CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI179963_s0 (95881)

Formula C₁₇H₃₄O₂

MW 270.45

InChIKey DNABEQSTCCBXAX-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 2

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 -172.5448

PM7_Total_Energy_ev -3140.13947

PM7_Electronic_Energy_ev -22531.82564

PM7_Dipole_Debye 1.78011

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.789

PM7_LUMO_Energy_ev 0.863

PM7_COSMO_Area_square_ang 375.19

PM7_COSMO_Volue_cubic_ang 401.29

PM7_Electron_Affinity_ev -0.863

PM7_Ionization_Energy_ev 10.789

PM7_Energy_Gap_ev 11.652

PM7_Global_Hardness_ev 5.826

PM7_Global_Softness_ev 0.17164435290078955

PM7_Chemical_Potential_ev -4.963

PM7_Electronigativity_ev 4.963

PM7_Back_Donation_Energy_ev -1.4565

PM7_Electrophilicity_ev 2.113917696532784

OPENEYE_Name (4~{R},8~{R})-4,8-dimethylpentadecanoic acid

SMILES C(=O)(CCC(C)CCCC(C)CCCCCCC)O

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

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

InChI_3D 1S/C17H34O2/c1-4-5-6-7-8-10-15(2)11-9-12-16(3)13-14-17(18)19/h15-16H,4-14H2,1-3H3,(H,18,19)/t15-,16-/m1/s1

AuxInfo 1/1/N:2,4,3,6,8,9,10,11,12,13,15,14,7,5,17,16,1,18,19/E:(18,19)/F:2,4,3,6,8,9,10,11,12,13,15,14,7,5,17,16,1,19,18/rA:53cCCCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1;s2;s5;s6;s8;s9;s10;;s11;s12;s12;s3s7s14;s4s13s15;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:;8.0263,-8.0981,0;-2.366,-2.0981,0;2.4641,-3.7321,0;-.5,-.866,0;7.1603,-7.5981,0;-1,-1.7321,0;6.2942,-7.0981,0;5.4282,-6.5981,0;4.5622,-6.0981,0;3.6962,-5.5981,0;.2321,-3.5981,0;2.8301,-5.0981,0;-.634,-3.0981,0;1.0981,-4.0981,0;-1.5,-2.5981,0;1.9641,-4.5981,0;1,0,0;-.5,.866,0;8.2763,-7.6651,0;7.7763,-8.5311,0;8.4593,-8.3481,0;-2.616,-2.5311,0;-2.116,-1.6651,0;-2.799,-1.8481,0;2.0311,-3.4821,0;2.8971,-3.9821,0;2.7141,-3.299,0;-.933,-.616,0;-.067,-1.116,0;6.9103,-8.0311,0;7.4103,-7.1651,0;-.567,-1.9821,0;-1.433,-1.4821,0;6.0442,-7.5311,0;6.5442,-6.6651,0;5.1782,-7.0311,0;5.6782,-6.1651,0;4.3122,-6.5311,0;4.8122,-5.6651,0;3.4462,-6.0311,0;3.9462,-5.1651,0;.4821,-3.1651,0;-.0179,-4.0311,0;2.5801,-5.5311,0;3.0801,-4.6651,0;-.884,-3.5311,0;-.384,-2.6651,0;1.3481,-3.6651,0;.8481,-4.5311,0;-1.75,-3.0311,0;1.7141,-5.0311,0;-.25,1.299,0;

Duplicates ChEBI179963_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179750-0000179999/ChEBI179963_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179750-0000179999/ChEBI179963_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179750-0000179999/ChEBI179963_s0.sdf

Formula	C₁₇H₃₄O₂
MW	270.45
InChIKey	DNABEQSTCCBXAX-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	2
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	-172.5448
PM7_Total_Energy_ev	-3140.13947
PM7_Electronic_Energy_ev	-22531.82564
PM7_Dipole_Debye	1.78011
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.789
PM7_LUMO_Energy_ev	0.863
PM7_COSMO_Area_square_ang	375.19
PM7_COSMO_Volue_cubic_ang	401.29
PM7_Electron_Affinity_ev	-0.863
PM7_Ionization_Energy_ev	10.789
PM7_Energy_Gap_ev	11.652
PM7_Global_Hardness_ev	5.826
PM7_Global_Softness_ev	0.17164435290078955
PM7_Chemical_Potential_ev	-4.963
PM7_Electronigativity_ev	4.963
PM7_Back_Donation_Energy_ev	-1.4565
PM7_Electrophilicity_ev	2.113917696532784
OPENEYE_Name	(4~{R},8~{R})-4,8-dimethylpentadecanoic acid
SMILES	C(=O)(CCC(C)CCCC(C)CCCCCCC)O
Canonical_SMILES	CCCCCCC[C@H](CCC[C@H](CCC(=O)O)C)C
InChI	1/C17H34O2/c1-4-5-6-7-8-10-15(2)11-9-12-16(3)13-14-17(18)19/h15-16H,4-14H2,1-3H3,(H,18,19)/f/h18H
InChI_3D	1S/C17H34O2/c1-4-5-6-7-8-10-15(2)11-9-12-16(3)13-14-17(18)19/h15-16H,4-14H2,1-3H3,(H,18,19)/t15-,16-/m1/s1
AuxInfo	1/1/N:2,4,3,6,8,9,10,11,12,13,15,14,7,5,17,16,1,18,19/E:(18,19)/F:2,4,3,6,8,9,10,11,12,13,15,14,7,5,17,16,1,19,18/rA:53cCCCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1;s2;s5;s6;s8;s9;s10;;s11;s12;s12;s3s7s14;s4s13s15;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:;8.0263,-8.0981,0;-2.366,-2.0981,0;2.4641,-3.7321,0;-.5,-.866,0;7.1603,-7.5981,0;-1,-1.7321,0;6.2942,-7.0981,0;5.4282,-6.5981,0;4.5622,-6.0981,0;3.6962,-5.5981,0;.2321,-3.5981,0;2.8301,-5.0981,0;-.634,-3.0981,0;1.0981,-4.0981,0;-1.5,-2.5981,0;1.9641,-4.5981,0;1,0,0;-.5,.866,0;8.2763,-7.6651,0;7.7763,-8.5311,0;8.4593,-8.3481,0;-2.616,-2.5311,0;-2.116,-1.6651,0;-2.799,-1.8481,0;2.0311,-3.4821,0;2.8971,-3.9821,0;2.7141,-3.299,0;-.933,-.616,0;-.067,-1.116,0;6.9103,-8.0311,0;7.4103,-7.1651,0;-.567,-1.9821,0;-1.433,-1.4821,0;6.0442,-7.5311,0;6.5442,-6.6651,0;5.1782,-7.0311,0;5.6782,-6.1651,0;4.3122,-6.5311,0;4.8122,-5.6651,0;3.4462,-6.0311,0;3.9462,-5.1651,0;.4821,-3.1651,0;-.0179,-4.0311,0;2.5801,-5.5311,0;3.0801,-4.6651,0;-.884,-3.5311,0;-.384,-2.6651,0;1.3481,-3.6651,0;.8481,-4.5311,0;-1.75,-3.0311,0;1.7141,-5.0311,0;-.25,1.299,0;
Duplicates	ChEBI179963_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179750-0000179999/ChEBI179963_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179750-0000179999/ChEBI179963_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179750-0000179999/ChEBI179963_s0.sdf