CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI179972 (95890)

Formula C₁₇H₃₄O₂

MW 270.45

InChIKey AMCIEXNSDXERAY-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 13

Unbranched_Chain 3

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 5.96

logP 5.5101

PSA 37.3

MR 85.6048

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -172.87951

PM7_Total_Energy_ev -3140.1353

PM7_Electronic_Energy_ev -23218.16878

PM7_Dipole_Debye 1.77482

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.79

PM7_LUMO_Energy_ev 0.84

PM7_COSMO_Area_square_ang 371.47

PM7_COSMO_Volue_cubic_ang 404.64

PM7_Electron_Affinity_ev -0.84

PM7_Ionization_Energy_ev 10.79

PM7_Energy_Gap_ev 11.63

PM7_Global_Hardness_ev 5.815

PM7_Global_Softness_ev 0.17196904557179707

PM7_Chemical_Potential_ev -4.975

PM7_Electronigativity_ev 4.975

PM7_Back_Donation_Energy_ev -1.45375

PM7_Electrophilicity_ev 2.12817067927773

OPENEYE_Name (5~{R},9~{R})-5,9,13-trimethyltetradecanoic acid

SMILES C(=O)(CCCC(C)CCCC(C)CCCC(C)C)O

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

InChI 1/C17H34O2/c1-14(2)8-5-9-15(3)10-6-11-16(4)12-7-13-17(18)19/h14-16H,5-13H2,1-4H3,(H,18,19)/f/h18H

InChI_3D 1S/C17H34O2/c1-14(2)8-5-9-15(3)10-6-11-16(4)12-7-13-17(18)19/h14-16H,5-13H2,1-4H3,(H,18,19)/t15-,16-/m1/s1

AuxInfo 1/1/N:2,3,5,4,8,9,7,11,12,14,13,10,6,15,17,16,1,18,19/E:(1,2)(18,19)/F:2,3,5,4,8,9,7,11,12,14,13,10,6,15,17,16,1,19,18/E:(1,2)/rA:53cCCCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s1;s6;;;s7;s8;s8;s9;s9;s2s3s11;s4s10s13;s5s12s14;d1;s1;s2;s2;s2;s3;s3;s3;s4;s4;s4;s5;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s16;s17;s19;/rC:;-1.4019,-8.4282,0;-1.0359,-9.7942,0;2.5981,-1.5,0;.5981,-4.9641,0;-.5,-.866,0;.366,-1.366,0;.4641,-7.1962,0;2.4641,-3.7321,0;1.2321,-1.866,0;-.0359,-8.0622,0;.9641,-6.3301,0;2.9641,-2.866,0;1.9641,-4.5981,0;-.5359,-8.9282,0;2.0981,-2.366,0;1.4641,-5.4641,0;1,0,0;-.5,.866,0;-1.1519,-7.9952,0;-1.6519,-8.8612,0;-1.8349,-8.1782,0;-1.4689,-9.5442,0;-.6029,-10.0442,0;-1.2859,-10.2272,0;3.0311,-1.75,0;2.1651,-1.25,0;2.8481,-1.067,0;.8481,-4.5311,0;.3481,-5.3971,0;.1651,-4.7141,0;-.933,-.616,0;-.75,-1.299,0;.116,-1.799,0;.616,-.933,0;.8971,-7.4462,0;.0311,-6.9462,0;2.0311,-3.4821,0;2.8971,-3.9821,0;.9821,-2.299,0;1.4821,-1.433,0;-.4689,-7.8122,0;.3971,-8.3122,0;1.3971,-6.5801,0;.5311,-6.0801,0;3.2141,-2.433,0;3.3971,-3.116,0;1.5311,-4.3481,0;2.3971,-4.8481,0;-.1029,-9.1782,0;1.8481,-2.799,0;1.8971,-5.7141,0;-.25,1.299,0;

Duplicates ChEBI179972

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179750-0000179999/ChEBI179972.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179750-0000179999/ChEBI179972.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179750-0000179999/ChEBI179972.sdf

Formula	C₁₇H₃₄O₂
MW	270.45
InChIKey	AMCIEXNSDXERAY-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	13
Unbranched_Chain	3
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	5.96
logP	5.5101
PSA	37.3
MR	85.6048
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-172.87951
PM7_Total_Energy_ev	-3140.1353
PM7_Electronic_Energy_ev	-23218.16878
PM7_Dipole_Debye	1.77482
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.79
PM7_LUMO_Energy_ev	0.84
PM7_COSMO_Area_square_ang	371.47
PM7_COSMO_Volue_cubic_ang	404.64
PM7_Electron_Affinity_ev	-0.84
PM7_Ionization_Energy_ev	10.79
PM7_Energy_Gap_ev	11.63
PM7_Global_Hardness_ev	5.815
PM7_Global_Softness_ev	0.17196904557179707
PM7_Chemical_Potential_ev	-4.975
PM7_Electronigativity_ev	4.975
PM7_Back_Donation_Energy_ev	-1.45375
PM7_Electrophilicity_ev	2.12817067927773
OPENEYE_Name	(5~{R},9~{R})-5,9,13-trimethyltetradecanoic acid
SMILES	C(=O)(CCCC(C)CCCC(C)CCCC(C)C)O
Canonical_SMILES	C[C@H](CCCC(C)C)CCC[C@H](CCCC(=O)O)C
InChI	1/C17H34O2/c1-14(2)8-5-9-15(3)10-6-11-16(4)12-7-13-17(18)19/h14-16H,5-13H2,1-4H3,(H,18,19)/f/h18H
InChI_3D	1S/C17H34O2/c1-14(2)8-5-9-15(3)10-6-11-16(4)12-7-13-17(18)19/h14-16H,5-13H2,1-4H3,(H,18,19)/t15-,16-/m1/s1
AuxInfo	1/1/N:2,3,5,4,8,9,7,11,12,14,13,10,6,15,17,16,1,18,19/E:(1,2)(18,19)/F:2,3,5,4,8,9,7,11,12,14,13,10,6,15,17,16,1,19,18/E:(1,2)/rA:53cCCCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s1;s6;;;s7;s8;s8;s9;s9;s2s3s11;s4s10s13;s5s12s14;d1;s1;s2;s2;s2;s3;s3;s3;s4;s4;s4;s5;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s16;s17;s19;/rC:;-1.4019,-8.4282,0;-1.0359,-9.7942,0;2.5981,-1.5,0;.5981,-4.9641,0;-.5,-.866,0;.366,-1.366,0;.4641,-7.1962,0;2.4641,-3.7321,0;1.2321,-1.866,0;-.0359,-8.0622,0;.9641,-6.3301,0;2.9641,-2.866,0;1.9641,-4.5981,0;-.5359,-8.9282,0;2.0981,-2.366,0;1.4641,-5.4641,0;1,0,0;-.5,.866,0;-1.1519,-7.9952,0;-1.6519,-8.8612,0;-1.8349,-8.1782,0;-1.4689,-9.5442,0;-.6029,-10.0442,0;-1.2859,-10.2272,0;3.0311,-1.75,0;2.1651,-1.25,0;2.8481,-1.067,0;.8481,-4.5311,0;.3481,-5.3971,0;.1651,-4.7141,0;-.933,-.616,0;-.75,-1.299,0;.116,-1.799,0;.616,-.933,0;.8971,-7.4462,0;.0311,-6.9462,0;2.0311,-3.4821,0;2.8971,-3.9821,0;.9821,-2.299,0;1.4821,-1.433,0;-.4689,-7.8122,0;.3971,-8.3122,0;1.3971,-6.5801,0;.5311,-6.0801,0;3.2141,-2.433,0;3.3971,-3.116,0;1.5311,-4.3481,0;2.3971,-4.8481,0;-.1029,-9.1782,0;1.8481,-2.799,0;1.8971,-5.7141,0;-.25,1.299,0;
Duplicates	ChEBI179972
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179750-0000179999/ChEBI179972.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179750-0000179999/ChEBI179972.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179750-0000179999/ChEBI179972.sdf