CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI188346 (102687)

Formula C₁₇H₃₄O₂

MW 270.45

InChIKey PQWBDPUBNMEITD-UHFFFAOYNA-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 0

ONatoms 2

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 2

Lipinski_Violations 1

XLogP3 0

XLogP 6.83

logP 5.6407

PSA 26.3

MR 85.118

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -166.32724

PM7_Total_Energy_ev -3139.92444

PM7_Electronic_Energy_ev -21510.68048

PM7_Dipole_Debye 1.96324

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -10.678

PM7_LUMO_Energy_ev 1.074

PM7_COSMO_Area_square_ang 391.19

PM7_COSMO_Volue_cubic_ang 399.42

PM7_Electron_Affinity_ev -1.074

PM7_Ionization_Energy_ev 10.678

PM7_Energy_Gap_ev 11.752

PM7_Global_Hardness_ev 5.876

PM7_Global_Softness_ev 0.17018379850238258

PM7_Chemical_Potential_ev -4.802

PM7_Electronigativity_ev 4.802

PM7_Back_Donation_Energy_ev -1.469

PM7_Electrophilicity_ev 1.9621514635806672

OPENEYE_Name pentyl dodecanoate

SMILES C(=O)(CCCCCCCCCCC)OCCCCC

Canonical_SMILES CCCCCCCCCCCC(=O)OCCCCC

InChI 1/C17H34O2/c1-3-5-7-8-9-10-11-12-13-15-17(18)19-16-14-6-4-2/h3-16H2,1-2H3

InChI_3D 1S/C17H34O2/c1-3-5-7-8-9-10-11-12-13-15-17(18)19-16-14-6-4-2/h3-16H2,1-2H3

AuxInfo 1/0/N:2,3,5,6,8,9,11,13,15,14,12,10,7,16,4,17,1,18,19/rA:53nCCCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s2;s3;s4;s5;s6;s7;s8;s10;s11;s12;s13s14;s9;s16;d1;s1s17;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;s17;/rC:;-5.5,-9.5263,0;-5.5,.866,0;-.5,-.866,0;-5,-8.6603,0;-4.5,.866,0;-1,-1.7321,0;-4.5,-7.7942,0;-3.5,.866,0;-1.5,-2.5981,0;-4,-6.9282,0;-2,-3.4641,0;-3.5,-6.0622,0;-2.5,-4.3301,0;-3,-5.1962,0;-2.5,.866,0;-1.5,.866,0;1,0,0;-.5,.866,0;-5.933,-9.2763,0;-5.067,-9.7763,0;-5.75,-9.9593,0;-5.5,1.366,0;-5.5,.366,0;-6,.866,0;-.067,-1.116,0;-.933,-.616,0;-4.567,-8.9103,0;-5.433,-8.4103,0;-4.5,1.366,0;-4.5,.366,0;-.567,-1.9821,0;-1.433,-1.4821,0;-4.067,-8.0442,0;-4.933,-7.5442,0;-3.5,.366,0;-3.5,1.366,0;-1.067,-2.8481,0;-1.933,-2.3481,0;-3.567,-7.1782,0;-4.433,-6.6782,0;-1.567,-3.7141,0;-2.433,-3.2141,0;-3.067,-6.3122,0;-3.933,-5.8122,0;-2.933,-4.0801,0;-2.067,-4.5801,0;-2.567,-5.4462,0;-3.433,-4.9462,0;-2.5,.366,0;-2.5,1.366,0;-1.5,.366,0;-1.5,1.366,0;

Duplicates ChEBI188346

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188250-0000188499/ChEBI188346.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188250-0000188499/ChEBI188346.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188250-0000188499/ChEBI188346.sdf

Formula	C₁₇H₃₄O₂
MW	270.45
InChIKey	PQWBDPUBNMEITD-UHFFFAOYNA-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	0
ONatoms	2
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	2
Lipinski_Violations	1
XLogP3	0
XLogP	6.83
logP	5.6407
PSA	26.3
MR	85.118
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-166.32724
PM7_Total_Energy_ev	-3139.92444
PM7_Electronic_Energy_ev	-21510.68048
PM7_Dipole_Debye	1.96324
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-10.678
PM7_LUMO_Energy_ev	1.074
PM7_COSMO_Area_square_ang	391.19
PM7_COSMO_Volue_cubic_ang	399.42
PM7_Electron_Affinity_ev	-1.074
PM7_Ionization_Energy_ev	10.678
PM7_Energy_Gap_ev	11.752
PM7_Global_Hardness_ev	5.876
PM7_Global_Softness_ev	0.17018379850238258
PM7_Chemical_Potential_ev	-4.802
PM7_Electronigativity_ev	4.802
PM7_Back_Donation_Energy_ev	-1.469
PM7_Electrophilicity_ev	1.9621514635806672
OPENEYE_Name	pentyl dodecanoate
SMILES	C(=O)(CCCCCCCCCCC)OCCCCC
Canonical_SMILES	CCCCCCCCCCCC(=O)OCCCCC
InChI	1/C17H34O2/c1-3-5-7-8-9-10-11-12-13-15-17(18)19-16-14-6-4-2/h3-16H2,1-2H3
InChI_3D	1S/C17H34O2/c1-3-5-7-8-9-10-11-12-13-15-17(18)19-16-14-6-4-2/h3-16H2,1-2H3
AuxInfo	1/0/N:2,3,5,6,8,9,11,13,15,14,12,10,7,16,4,17,1,18,19/rA:53nCCCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s2;s3;s4;s5;s6;s7;s8;s10;s11;s12;s13s14;s9;s16;d1;s1s17;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;s17;/rC:;-5.5,-9.5263,0;-5.5,.866,0;-.5,-.866,0;-5,-8.6603,0;-4.5,.866,0;-1,-1.7321,0;-4.5,-7.7942,0;-3.5,.866,0;-1.5,-2.5981,0;-4,-6.9282,0;-2,-3.4641,0;-3.5,-6.0622,0;-2.5,-4.3301,0;-3,-5.1962,0;-2.5,.866,0;-1.5,.866,0;1,0,0;-.5,.866,0;-5.933,-9.2763,0;-5.067,-9.7763,0;-5.75,-9.9593,0;-5.5,1.366,0;-5.5,.366,0;-6,.866,0;-.067,-1.116,0;-.933,-.616,0;-4.567,-8.9103,0;-5.433,-8.4103,0;-4.5,1.366,0;-4.5,.366,0;-.567,-1.9821,0;-1.433,-1.4821,0;-4.067,-8.0442,0;-4.933,-7.5442,0;-3.5,.366,0;-3.5,1.366,0;-1.067,-2.8481,0;-1.933,-2.3481,0;-3.567,-7.1782,0;-4.433,-6.6782,0;-1.567,-3.7141,0;-2.433,-3.2141,0;-3.067,-6.3122,0;-3.933,-5.8122,0;-2.933,-4.0801,0;-2.067,-4.5801,0;-2.567,-5.4462,0;-3.433,-4.9462,0;-2.5,.366,0;-2.5,1.366,0;-1.5,.366,0;-1.5,1.366,0;
Duplicates	ChEBI188346
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188250-0000188499/ChEBI188346.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188250-0000188499/ChEBI188346.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188250-0000188499/ChEBI188346.sdf