CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI179982_s0 (95899)

Formula C₁₇H₃₄O₂

MW 270.45

InChIKey ONFXZBQXCIQXBU-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 10

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 -173.23438

PM7_Total_Energy_ev -3140.16329

PM7_Electronic_Energy_ev -22594.57429

PM7_Dipole_Debye 2.23514

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.903

PM7_LUMO_Energy_ev 0.832

PM7_COSMO_Area_square_ang 374.62

PM7_COSMO_Volue_cubic_ang 403.21

PM7_Electron_Affinity_ev -0.832

PM7_Ionization_Energy_ev 10.903

PM7_Energy_Gap_ev 11.735

PM7_Global_Hardness_ev 5.8675

PM7_Global_Softness_ev 0.17043033659991477

PM7_Chemical_Potential_ev -5.0355

PM7_Electronigativity_ev 5.0355

PM7_Back_Donation_Energy_ev -1.466875

PM7_Electrophilicity_ev 2.1607379846612695

OPENEYE_Name (3~{R},5~{R})-3,5-dimethylpentadecanoic acid

SMILES C(=O)(CC(C)CC(C)CCCCCCCCCC)O

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

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

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

AuxInfo 1/1/N:2,4,3,6,7,8,9,10,11,12,13,14,15,5,17,16,1,18,19/E:(18,19)/F:2,4,3,6,7,8,9,10,11,12,13,14,15,5,17,16,1,19,18/rA:53cCCCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1;s2;s6;s7;s8;s9;s10;s11;s12;s13;;s3s5s15;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,-12.1244,0;-.134,-2.2321,0;-2.866,-2.9641,0;-.5,-.866,0;-6.5,-11.2583,0;-6,-10.3923,0;-5.5,-9.5263,0;-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;-1.5,-2.5981,0;-1,-1.7321,0;-2,-3.4641,0;1,0,0;-.5,.866,0;-6.567,-12.3744,0;-7.433,-11.8744,0;-7.25,-12.5574,0;-.384,-2.6651,0;.116,-1.799,0;.299,-2.4821,0;-2.616,-2.5311,0;-3.116,-3.3971,0;-3.299,-2.7141,0;-.933,-.616,0;-.067,-1.116,0;-6.933,-11.0083,0;-6.067,-11.5083,0;-6.433,-10.1423,0;-5.567,-10.6423,0;-5.933,-9.2763,0;-5.067,-9.7763,0;-5.433,-8.4103,0;-4.567,-8.9103,0;-4.067,-8.0442,0;-4.933,-7.5442,0;-3.567,-7.1782,0;-4.433,-6.6782,0;-3.067,-6.3122,0;-3.933,-5.8122,0;-2.567,-5.4462,0;-3.433,-4.9462,0;-2.067,-4.5801,0;-2.933,-4.0801,0;-1.933,-2.3481,0;-1.067,-2.8481,0;-1.433,-1.4821,0;-1.567,-3.7141,0;-.25,1.299,0;

Duplicates ChEBI179982_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179750-0000179999/ChEBI179982_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179750-0000179999/ChEBI179982_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179750-0000179999/ChEBI179982_s0.sdf

Formula	C₁₇H₃₄O₂
MW	270.45
InChIKey	ONFXZBQXCIQXBU-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	10
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	-173.23438
PM7_Total_Energy_ev	-3140.16329
PM7_Electronic_Energy_ev	-22594.57429
PM7_Dipole_Debye	2.23514
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.903
PM7_LUMO_Energy_ev	0.832
PM7_COSMO_Area_square_ang	374.62
PM7_COSMO_Volue_cubic_ang	403.21
PM7_Electron_Affinity_ev	-0.832
PM7_Ionization_Energy_ev	10.903
PM7_Energy_Gap_ev	11.735
PM7_Global_Hardness_ev	5.8675
PM7_Global_Softness_ev	0.17043033659991477
PM7_Chemical_Potential_ev	-5.0355
PM7_Electronigativity_ev	5.0355
PM7_Back_Donation_Energy_ev	-1.466875
PM7_Electrophilicity_ev	2.1607379846612695
OPENEYE_Name	(3~{R},5~{R})-3,5-dimethylpentadecanoic acid
SMILES	C(=O)(CC(C)CC(C)CCCCCCCCCC)O
Canonical_SMILES	CCCCCCCCCC[C@H](C[C@H](CC(=O)O)C)C
InChI	1/C17H34O2/c1-4-5-6-7-8-9-10-11-12-15(2)13-16(3)14-17(18)19/h15-16H,4-14H2,1-3H3,(H,18,19)/f/h18H
InChI_3D	1S/C17H34O2/c1-4-5-6-7-8-9-10-11-12-15(2)13-16(3)14-17(18)19/h15-16H,4-14H2,1-3H3,(H,18,19)/t15-,16-/m1/s1
AuxInfo	1/1/N:2,4,3,6,7,8,9,10,11,12,13,14,15,5,17,16,1,18,19/E:(18,19)/F:2,4,3,6,7,8,9,10,11,12,13,14,15,5,17,16,1,19,18/rA:53cCCCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1;s2;s6;s7;s8;s9;s10;s11;s12;s13;;s3s5s15;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,-12.1244,0;-.134,-2.2321,0;-2.866,-2.9641,0;-.5,-.866,0;-6.5,-11.2583,0;-6,-10.3923,0;-5.5,-9.5263,0;-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;-1.5,-2.5981,0;-1,-1.7321,0;-2,-3.4641,0;1,0,0;-.5,.866,0;-6.567,-12.3744,0;-7.433,-11.8744,0;-7.25,-12.5574,0;-.384,-2.6651,0;.116,-1.799,0;.299,-2.4821,0;-2.616,-2.5311,0;-3.116,-3.3971,0;-3.299,-2.7141,0;-.933,-.616,0;-.067,-1.116,0;-6.933,-11.0083,0;-6.067,-11.5083,0;-6.433,-10.1423,0;-5.567,-10.6423,0;-5.933,-9.2763,0;-5.067,-9.7763,0;-5.433,-8.4103,0;-4.567,-8.9103,0;-4.067,-8.0442,0;-4.933,-7.5442,0;-3.567,-7.1782,0;-4.433,-6.6782,0;-3.067,-6.3122,0;-3.933,-5.8122,0;-2.567,-5.4462,0;-3.433,-4.9462,0;-2.067,-4.5801,0;-2.933,-4.0801,0;-1.933,-2.3481,0;-1.067,-2.8481,0;-1.433,-1.4821,0;-1.567,-3.7141,0;-.25,1.299,0;
Duplicates	ChEBI179982_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179750-0000179999/ChEBI179982_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179750-0000179999/ChEBI179982_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179750-0000179999/ChEBI179982_s0.sdf