CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI179981_s0 (95898)

Formula C₁₇H₃₄O₂

MW 270.45

InChIKey HOTWXTNEUCIUPL-GPQMBLKYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 53

Number_Heavy_Atoms 19

Number_Rings 0

Number_Bonds 52

Rotat_Bonds 14

Unbranched_Chain 7

Chiral_Centers 1

ONatoms 2

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 2

Lipinski_Violations 1

XLogP3 0

XLogP 6.2

logP 5.6542

PSA 37.3

MR 85.6048

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -172.42835

PM7_Total_Energy_ev -3140.13882

PM7_Electronic_Energy_ev -22422.88556

PM7_Dipole_Debye 1.85694

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.868

PM7_LUMO_Energy_ev 0.809

PM7_COSMO_Area_square_ang 375.78

PM7_COSMO_Volue_cubic_ang 405.24

PM7_Electron_Affinity_ev -0.809

PM7_Ionization_Energy_ev 10.868

PM7_Energy_Gap_ev 11.677

PM7_Global_Hardness_ev 5.8385

PM7_Global_Softness_ev 0.1712768690588336

PM7_Chemical_Potential_ev -5.0295

PM7_Electronigativity_ev 5.0295

PM7_Back_Donation_Energy_ev -1.459625

PM7_Electrophilicity_ev 2.1662987282692474

OPENEYE_Name (9~{S})-9,14-dimethylpentadecanoic acid

SMILES C(=O)(CCCCCCCC(C)CCCCC(C)C)O

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

InChI 1/C17H34O2/c1-15(2)11-9-10-13-16(3)12-7-5-4-6-8-14-17(18)19/h15-16H,4-14H2,1-3H3,(H,18,19)/f/h18H

InChI_3D 1S/C17H34O2/c1-15(2)11-9-10-13-16(3)12-7-5-4-6-8-14-17(18)19/h15-16H,4-14H2,1-3H3,(H,18,19)/t16-/m0/s1

AuxInfo 1/1/N:2,3,4,8,9,7,10,6,11,12,13,14,15,5,16,17,1,18,19/E:(1,2)(18,19)/F:2,3,4,8,9,7,10,6,11,12,13,14,15,5,16,17,1,19,18/E:(1,2)/rA:53cCCCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1;s5;s6;s7;s8;s9;;s11;s11;s10;s12;s2s3s13;s4s14s15;d1;s1;s2;s2;s2;s3;s3;s3;s4;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s17;s19;/rC:;-7.366,-10.7583,0;-7,-12.1244,0;-3.134,-7.4282,0;-.5,-.866,0;-1,-1.7321,0;-1.5,-2.5981,0;-2,-3.4641,0;-2.5,-4.3301,0;-3,-5.1962,0;-5.5,-9.5263,0;-5,-8.6603,0;-6,-10.3923,0;-3.5,-6.0622,0;-4.5,-7.7942,0;-6.5,-11.2583,0;-4,-6.9282,0;1,0,0;-.5,.866,0;-7.116,-10.3253,0;-7.616,-11.1913,0;-7.799,-10.5083,0;-7.433,-11.8744,0;-6.567,-12.3744,0;-7.25,-12.5574,0;-3.384,-7.8612,0;-2.884,-6.9952,0;-2.701,-7.6782,0;-.067,-1.116,0;-.933,-.616,0;-1.433,-1.4821,0;-.567,-1.9821,0;-1.933,-2.3481,0;-1.067,-2.8481,0;-2.433,-3.2141,0;-1.567,-3.7141,0;-2.067,-4.5801,0;-2.933,-4.0801,0;-2.567,-5.4462,0;-3.433,-4.9462,0;-5.933,-9.2763,0;-5.067,-9.7763,0;-4.567,-8.9103,0;-5.433,-8.4103,0;-6.433,-10.1423,0;-5.567,-10.6423,0;-3.933,-5.8122,0;-3.067,-6.3122,0;-4.067,-8.0442,0;-4.933,-7.5442,0;-6.067,-11.5083,0;-4.433,-6.6782,0;-.25,1.299,0;

Duplicates ChEBI179981_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179750-0000179999/ChEBI179981_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179750-0000179999/ChEBI179981_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179750-0000179999/ChEBI179981_s0.sdf

Formula	C₁₇H₃₄O₂
MW	270.45
InChIKey	HOTWXTNEUCIUPL-GPQMBLKYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	53
Number_Heavy_Atoms	19
Number_Rings	0
Number_Bonds	52
Rotat_Bonds	14
Unbranched_Chain	7
Chiral_Centers	1
ONatoms	2
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	2
Lipinski_Violations	1
XLogP3	0
XLogP	6.2
logP	5.6542
PSA	37.3
MR	85.6048
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-172.42835
PM7_Total_Energy_ev	-3140.13882
PM7_Electronic_Energy_ev	-22422.88556
PM7_Dipole_Debye	1.85694
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.868
PM7_LUMO_Energy_ev	0.809
PM7_COSMO_Area_square_ang	375.78
PM7_COSMO_Volue_cubic_ang	405.24
PM7_Electron_Affinity_ev	-0.809
PM7_Ionization_Energy_ev	10.868
PM7_Energy_Gap_ev	11.677
PM7_Global_Hardness_ev	5.8385
PM7_Global_Softness_ev	0.1712768690588336
PM7_Chemical_Potential_ev	-5.0295
PM7_Electronigativity_ev	5.0295
PM7_Back_Donation_Energy_ev	-1.459625
PM7_Electrophilicity_ev	2.1662987282692474
OPENEYE_Name	(9~{S})-9,14-dimethylpentadecanoic acid
SMILES	C(=O)(CCCCCCCC(C)CCCCC(C)C)O
Canonical_SMILES	C[C@H](CCCCC(C)C)CCCCCCCC(=O)O
InChI	1/C17H34O2/c1-15(2)11-9-10-13-16(3)12-7-5-4-6-8-14-17(18)19/h15-16H,4-14H2,1-3H3,(H,18,19)/f/h18H
InChI_3D	1S/C17H34O2/c1-15(2)11-9-10-13-16(3)12-7-5-4-6-8-14-17(18)19/h15-16H,4-14H2,1-3H3,(H,18,19)/t16-/m0/s1
AuxInfo	1/1/N:2,3,4,8,9,7,10,6,11,12,13,14,15,5,16,17,1,18,19/E:(1,2)(18,19)/F:2,3,4,8,9,7,10,6,11,12,13,14,15,5,16,17,1,19,18/E:(1,2)/rA:53cCCCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1;s5;s6;s7;s8;s9;;s11;s11;s10;s12;s2s3s13;s4s14s15;d1;s1;s2;s2;s2;s3;s3;s3;s4;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s17;s19;/rC:;-7.366,-10.7583,0;-7,-12.1244,0;-3.134,-7.4282,0;-.5,-.866,0;-1,-1.7321,0;-1.5,-2.5981,0;-2,-3.4641,0;-2.5,-4.3301,0;-3,-5.1962,0;-5.5,-9.5263,0;-5,-8.6603,0;-6,-10.3923,0;-3.5,-6.0622,0;-4.5,-7.7942,0;-6.5,-11.2583,0;-4,-6.9282,0;1,0,0;-.5,.866,0;-7.116,-10.3253,0;-7.616,-11.1913,0;-7.799,-10.5083,0;-7.433,-11.8744,0;-6.567,-12.3744,0;-7.25,-12.5574,0;-3.384,-7.8612,0;-2.884,-6.9952,0;-2.701,-7.6782,0;-.067,-1.116,0;-.933,-.616,0;-1.433,-1.4821,0;-.567,-1.9821,0;-1.933,-2.3481,0;-1.067,-2.8481,0;-2.433,-3.2141,0;-1.567,-3.7141,0;-2.067,-4.5801,0;-2.933,-4.0801,0;-2.567,-5.4462,0;-3.433,-4.9462,0;-5.933,-9.2763,0;-5.067,-9.7763,0;-4.567,-8.9103,0;-5.433,-8.4103,0;-6.433,-10.1423,0;-5.567,-10.6423,0;-3.933,-5.8122,0;-3.067,-6.3122,0;-4.067,-8.0442,0;-4.933,-7.5442,0;-6.067,-11.5083,0;-4.433,-6.6782,0;-.25,1.299,0;
Duplicates	ChEBI179981_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179750-0000179999/ChEBI179981_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179750-0000179999/ChEBI179981_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179750-0000179999/ChEBI179981_s0.sdf