CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI186236 (100783)

Formula C₂₁H₃₄O₂

MW 318.5

InChIKey BKXIGVQZLPZYLM-QWOVJGMINA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 57

Number_Heavy_Atoms 23

Number_Rings 1

Number_Bonds 57

Rotat_Bonds 16

Unbranched_Chain 14

Chiral_Centers 0

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 7.07

logP 6.385

PSA 37.3

MR 100.478

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -136.79047

PM7_Total_Energy_ev -3630.97732

PM7_Electronic_Energy_ev -25931.50767

PM7_Dipole_Debye 1.90011

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.456

PM7_LUMO_Energy_ev 0.308

PM7_COSMO_Area_square_ang 429.75

PM7_COSMO_Volue_cubic_ang 455.01

PM7_Electron_Affinity_ev -0.308

PM7_Ionization_Energy_ev 9.456

PM7_Energy_Gap_ev 9.764

PM7_Global_Hardness_ev 4.882

PM7_Global_Softness_ev 0.20483408439164277

PM7_Chemical_Potential_ev -4.574

PM7_Electronigativity_ev 4.574

PM7_Back_Donation_Energy_ev -1.2205

PM7_Electrophilicity_ev 2.1427156902908644

OPENEYE_Name 15-phenylpentadecanoic acid

SMILES c1ccc(cc1)CCCCCCCCCCCCCCC(=O)O

Canonical_SMILES OC(=O)CCCCCCCCCCCCCCc1ccccc1

InChI 1/C21H34O2/c22-21(23)19-15-10-8-6-4-2-1-3-5-7-9-12-16-20-17-13-11-14-18-20/h11,13-14,17-18H,1-10,12,15-16,19H2,(H,22,23)/f/h22H

InChI_3D 1S/C21H34O2/c22-21(23)19-15-10-8-6-4-2-1-3-5-7-9-12-16-20-17-13-11-14-18-20/h11,13-14,17-18H,1-10,12,15-16,19H2,(H,22,23)

AuxInfo 1/1/N:20,21,18,19,16,17,14,15,12,13,1,10,2,3,11,8,4,5,9,6,7,22,23/E:(13,14)(17,18)(22,23)/F:20,21,18,19,16,17,14,15,12,13,1,10,2,3,11,8,4,5,9,6,7,23,22/E:(13,14)(17,18)/rA:57nCCCCCCCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19s20;d7;s7;s1;s2;s3;s4;s5;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s23;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;0,17.0104,0;0,3.0104,0;0,16.0104,0;0,4.0104,0;0,15.0104,0;0,5.0104,0;0,14.0104,0;0,6.0104,0;0,13.0104,0;0,7.0104,0;0,12.0104,0;0,8.0104,0;0,11.0104,0;0,9.0104,0;0,10.0104,0;.866,17.5104,0;-.866,17.5104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-.5,3.0104,0;.5,3.0104,0;.5,16.0104,0;-.5,16.0104,0;-.5,4.0104,0;.5,4.0104,0;.5,15.0104,0;-.5,15.0104,0;-.5,5.0104,0;.5,5.0104,0;.5,14.0104,0;-.5,14.0104,0;-.5,6.0104,0;.5,6.0104,0;.5,13.0104,0;-.5,13.0104,0;-.5,7.0104,0;.5,7.0104,0;.5,12.0104,0;-.5,12.0104,0;-.5,8.0104,0;.5,8.0104,0;.5,11.0104,0;-.5,11.0104,0;-.5,9.0104,0;.5,9.0104,0;.5,10.0104,0;-.5,10.0104,0;-.866,18.0104,0;

Duplicates ChEBI186236

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186000-0000186249/ChEBI186236.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186000-0000186249/ChEBI186236.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186000-0000186249/ChEBI186236.sdf

Formula	C₂₁H₃₄O₂
MW	318.5
InChIKey	BKXIGVQZLPZYLM-QWOVJGMINA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	57
Number_Heavy_Atoms	23
Number_Rings	1
Number_Bonds	57
Rotat_Bonds	16
Unbranched_Chain	14
Chiral_Centers	0
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	7.07
logP	6.385
PSA	37.3
MR	100.478
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-136.79047
PM7_Total_Energy_ev	-3630.97732
PM7_Electronic_Energy_ev	-25931.50767
PM7_Dipole_Debye	1.90011
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.456
PM7_LUMO_Energy_ev	0.308
PM7_COSMO_Area_square_ang	429.75
PM7_COSMO_Volue_cubic_ang	455.01
PM7_Electron_Affinity_ev	-0.308
PM7_Ionization_Energy_ev	9.456
PM7_Energy_Gap_ev	9.764
PM7_Global_Hardness_ev	4.882
PM7_Global_Softness_ev	0.20483408439164277
PM7_Chemical_Potential_ev	-4.574
PM7_Electronigativity_ev	4.574
PM7_Back_Donation_Energy_ev	-1.2205
PM7_Electrophilicity_ev	2.1427156902908644
OPENEYE_Name	15-phenylpentadecanoic acid
SMILES	c1ccc(cc1)CCCCCCCCCCCCCCC(=O)O
Canonical_SMILES	OC(=O)CCCCCCCCCCCCCCc1ccccc1
InChI	1/C21H34O2/c22-21(23)19-15-10-8-6-4-2-1-3-5-7-9-12-16-20-17-13-11-14-18-20/h11,13-14,17-18H,1-10,12,15-16,19H2,(H,22,23)/f/h22H
InChI_3D	1S/C21H34O2/c22-21(23)19-15-10-8-6-4-2-1-3-5-7-9-12-16-20-17-13-11-14-18-20/h11,13-14,17-18H,1-10,12,15-16,19H2,(H,22,23)
AuxInfo	1/1/N:20,21,18,19,16,17,14,15,12,13,1,10,2,3,11,8,4,5,9,6,7,22,23/E:(13,14)(17,18)(22,23)/F:20,21,18,19,16,17,14,15,12,13,1,10,2,3,11,8,4,5,9,6,7,23,22/E:(13,14)(17,18)/rA:57nCCCCCCCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19s20;d7;s7;s1;s2;s3;s4;s5;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s23;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;0,17.0104,0;0,3.0104,0;0,16.0104,0;0,4.0104,0;0,15.0104,0;0,5.0104,0;0,14.0104,0;0,6.0104,0;0,13.0104,0;0,7.0104,0;0,12.0104,0;0,8.0104,0;0,11.0104,0;0,9.0104,0;0,10.0104,0;.866,17.5104,0;-.866,17.5104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-.5,3.0104,0;.5,3.0104,0;.5,16.0104,0;-.5,16.0104,0;-.5,4.0104,0;.5,4.0104,0;.5,15.0104,0;-.5,15.0104,0;-.5,5.0104,0;.5,5.0104,0;.5,14.0104,0;-.5,14.0104,0;-.5,6.0104,0;.5,6.0104,0;.5,13.0104,0;-.5,13.0104,0;-.5,7.0104,0;.5,7.0104,0;.5,12.0104,0;-.5,12.0104,0;-.5,8.0104,0;.5,8.0104,0;.5,11.0104,0;-.5,11.0104,0;-.5,9.0104,0;.5,9.0104,0;.5,10.0104,0;-.5,10.0104,0;-.866,18.0104,0;
Duplicates	ChEBI186236
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186000-0000186249/ChEBI186236.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186000-0000186249/ChEBI186236.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186000-0000186249/ChEBI186236.sdf