CompChem-Database: compound details

CompChem-Database: details for selected entry

DB07930 (7434)

Formula C₁₂H₂₄O₃

MW 216.32

InChIKey MUCMKTPAZLSKTL-YHMJCDSINA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 39

Number_Heavy_Atoms 15

Number_Rings 0

Number_Bonds 38

Rotat_Bonds 12

Unbranched_Chain 9

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 3.53

logP 2.9627

PSA 57.53

MR 62.7316

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -188.00065

PM7_Total_Energy_ev -2685.63139

PM7_Electronic_Energy_ev -16202.63982

PM7_Dipole_Debye 2.51681

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.711

PM7_LUMO_Energy_ev 0.82

PM7_COSMO_Area_square_ang 296.19

PM7_COSMO_Volue_cubic_ang 302.4

PM7_Electron_Affinity_ev -0.82

PM7_Ionization_Energy_ev 10.711

PM7_Energy_Gap_ev 11.531

PM7_Global_Hardness_ev 5.7655

PM7_Global_Softness_ev 0.17344549475327378

PM7_Chemical_Potential_ev -4.9455

PM7_Electronigativity_ev 4.9455

PM7_Back_Donation_Energy_ev -1.441375

PM7_Electrophilicity_ev 2.1210623753360505

OPENEYE_Name (3~{R})-3-hydroxydodecanoic acid

SMILES C(=O)(CC(CCCCCCCCC)O)O

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

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

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

AuxInfo 1/1/N:2,4,5,6,7,8,9,10,11,3,12,1,15,13,14/E:(14,15)/F:2,4,5,6,7,8,9,10,11,3,12,1,15,14,13/rA:39cCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s2;s4;s5;s6;s7;s8;s9;s10;s3s11;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;-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,-1.7321,0;1,0,0;-.5,.866,0;-.134,-2.2321,0;-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;-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;-1.067,-2.8481,0;-1.433,-1.4821,0;-.25,1.299,0;.299,-1.9821,0;

Duplicates DB07930

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/DB07930.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/DB07930.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/DB07930.sdf

Formula	C₁₂H₂₄O₃
MW	216.32
InChIKey	MUCMKTPAZLSKTL-YHMJCDSINA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	39
Number_Heavy_Atoms	15
Number_Rings	0
Number_Bonds	38
Rotat_Bonds	12
Unbranched_Chain	9
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	3.53
logP	2.9627
PSA	57.53
MR	62.7316
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-188.00065
PM7_Total_Energy_ev	-2685.63139
PM7_Electronic_Energy_ev	-16202.63982
PM7_Dipole_Debye	2.51681
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.711
PM7_LUMO_Energy_ev	0.82
PM7_COSMO_Area_square_ang	296.19
PM7_COSMO_Volue_cubic_ang	302.4
PM7_Electron_Affinity_ev	-0.82
PM7_Ionization_Energy_ev	10.711
PM7_Energy_Gap_ev	11.531
PM7_Global_Hardness_ev	5.7655
PM7_Global_Softness_ev	0.17344549475327378
PM7_Chemical_Potential_ev	-4.9455
PM7_Electronigativity_ev	4.9455
PM7_Back_Donation_Energy_ev	-1.441375
PM7_Electrophilicity_ev	2.1210623753360505
OPENEYE_Name	(3~{R})-3-hydroxydodecanoic acid
SMILES	C(=O)(CC(CCCCCCCCC)O)O
Canonical_SMILES	CCCCCCCCC[C@H](CC(=O)O)O
InChI	1/C12H24O3/c1-2-3-4-5-6-7-8-9-11(13)10-12(14)15/h11,13H,2-10H2,1H3,(H,14,15)/f/h14H
InChI_3D	1S/C12H24O3/c1-2-3-4-5-6-7-8-9-11(13)10-12(14)15/h11,13H,2-10H2,1H3,(H,14,15)/t11-/m1/s1
AuxInfo	1/1/N:2,4,5,6,7,8,9,10,11,3,12,1,15,13,14/E:(14,15)/F:2,4,5,6,7,8,9,10,11,3,12,1,15,14,13/rA:39cCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s2;s4;s5;s6;s7;s8;s9;s10;s3s11;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;-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,-1.7321,0;1,0,0;-.5,.866,0;-.134,-2.2321,0;-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;-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;-1.067,-2.8481,0;-1.433,-1.4821,0;-.25,1.299,0;.299,-1.9821,0;
Duplicates	DB07930
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/DB07930.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/DB07930.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/DB07930.sdf