CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI179976_s0 (95894)

Formula C₁₇H₃₄O₂

MW 270.45

InChIKey MOGBQEZRHQNBST-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 15

Unbranched_Chain 11

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 6.44

logP 5.7983

PSA 37.3

MR 85.6048

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -173.11246

PM7_Total_Energy_ev -3140.19607

PM7_Electronic_Energy_ev -21653.2606

PM7_Dipole_Debye 1.92438

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.896

PM7_LUMO_Energy_ev 0.803

PM7_COSMO_Area_square_ang 384.25

PM7_COSMO_Volue_cubic_ang 402.32

PM7_Electron_Affinity_ev -0.803

PM7_Ionization_Energy_ev 10.896

PM7_Energy_Gap_ev 11.699

PM7_Global_Hardness_ev 5.8495

PM7_Global_Softness_ev 0.1709547824600393

PM7_Chemical_Potential_ev -5.0465

PM7_Electronigativity_ev 5.0465

PM7_Back_Donation_Energy_ev -1.462375

PM7_Electrophilicity_ev 2.176866591161638

OPENEYE_Name (13~{R})-13-methylhexadecanoic acid

SMILES C(=O)(CCCCCCCCCCCC(C)CCC)O

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

InChI 1/C17H34O2/c1-3-13-16(2)14-11-9-7-5-4-6-8-10-12-15-17(18)19/h16H,3-15H2,1-2H3,(H,18,19)/f/h18H

InChI_3D 1S/C17H34O2/c1-3-13-16(2)14-11-9-7-5-4-6-8-10-12-15-17(18)19/h16H,3-15H2,1-2H3,(H,18,19)/t16-/m1/s1

AuxInfo 1/1/N:2,3,5,10,11,9,12,8,13,7,14,6,15,16,4,17,1,18,19/E:(18,19)/F:2,3,5,10,11,9,12,8,13,7,14,6,15,16,4,17,1,19,18/rA:53cCCCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s2;s4;s6;s7;s8;s9;s10;s11;s12;s13;s5;s14;s3s15s16;d1;s1;s2;s2;s2;s3;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;s15;s16;s16;s17;s19;/rC:;-12.2583,4.7679,0;-9.1603,4.134,0;-.5,-.866,0;-11.3923,4.2679,0;-1,-1.7321,0;-1.866,-1.2321,0;-2.7321,-.7321,0;-3.5981,-.2321,0;-4.4641,.2679,0;-5.3301,.7679,0;-6.1962,1.2679,0;-7.0622,1.7679,0;-7.9282,2.2679,0;-10.5263,3.7679,0;-8.7942,2.7679,0;-9.6603,3.2679,0;1,0,0;-.5,.866,0;-12.0083,5.201,0;-12.5083,4.3349,0;-12.6913,5.0179,0;-8.7272,3.884,0;-9.5933,4.384,0;-8.9103,4.567,0;-.067,-1.116,0;-.933,-.616,0;-11.6423,3.8349,0;-11.1423,4.701,0;-1.25,-2.1651,0;-.567,-1.9821,0;-2.116,-1.6651,0;-1.616,-.799,0;-2.4821,-.299,0;-2.9821,-1.1651,0;-3.3481,.201,0;-3.8481,-.6651,0;-4.2141,.701,0;-4.7141,-.1651,0;-5.0801,1.201,0;-5.5801,.3349,0;-5.9462,1.701,0;-6.4462,.8349,0;-6.8122,2.201,0;-7.3122,1.3349,0;-7.6782,2.701,0;-8.1782,1.8349,0;-10.7763,3.3349,0;-10.2763,4.201,0;-8.5442,3.201,0;-9.0442,2.3349,0;-9.9103,2.8349,0;-.25,1.299,0;

Duplicates ChEBI179976_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179750-0000179999/ChEBI179976_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179750-0000179999/ChEBI179976_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179750-0000179999/ChEBI179976_s0.sdf

Formula	C₁₇H₃₄O₂
MW	270.45
InChIKey	MOGBQEZRHQNBST-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	15
Unbranched_Chain	11
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	6.44
logP	5.7983
PSA	37.3
MR	85.6048
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-173.11246
PM7_Total_Energy_ev	-3140.19607
PM7_Electronic_Energy_ev	-21653.2606
PM7_Dipole_Debye	1.92438
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.896
PM7_LUMO_Energy_ev	0.803
PM7_COSMO_Area_square_ang	384.25
PM7_COSMO_Volue_cubic_ang	402.32
PM7_Electron_Affinity_ev	-0.803
PM7_Ionization_Energy_ev	10.896
PM7_Energy_Gap_ev	11.699
PM7_Global_Hardness_ev	5.8495
PM7_Global_Softness_ev	0.1709547824600393
PM7_Chemical_Potential_ev	-5.0465
PM7_Electronigativity_ev	5.0465
PM7_Back_Donation_Energy_ev	-1.462375
PM7_Electrophilicity_ev	2.176866591161638
OPENEYE_Name	(13~{R})-13-methylhexadecanoic acid
SMILES	C(=O)(CCCCCCCCCCCC(C)CCC)O
Canonical_SMILES	CCC[C@H](CCCCCCCCCCCC(=O)O)C
InChI	1/C17H34O2/c1-3-13-16(2)14-11-9-7-5-4-6-8-10-12-15-17(18)19/h16H,3-15H2,1-2H3,(H,18,19)/f/h18H
InChI_3D	1S/C17H34O2/c1-3-13-16(2)14-11-9-7-5-4-6-8-10-12-15-17(18)19/h16H,3-15H2,1-2H3,(H,18,19)/t16-/m1/s1
AuxInfo	1/1/N:2,3,5,10,11,9,12,8,13,7,14,6,15,16,4,17,1,18,19/E:(18,19)/F:2,3,5,10,11,9,12,8,13,7,14,6,15,16,4,17,1,19,18/rA:53cCCCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s2;s4;s6;s7;s8;s9;s10;s11;s12;s13;s5;s14;s3s15s16;d1;s1;s2;s2;s2;s3;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;s15;s16;s16;s17;s19;/rC:;-12.2583,4.7679,0;-9.1603,4.134,0;-.5,-.866,0;-11.3923,4.2679,0;-1,-1.7321,0;-1.866,-1.2321,0;-2.7321,-.7321,0;-3.5981,-.2321,0;-4.4641,.2679,0;-5.3301,.7679,0;-6.1962,1.2679,0;-7.0622,1.7679,0;-7.9282,2.2679,0;-10.5263,3.7679,0;-8.7942,2.7679,0;-9.6603,3.2679,0;1,0,0;-.5,.866,0;-12.0083,5.201,0;-12.5083,4.3349,0;-12.6913,5.0179,0;-8.7272,3.884,0;-9.5933,4.384,0;-8.9103,4.567,0;-.067,-1.116,0;-.933,-.616,0;-11.6423,3.8349,0;-11.1423,4.701,0;-1.25,-2.1651,0;-.567,-1.9821,0;-2.116,-1.6651,0;-1.616,-.799,0;-2.4821,-.299,0;-2.9821,-1.1651,0;-3.3481,.201,0;-3.8481,-.6651,0;-4.2141,.701,0;-4.7141,-.1651,0;-5.0801,1.201,0;-5.5801,.3349,0;-5.9462,1.701,0;-6.4462,.8349,0;-6.8122,2.201,0;-7.3122,1.3349,0;-7.6782,2.701,0;-8.1782,1.8349,0;-10.7763,3.3349,0;-10.2763,4.201,0;-8.5442,3.201,0;-9.0442,2.3349,0;-9.9103,2.8349,0;-.25,1.299,0;
Duplicates	ChEBI179976_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179750-0000179999/ChEBI179976_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179750-0000179999/ChEBI179976_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179750-0000179999/ChEBI179976_s0.sdf