CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI36214_s0 (11764)

Formula C₁₂H₂₄O₃

MW 216.32

InChIKey UZNDHCZORMBARB-YHMJCDSINA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 39

Number_Heavy_Atoms 15

Number_Rings 0

Number_Bonds 38

Rotat_Bonds 12

Unbranched_Chain 8

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 2.85

logP 2.9627

PSA 57.53

MR 62.7316

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -188.92275

PM7_Total_Energy_ev -2685.65961

PM7_Electronic_Energy_ev -16455.26625

PM7_Dipole_Debye 2.0627

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.575

PM7_LUMO_Energy_ev 0.633

PM7_COSMO_Area_square_ang 293.19

PM7_COSMO_Volue_cubic_ang 302.8

PM7_Electron_Affinity_ev -0.633

PM7_Ionization_Energy_ev 10.575

PM7_Energy_Gap_ev 11.208

PM7_Global_Hardness_ev 5.604

PM7_Global_Softness_ev 0.17844396859386152

PM7_Chemical_Potential_ev -4.971

PM7_Electronigativity_ev 4.971

PM7_Back_Donation_Energy_ev -1.401

PM7_Electrophilicity_ev 2.2047502676659527

OPENEYE_Name (4~{R})-4-hydroxydodecanoic acid

SMILES C(=O)(CCC(CCCCCCCC)O)O

Canonical_SMILES CCCCCCCC[C@H](CCC(=O)O)O

InChI 1/C12H24O3/c1-2-3-4-5-6-7-8-11(13)9-10-12(14)15/h11,13H,2-10H2,1H3,(H,14,15)/f/h14H

InChI_3D 1S/C12H24O3/c1-2-3-4-5-6-7-8-11(13)9-10-12(14)15/h11,13H,2-10H2,1H3,(H,14,15)/t11-/m1/s1

AuxInfo 1/1/N:2,4,6,7,8,9,10,11,5,3,12,1,15,13,14/E:(14,15)/F:2,4,6,7,8,9,10,11,5,3,12,1,15,14,13/rA:39cCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s2;s3;s4;s6;s7;s8;s9;s10;s5s11;d1;s1;s12;s2;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s14;s15;/rC:;-5.5,-9.5263,0;-.5,-.866,0;-5,-8.6603,0;-1,-1.7321,0;-4.5,-7.7942,0;-4,-6.9282,0;-3.5,-6.0622,0;-3,-5.1962,0;-2.5,-4.3301,0;-2,-3.4641,0;-1.5,-2.5981,0;1,0,0;-.5,.866,0;-.634,-3.0981,0;-5.067,-9.7763,0;-5.933,-9.2763,0;-5.75,-9.9593,0;-.067,-1.116,0;-.933,-.616,0;-5.433,-8.4103,0;-4.567,-8.9103,0;-.567,-1.9821,0;-1.433,-1.4821,0;-4.933,-7.5442,0;-4.067,-8.0442,0;-4.433,-6.6782,0;-3.567,-7.1782,0;-3.933,-5.8122,0;-3.067,-6.3122,0;-3.433,-4.9462,0;-2.567,-5.4462,0;-2.933,-4.0801,0;-2.067,-4.5801,0;-2.433,-3.2141,0;-1.567,-3.7141,0;-1.933,-2.3481,0;-.25,1.299,0;-.201,-2.8481,0;

Duplicates ChEBI36214_s0;ChEBI36215;ChEBI36216

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000036000-0000036249/ChEBI36214_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000036000-0000036249/ChEBI36214_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000036000-0000036249/ChEBI36214_s0.sdf

Formula	C₁₂H₂₄O₃
MW	216.32
InChIKey	UZNDHCZORMBARB-YHMJCDSINA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	39
Number_Heavy_Atoms	15
Number_Rings	0
Number_Bonds	38
Rotat_Bonds	12
Unbranched_Chain	8
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	2.85
logP	2.9627
PSA	57.53
MR	62.7316
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-188.92275
PM7_Total_Energy_ev	-2685.65961
PM7_Electronic_Energy_ev	-16455.26625
PM7_Dipole_Debye	2.0627
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.575
PM7_LUMO_Energy_ev	0.633
PM7_COSMO_Area_square_ang	293.19
PM7_COSMO_Volue_cubic_ang	302.8
PM7_Electron_Affinity_ev	-0.633
PM7_Ionization_Energy_ev	10.575
PM7_Energy_Gap_ev	11.208
PM7_Global_Hardness_ev	5.604
PM7_Global_Softness_ev	0.17844396859386152
PM7_Chemical_Potential_ev	-4.971
PM7_Electronigativity_ev	4.971
PM7_Back_Donation_Energy_ev	-1.401
PM7_Electrophilicity_ev	2.2047502676659527
OPENEYE_Name	(4~{R})-4-hydroxydodecanoic acid
SMILES	C(=O)(CCC(CCCCCCCC)O)O
Canonical_SMILES	CCCCCCCC[C@H](CCC(=O)O)O
InChI	1/C12H24O3/c1-2-3-4-5-6-7-8-11(13)9-10-12(14)15/h11,13H,2-10H2,1H3,(H,14,15)/f/h14H
InChI_3D	1S/C12H24O3/c1-2-3-4-5-6-7-8-11(13)9-10-12(14)15/h11,13H,2-10H2,1H3,(H,14,15)/t11-/m1/s1
AuxInfo	1/1/N:2,4,6,7,8,9,10,11,5,3,12,1,15,13,14/E:(14,15)/F:2,4,6,7,8,9,10,11,5,3,12,1,15,14,13/rA:39cCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s2;s3;s4;s6;s7;s8;s9;s10;s5s11;d1;s1;s12;s2;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s14;s15;/rC:;-5.5,-9.5263,0;-.5,-.866,0;-5,-8.6603,0;-1,-1.7321,0;-4.5,-7.7942,0;-4,-6.9282,0;-3.5,-6.0622,0;-3,-5.1962,0;-2.5,-4.3301,0;-2,-3.4641,0;-1.5,-2.5981,0;1,0,0;-.5,.866,0;-.634,-3.0981,0;-5.067,-9.7763,0;-5.933,-9.2763,0;-5.75,-9.9593,0;-.067,-1.116,0;-.933,-.616,0;-5.433,-8.4103,0;-4.567,-8.9103,0;-.567,-1.9821,0;-1.433,-1.4821,0;-4.933,-7.5442,0;-4.067,-8.0442,0;-4.433,-6.6782,0;-3.567,-7.1782,0;-3.933,-5.8122,0;-3.067,-6.3122,0;-3.433,-4.9462,0;-2.567,-5.4462,0;-2.933,-4.0801,0;-2.067,-4.5801,0;-2.433,-3.2141,0;-1.567,-3.7141,0;-1.933,-2.3481,0;-.25,1.299,0;-.201,-2.8481,0;
Duplicates	ChEBI36214_s0;ChEBI36215;ChEBI36216
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000036000-0000036249/ChEBI36214_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000036000-0000036249/ChEBI36214_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000036000-0000036249/ChEBI36214_s0.sdf