CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI179444_s0 (95439)

Formula C₇H₁₄O₃

MW 146.19

InChIKey ICKVZOWXZYBERI-BGGKNDAXNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 24

Number_Heavy_Atoms 10

Number_Rings 0

Number_Bonds 23

Rotat_Bonds 7

Unbranched_Chain 3

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 0.38

logP 1.0122

PSA 57.53

MR 38.6966

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -165.15507

PM7_Total_Energy_ev -1935.9315

PM7_Electronic_Energy_ev -9366.66298

PM7_Dipole_Debye 3.67007

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.627

PM7_LUMO_Energy_ev 0.79

PM7_COSMO_Area_square_ang 197.33

PM7_COSMO_Volue_cubic_ang 194.82

PM7_Electron_Affinity_ev -0.79

PM7_Ionization_Energy_ev 10.627

PM7_Energy_Gap_ev 11.417

PM7_Global_Hardness_ev 5.7085

PM7_Global_Softness_ev 0.17517736708417272

PM7_Chemical_Potential_ev -4.9185

PM7_Electronigativity_ev 4.9185

PM7_Back_Donation_Energy_ev -1.427125

PM7_Electrophilicity_ev 2.118914097398616

OPENEYE_Name (5~{R})-5-hydroxyheptanoic acid

SMILES C(=O)(CCCC(CC)O)O

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

InChI 1/C7H14O3/c1-2-6(8)4-3-5-7(9)10/h6,8H,2-5H2,1H3,(H,9,10)/f/h9H

InChI_3D 1S/C7H14O3/c1-2-6(8)4-3-5-7(9)10/h6,8H,2-5H2,1H3,(H,9,10)/t6-/m1/s1

AuxInfo 1/1/N:2,4,5,6,3,7,1,10,8,9/E:(9,10)/F:2,4,5,6,3,7,1,10,9,8/rA:24cCCCCCCCOOOHHHHHHHHHHHHHH/rB:;s1;s2;s3;s5;s4s6;d1;s1;s7;s2;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s9;s10;/rC:;-3,-5.1962,0;-.5,-.866,0;-2.5,-4.3301,0;-1,-1.7321,0;-1.5,-2.5981,0;-2,-3.4641,0;1,0,0;-.5,.866,0;-1.134,-3.9641,0;-3.433,-4.9462,0;-2.567,-5.4462,0;-3.25,-5.6292,0;-.933,-.616,0;-.067,-1.116,0;-2.067,-4.5801,0;-2.933,-4.0801,0;-1.433,-1.4821,0;-.567,-1.9821,0;-1.933,-2.3481,0;-1.067,-2.8481,0;-2.433,-3.2141,0;-.25,1.299,0;-1.134,-4.4641,0;

Duplicates ChEBI179444_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179250-0000179499/ChEBI179444_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179250-0000179499/ChEBI179444_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179250-0000179499/ChEBI179444_s0.sdf

Formula	C₇H₁₄O₃
MW	146.19
InChIKey	ICKVZOWXZYBERI-BGGKNDAXNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	24
Number_Heavy_Atoms	10
Number_Rings	0
Number_Bonds	23
Rotat_Bonds	7
Unbranched_Chain	3
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	0.38
logP	1.0122
PSA	57.53
MR	38.6966
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-165.15507
PM7_Total_Energy_ev	-1935.9315
PM7_Electronic_Energy_ev	-9366.66298
PM7_Dipole_Debye	3.67007
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.627
PM7_LUMO_Energy_ev	0.79
PM7_COSMO_Area_square_ang	197.33
PM7_COSMO_Volue_cubic_ang	194.82
PM7_Electron_Affinity_ev	-0.79
PM7_Ionization_Energy_ev	10.627
PM7_Energy_Gap_ev	11.417
PM7_Global_Hardness_ev	5.7085
PM7_Global_Softness_ev	0.17517736708417272
PM7_Chemical_Potential_ev	-4.9185
PM7_Electronigativity_ev	4.9185
PM7_Back_Donation_Energy_ev	-1.427125
PM7_Electrophilicity_ev	2.118914097398616
OPENEYE_Name	(5~{R})-5-hydroxyheptanoic acid
SMILES	C(=O)(CCCC(CC)O)O
Canonical_SMILES	CC[C@H](CCCC(=O)O)O
InChI	1/C7H14O3/c1-2-6(8)4-3-5-7(9)10/h6,8H,2-5H2,1H3,(H,9,10)/f/h9H
InChI_3D	1S/C7H14O3/c1-2-6(8)4-3-5-7(9)10/h6,8H,2-5H2,1H3,(H,9,10)/t6-/m1/s1
AuxInfo	1/1/N:2,4,5,6,3,7,1,10,8,9/E:(9,10)/F:2,4,5,6,3,7,1,10,9,8/rA:24cCCCCCCCOOOHHHHHHHHHHHHHH/rB:;s1;s2;s3;s5;s4s6;d1;s1;s7;s2;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s9;s10;/rC:;-3,-5.1962,0;-.5,-.866,0;-2.5,-4.3301,0;-1,-1.7321,0;-1.5,-2.5981,0;-2,-3.4641,0;1,0,0;-.5,.866,0;-1.134,-3.9641,0;-3.433,-4.9462,0;-2.567,-5.4462,0;-3.25,-5.6292,0;-.933,-.616,0;-.067,-1.116,0;-2.067,-4.5801,0;-2.933,-4.0801,0;-1.433,-1.4821,0;-.567,-1.9821,0;-1.933,-2.3481,0;-1.067,-2.8481,0;-2.433,-3.2141,0;-.25,1.299,0;-1.134,-4.4641,0;
Duplicates	ChEBI179444_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179250-0000179499/ChEBI179444_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179250-0000179499/ChEBI179444_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179250-0000179499/ChEBI179444_s0.sdf