CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI179824_s0 (95756)

Formula C₁₆H₃₀O₂

MW 254.41

InChIKey MUVLQWOCERFLPN-HCKMINDGNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 48

Number_Heavy_Atoms 18

Number_Rings 0

Number_Bonds 47

Rotat_Bonds 13

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 0

XLogP3 0

XLogP 4.88

logP 5.1842

PSA 37.3

MR 80.3238

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -142.94816

PM7_Total_Energy_ev -2962.48125

PM7_Electronic_Energy_ev -19900.82787

PM7_Dipole_Debye 1.70012

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.967

PM7_LUMO_Energy_ev 0.792

PM7_COSMO_Area_square_ang 356.16

PM7_COSMO_Volue_cubic_ang 374.48

PM7_Electron_Affinity_ev -0.792

PM7_Ionization_Energy_ev 9.967

PM7_Energy_Gap_ev 10.759

PM7_Global_Hardness_ev 5.3795

PM7_Global_Softness_ev 0.18589088205223533

PM7_Chemical_Potential_ev -4.5875

PM7_Electronigativity_ev 4.5875

PM7_Back_Donation_Energy_ev -1.344875

PM7_Electrophilicity_ev 1.9560513291198067

OPENEYE_Name (~{Z},13~{R})-13-methylpentadec-4-enoic acid

SMILES C(=CCCCCCCCC(C)CC)CCC(=O)O

Canonical_SMILES CC[C@H](CCCCCCC/C=CCCC(=O)O)C

InChI 1/C16H30O2/c1-3-15(2)13-11-9-7-5-4-6-8-10-12-14-16(17)18/h8,10,15H,3-7,9,11-14H2,1-2H3,(H,17,18)/f/h17H

InChI_3D 1S/C16H30O2/c1-3-15(2)13-11-9-7-5-4-6-8-10-12-14-16(17)18/h8,10,15H,3-7,9,11-14H2,1-2H3,(H,17,18)/b10-8-/t15-/m1/s1

AuxInfo 1/1/N:4,5,9,10,11,7,12,2,13,1,14,6,15,8,16,3,17,18/E:(17,18)/F:4,5,9,10,11,7,12,2,13,1,14,6,15,8,16,3,18,17/rA:48cCCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;;;s1;s2;s3s6;s4;s7;s10;s11;s12;s13;s14;s5s9s15;d3;s3;s1;s2;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;s15;s16;s18;/rC:;-.5,-.866,0;-1.5,2.5981,0;-2.5,-8.866,0;-1.5,-6.866,0;-.5,.866,0;-1.5,-.866,0;-1,1.7321,0;-2.5,-7.866,0;-2.5,-.866,0;-2.5,-1.866,0;-2.5,-2.866,0;-2.5,-3.866,0;-2.5,-4.866,0;-2.5,-5.866,0;-2.5,-6.866,0;-1,3.4641,0;-2.5,2.5981,0;.5,0,0;-.25,-1.299,0;-2,-8.866,0;-3,-8.866,0;-2.5,-9.366,0;-1.5,-6.366,0;-1.5,-7.366,0;-1,-6.866,0;-.933,.616,0;-.067,1.116,0;-1.5,-.366,0;-1.5,-1.366,0;-.567,1.9821,0;-1.433,1.4821,0;-3,-7.866,0;-2,-7.866,0;-3,-.866,0;-2.5,-.366,0;-3,-1.866,0;-2,-1.866,0;-3,-2.866,0;-2,-2.866,0;-2,-3.866,0;-3,-3.866,0;-2,-4.866,0;-3,-4.866,0;-2,-5.866,0;-3,-5.866,0;-3,-6.866,0;-2.75,3.0311,0;

Duplicates ChEBI179824_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179750-0000179999/ChEBI179824_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179750-0000179999/ChEBI179824_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179750-0000179999/ChEBI179824_s0.sdf

Formula	C₁₆H₃₀O₂
MW	254.41
InChIKey	MUVLQWOCERFLPN-HCKMINDGNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	48
Number_Heavy_Atoms	18
Number_Rings	0
Number_Bonds	47
Rotat_Bonds	13
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	0
XLogP3	0
XLogP	4.88
logP	5.1842
PSA	37.3
MR	80.3238
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-142.94816
PM7_Total_Energy_ev	-2962.48125
PM7_Electronic_Energy_ev	-19900.82787
PM7_Dipole_Debye	1.70012
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.967
PM7_LUMO_Energy_ev	0.792
PM7_COSMO_Area_square_ang	356.16
PM7_COSMO_Volue_cubic_ang	374.48
PM7_Electron_Affinity_ev	-0.792
PM7_Ionization_Energy_ev	9.967
PM7_Energy_Gap_ev	10.759
PM7_Global_Hardness_ev	5.3795
PM7_Global_Softness_ev	0.18589088205223533
PM7_Chemical_Potential_ev	-4.5875
PM7_Electronigativity_ev	4.5875
PM7_Back_Donation_Energy_ev	-1.344875
PM7_Electrophilicity_ev	1.9560513291198067
OPENEYE_Name	(~{Z},13~{R})-13-methylpentadec-4-enoic acid
SMILES	C(=CCCCCCCCC(C)CC)CCC(=O)O
Canonical_SMILES	CC[C@H](CCCCCCC/C=CCCC(=O)O)C
InChI	1/C16H30O2/c1-3-15(2)13-11-9-7-5-4-6-8-10-12-14-16(17)18/h8,10,15H,3-7,9,11-14H2,1-2H3,(H,17,18)/f/h17H
InChI_3D	1S/C16H30O2/c1-3-15(2)13-11-9-7-5-4-6-8-10-12-14-16(17)18/h8,10,15H,3-7,9,11-14H2,1-2H3,(H,17,18)/b10-8-/t15-/m1/s1
AuxInfo	1/1/N:4,5,9,10,11,7,12,2,13,1,14,6,15,8,16,3,17,18/E:(17,18)/F:4,5,9,10,11,7,12,2,13,1,14,6,15,8,16,3,18,17/rA:48cCCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;;;s1;s2;s3s6;s4;s7;s10;s11;s12;s13;s14;s5s9s15;d3;s3;s1;s2;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;s15;s16;s18;/rC:;-.5,-.866,0;-1.5,2.5981,0;-2.5,-8.866,0;-1.5,-6.866,0;-.5,.866,0;-1.5,-.866,0;-1,1.7321,0;-2.5,-7.866,0;-2.5,-.866,0;-2.5,-1.866,0;-2.5,-2.866,0;-2.5,-3.866,0;-2.5,-4.866,0;-2.5,-5.866,0;-2.5,-6.866,0;-1,3.4641,0;-2.5,2.5981,0;.5,0,0;-.25,-1.299,0;-2,-8.866,0;-3,-8.866,0;-2.5,-9.366,0;-1.5,-6.366,0;-1.5,-7.366,0;-1,-6.866,0;-.933,.616,0;-.067,1.116,0;-1.5,-.366,0;-1.5,-1.366,0;-.567,1.9821,0;-1.433,1.4821,0;-3,-7.866,0;-2,-7.866,0;-3,-.866,0;-2.5,-.366,0;-3,-1.866,0;-2,-1.866,0;-3,-2.866,0;-2,-2.866,0;-2,-3.866,0;-3,-3.866,0;-2,-4.866,0;-3,-4.866,0;-2,-5.866,0;-3,-5.866,0;-3,-6.866,0;-2.75,3.0311,0;
Duplicates	ChEBI179824_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179750-0000179999/ChEBI179824_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179750-0000179999/ChEBI179824_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179750-0000179999/ChEBI179824_s0.sdf