CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI34508_s0 (11018)

Formula C₁₆H₃₁ClO₃

MW 306.87

InChIKey YTOQELMVXKVDDX-LILDFLRNNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 51

Number_Heavy_Atoms 20

Number_Rings 0

Number_Bonds 50

Rotat_Bonds 16

Unbranched_Chain 7

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 4.97

logP 4.7404

PSA 57.53

MR 86.7556

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -218.07805

PM7_Total_Energy_ev -3539.03382

PM7_Electronic_Energy_ev -24544.60159

PM7_Dipole_Debye 4.70212

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.594

PM7_LUMO_Energy_ev 0.8

PM7_COSMO_Area_square_ang 389.51

PM7_COSMO_Volue_cubic_ang 414.88

PM7_Electron_Affinity_ev -0.8

PM7_Ionization_Energy_ev 10.594

PM7_Energy_Gap_ev 11.394

PM7_Global_Hardness_ev 5.697

PM7_Global_Softness_ev 0.175530981218185

PM7_Chemical_Potential_ev -4.897

PM7_Electronigativity_ev 4.897

PM7_Back_Donation_Energy_ev -1.42425

PM7_Electrophilicity_ev 2.1046699139898193

OPENEYE_Name (9~{S},10~{R})-9-chloro-10-hydroxy-hexadecanoic acid

SMILES C(=O)(CCCCCCCC(C(CCCCCC)O)Cl)O

Canonical_SMILES CCCCCC[C@H]([C@H](CCCCCCCC(=O)O)Cl)O

InChI 1/C16H31ClO3/c1-2-3-4-9-12-15(18)14(17)11-8-6-5-7-10-13-16(19)20/h14-15,18H,2-13H2,1H3,(H,19,20)/f/h19H

InChI_3D 1S/C16H31ClO3/c1-2-3-4-9-12-15(18)14(17)11-8-6-5-7-10-13-16(19)20/h14-15,18H,2-13H2,1H3,(H,19,20)/t14-,15+/m0/s1

AuxInfo 1/1/N:2,4,6,8,9,10,7,12,11,5,14,13,3,16,15,1,20,19,17,18/E:(19,20)/F:2,4,6,8,9,10,7,12,11,5,14,13,3,16,15,1,20,19,18,17/rA:51cCCCCCCCCCCCCCCCCOOOClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s2;s3;s4;s5;s6;s7;s9;s8;s10;s11;s12;s13;s14s15;d1;s1;s15;s16;s2;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s16;s18;s19;/rC:;-7.5,-12.9904,0;-.5,-.866,0;-7,-12.1244,0;-1,-1.7321,0;-6.5,-11.2583,0;-1.5,-2.5981,0;-6,-10.3923,0;-2,-3.4641,0;-2.5,-4.3301,0;-5.5,-9.5263,0;-3,-5.1962,0;-5,-8.6603,0;-3.5,-6.0622,0;-4.5,-7.7942,0;-4,-6.9282,0;1,0,0;-.5,.866,0;-3.634,-8.2942,0;-4.866,-6.4282,0;-7.933,-12.7404,0;-7.067,-13.2404,0;-7.75,-13.4234,0;-.933,-.616,0;-.067,-1.116,0;-6.567,-12.3744,0;-7.433,-11.8744,0;-1.433,-1.4821,0;-.567,-1.9821,0;-6.067,-11.5083,0;-6.933,-11.0083,0;-1.933,-2.3481,0;-1.067,-2.8481,0;-5.567,-10.6423,0;-6.433,-10.1423,0;-2.433,-3.2141,0;-1.567,-3.7141,0;-2.933,-4.0801,0;-2.067,-4.5801,0;-5.067,-9.7763,0;-5.933,-9.2763,0;-3.433,-4.9462,0;-2.567,-5.4462,0;-4.567,-8.9103,0;-5.433,-8.4103,0;-3.933,-5.8122,0;-3.067,-6.3122,0;-4.933,-7.5442,0;-3.567,-7.1782,0;-.25,1.299,0;-3.634,-8.7942,0;

Duplicates ChEBI34508_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034500-0000034749/ChEBI34508_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034500-0000034749/ChEBI34508_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034500-0000034749/ChEBI34508_s0.sdf

Formula	C₁₆H₃₁ClO₃
MW	306.87
InChIKey	YTOQELMVXKVDDX-LILDFLRNNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	51
Number_Heavy_Atoms	20
Number_Rings	0
Number_Bonds	50
Rotat_Bonds	16
Unbranched_Chain	7
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	4.97
logP	4.7404
PSA	57.53
MR	86.7556
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-218.07805
PM7_Total_Energy_ev	-3539.03382
PM7_Electronic_Energy_ev	-24544.60159
PM7_Dipole_Debye	4.70212
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.594
PM7_LUMO_Energy_ev	0.8
PM7_COSMO_Area_square_ang	389.51
PM7_COSMO_Volue_cubic_ang	414.88
PM7_Electron_Affinity_ev	-0.8
PM7_Ionization_Energy_ev	10.594
PM7_Energy_Gap_ev	11.394
PM7_Global_Hardness_ev	5.697
PM7_Global_Softness_ev	0.175530981218185
PM7_Chemical_Potential_ev	-4.897
PM7_Electronigativity_ev	4.897
PM7_Back_Donation_Energy_ev	-1.42425
PM7_Electrophilicity_ev	2.1046699139898193
OPENEYE_Name	(9~{S},10~{R})-9-chloro-10-hydroxy-hexadecanoic acid
SMILES	C(=O)(CCCCCCCC(C(CCCCCC)O)Cl)O
Canonical_SMILES	CCCCCC[C@H]([C@H](CCCCCCCC(=O)O)Cl)O
InChI	1/C16H31ClO3/c1-2-3-4-9-12-15(18)14(17)11-8-6-5-7-10-13-16(19)20/h14-15,18H,2-13H2,1H3,(H,19,20)/f/h19H
InChI_3D	1S/C16H31ClO3/c1-2-3-4-9-12-15(18)14(17)11-8-6-5-7-10-13-16(19)20/h14-15,18H,2-13H2,1H3,(H,19,20)/t14-,15+/m0/s1
AuxInfo	1/1/N:2,4,6,8,9,10,7,12,11,5,14,13,3,16,15,1,20,19,17,18/E:(19,20)/F:2,4,6,8,9,10,7,12,11,5,14,13,3,16,15,1,20,19,18,17/rA:51cCCCCCCCCCCCCCCCCOOOClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s2;s3;s4;s5;s6;s7;s9;s8;s10;s11;s12;s13;s14s15;d1;s1;s15;s16;s2;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s16;s18;s19;/rC:;-7.5,-12.9904,0;-.5,-.866,0;-7,-12.1244,0;-1,-1.7321,0;-6.5,-11.2583,0;-1.5,-2.5981,0;-6,-10.3923,0;-2,-3.4641,0;-2.5,-4.3301,0;-5.5,-9.5263,0;-3,-5.1962,0;-5,-8.6603,0;-3.5,-6.0622,0;-4.5,-7.7942,0;-4,-6.9282,0;1,0,0;-.5,.866,0;-3.634,-8.2942,0;-4.866,-6.4282,0;-7.933,-12.7404,0;-7.067,-13.2404,0;-7.75,-13.4234,0;-.933,-.616,0;-.067,-1.116,0;-6.567,-12.3744,0;-7.433,-11.8744,0;-1.433,-1.4821,0;-.567,-1.9821,0;-6.067,-11.5083,0;-6.933,-11.0083,0;-1.933,-2.3481,0;-1.067,-2.8481,0;-5.567,-10.6423,0;-6.433,-10.1423,0;-2.433,-3.2141,0;-1.567,-3.7141,0;-2.933,-4.0801,0;-2.067,-4.5801,0;-5.067,-9.7763,0;-5.933,-9.2763,0;-3.433,-4.9462,0;-2.567,-5.4462,0;-4.567,-8.9103,0;-5.433,-8.4103,0;-3.933,-5.8122,0;-3.067,-6.3122,0;-4.933,-7.5442,0;-3.567,-7.1782,0;-.25,1.299,0;-3.634,-8.7942,0;
Duplicates	ChEBI34508_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034500-0000034749/ChEBI34508_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034500-0000034749/ChEBI34508_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034500-0000034749/ChEBI34508_s0.sdf