
PM7_Back_Donation_Energy_ev	-1.441125
PM7_Electrophilicity_ev	2.1154291135397694
OPENEYE_Name	(3~{S})-3-hydroxy-6-methyl-heptanoic acid
SMILES	C(=O)(CC(CCC(C)C)O)O
Canonical_SMILES	CC(CC[C@@H](CC(=O)O)O)C
InChI	1/C8H16O3/c1-6(2)3-4-7(9)5-8(10)11/h6-7,9H,3-5H2,1-2H3,(H,10,11)/f/h10H
InChI_3D	1S/C8H16O3/c1-6(2)3-4-7(9)5-8(10)11/h6-7,9H,3-5H2,1-2H3,(H,10,11)/t7-/m0/s1
AuxInfo	1/1/N:2,3,5,6,4,7,8,1,11,9,10/E:(1,2)(10,11)/F:2,3,5,6,4,7,8,1,11,10,9/E:(1,2)/rA:27cCCCCCCCCOOOHHHHHHHHHHHHHHHH/rB:;;s1;;s5;s2s3s5;s4s6;d1;s1;s8;s2;s2;s2;s3;s3;s3;s4;s4;s5;s5;s6;s6;s7;s8;s10;s11;/rC:;2.4641,-3.7321,0;3.8301,-3.366,0;-.5,-.866,0;2.0981,-2.366,0;1.2321,-1.866,0;2.9641,-2.866,0;.366,-1.366,0;1,0,0;-.5,.866,0;-.134,-2.2321,0;2.0311,-3.4821,0;2.8971,-3.9821,0;2.2141,-4.1651,0;3.5801,-3.799,0;4.0801,-2.933,0;4.2631,-3.616,0;-.933,-.616,0;-.75,-1.299,0;1.8481,-2.799,0;2.3481,-1.933,0;1.4821,-1.433,0;.9821,-2.299,0;3.2141,-2.433,0;.616,-.933,0;-.25,1.299,0;-.634,-2.2321,0;
Duplicates	ChEBI180043_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180000-0000180249/ChEBI180043_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180000-0000180249/ChEBI180043_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180000-0000180249/ChEBI180043_s0.sdf