CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI50451_s0 (14416)

Formula C₁₀H₂₀O₃

MW 188.27

InChIKey IQBGVZDRJBTLDN-XWKXFZRBNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 33

Number_Heavy_Atoms 13

Number_Rings 0

Number_Bonds 32

Rotat_Bonds 8

Unbranched_Chain 2

Chiral_Centers 2

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 1.38

logP 1.8943

PSA 57.53

MR 53.1176

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -178.19871

PM7_Total_Energy_ev -2385.69529

PM7_Electronic_Energy_ev -13964.68211

PM7_Dipole_Debye 1.32364

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.48

PM7_LUMO_Energy_ev 0.767

PM7_COSMO_Area_square_ang 245.65

PM7_COSMO_Volue_cubic_ang 260.12

PM7_Electron_Affinity_ev -0.767

PM7_Ionization_Energy_ev 10.48

PM7_Energy_Gap_ev 11.247

PM7_Global_Hardness_ev 5.6235

PM7_Global_Softness_ev 0.17782519783053258

PM7_Chemical_Potential_ev -4.8565

PM7_Electronigativity_ev 4.8565

PM7_Back_Donation_Energy_ev -1.405875

PM7_Electrophilicity_ev 2.0970563039032633

OPENEYE_Name (3~{S},6~{S})-6-hydroxy-3,7-dimethyl-octanoic acid

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

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

InChI 1/C10H20O3/c1-7(2)9(11)5-4-8(3)6-10(12)13/h7-9,11H,4-6H2,1-3H3,(H,12,13)/f/h12H

InChI_3D 1S/C10H20O3/c1-7(2)9(11)5-4-8(3)6-10(12)13/h7-9,11H,4-6H2,1-3H3,(H,12,13)/t8-,9-/m0/s1

AuxInfo 1/1/N:2,3,4,6,7,5,8,9,10,1,13,11,12/E:(1,2)(12,13)/F:2,3,4,6,7,5,8,9,10,1,13,12,11/E:(1,2)/rA:33cCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHHHH/rB:;;;s1;;s6;s2s3;s4s5s6;s7s8;d1;s1;s10;s2;s2;s2;s3;s3;s3;s4;s4;s4;s5;s5;s6;s6;s7;s7;s8;s9;s10;s12;s13;/rC:;-.7679,-5.3301,0;.5981,-4.9641,0;-.134,-2.2321,0;-.5,-.866,0;-1.5,-2.5981,0;-2,-3.4641,0;-.2679,-4.4641,0;-1,-1.7321,0;-1.134,-3.9641,0;1,0,0;-.5,.866,0;-1.634,-4.8301,0;-1.201,-5.0801,0;-.3349,-5.5801,0;-1.0179,-5.7631,0;.8481,-4.5311,0;1.0311,-5.2141,0;.3481,-5.3971,0;-.384,-2.6651,0;.116,-1.799,0;.299,-2.4821,0;-.933,-.616,0;-.067,-1.116,0;-1.067,-2.8481,0;-1.933,-2.3481,0;-2.433,-3.2141,0;-2.25,-3.8971,0;-.0179,-4.0311,0;-1.433,-1.4821,0;-.884,-3.5311,0;-.25,1.299,0;-2.134,-4.8301,0;

Duplicates ChEBI50451_s0;ChEBI64265;ChEBI64269

mol2_Path /CCDB/ChEBI/Database/Compound-0000050000-0000099999/Compound-0000050250-0000050499/ChEBI50451_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000050000-0000099999/Compound-0000050250-0000050499/ChEBI50451_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000050000-0000099999/Compound-0000050250-0000050499/ChEBI50451_s0.sdf

Formula	C₁₀H₂₀O₃
MW	188.27
InChIKey	IQBGVZDRJBTLDN-XWKXFZRBNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	33
Number_Heavy_Atoms	13
Number_Rings	0
Number_Bonds	32
Rotat_Bonds	8
Unbranched_Chain	2
Chiral_Centers	2
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	1.38
logP	1.8943
PSA	57.53
MR	53.1176
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-178.19871
PM7_Total_Energy_ev	-2385.69529
PM7_Electronic_Energy_ev	-13964.68211
PM7_Dipole_Debye	1.32364
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.48
PM7_LUMO_Energy_ev	0.767
PM7_COSMO_Area_square_ang	245.65
PM7_COSMO_Volue_cubic_ang	260.12
PM7_Electron_Affinity_ev	-0.767
PM7_Ionization_Energy_ev	10.48
PM7_Energy_Gap_ev	11.247
PM7_Global_Hardness_ev	5.6235
PM7_Global_Softness_ev	0.17782519783053258
PM7_Chemical_Potential_ev	-4.8565
PM7_Electronigativity_ev	4.8565
PM7_Back_Donation_Energy_ev	-1.405875
PM7_Electrophilicity_ev	2.0970563039032633
OPENEYE_Name	(3~{S},6~{S})-6-hydroxy-3,7-dimethyl-octanoic acid
SMILES	C(=O)(CC(C)CCC(C(C)C)O)O
Canonical_SMILES	C[C@H](CC(=O)O)CC[C@@H](C(C)C)O
InChI	1/C10H20O3/c1-7(2)9(11)5-4-8(3)6-10(12)13/h7-9,11H,4-6H2,1-3H3,(H,12,13)/f/h12H
InChI_3D	1S/C10H20O3/c1-7(2)9(11)5-4-8(3)6-10(12)13/h7-9,11H,4-6H2,1-3H3,(H,12,13)/t8-,9-/m0/s1
AuxInfo	1/1/N:2,3,4,6,7,5,8,9,10,1,13,11,12/E:(1,2)(12,13)/F:2,3,4,6,7,5,8,9,10,1,13,12,11/E:(1,2)/rA:33cCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHHHH/rB:;;;s1;;s6;s2s3;s4s5s6;s7s8;d1;s1;s10;s2;s2;s2;s3;s3;s3;s4;s4;s4;s5;s5;s6;s6;s7;s7;s8;s9;s10;s12;s13;/rC:;-.7679,-5.3301,0;.5981,-4.9641,0;-.134,-2.2321,0;-.5,-.866,0;-1.5,-2.5981,0;-2,-3.4641,0;-.2679,-4.4641,0;-1,-1.7321,0;-1.134,-3.9641,0;1,0,0;-.5,.866,0;-1.634,-4.8301,0;-1.201,-5.0801,0;-.3349,-5.5801,0;-1.0179,-5.7631,0;.8481,-4.5311,0;1.0311,-5.2141,0;.3481,-5.3971,0;-.384,-2.6651,0;.116,-1.799,0;.299,-2.4821,0;-.933,-.616,0;-.067,-1.116,0;-1.067,-2.8481,0;-1.933,-2.3481,0;-2.433,-3.2141,0;-2.25,-3.8971,0;-.0179,-4.0311,0;-1.433,-1.4821,0;-.884,-3.5311,0;-.25,1.299,0;-2.134,-4.8301,0;
Duplicates	ChEBI50451_s0;ChEBI64265;ChEBI64269
mol2_Path	/CCDB/ChEBI/Database/Compound-0000050000-0000099999/Compound-0000050250-0000050499/ChEBI50451_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000050000-0000099999/Compound-0000050250-0000050499/ChEBI50451_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000050000-0000099999/Compound-0000050250-0000050499/ChEBI50451_s0.sdf