CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI191786 (105539)

Formula C₂₁H₃₄O₃

MW 334.5

InChIKey GOWOYXJBRFHPCM-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 58

Number_Heavy_Atoms 24

Number_Rings 1

Number_Bonds 58

Rotat_Bonds 16

Unbranched_Chain 13

Chiral_Centers 0

ONatoms 3

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 3

Lipinski_Violations 1

XLogP3 0

XLogP 5.93

logP 5.9105

PSA 57.53

MR 102.952

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -175.79552

PM7_Total_Energy_ev -3926.14752

PM7_Electronic_Energy_ev -28761.91212

PM7_Dipole_Debye 1.54803

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.428

PM7_LUMO_Energy_ev -0.238

PM7_COSMO_Area_square_ang 436.24

PM7_COSMO_Volue_cubic_ang 465.88

PM7_Electron_Affinity_ev 0.238

PM7_Ionization_Energy_ev 9.428

PM7_Energy_Gap_ev 9.19

PM7_Global_Hardness_ev 4.595

PM7_Global_Softness_ev 0.2176278563656148

PM7_Chemical_Potential_ev -4.833

PM7_Electronigativity_ev 4.833

PM7_Back_Donation_Energy_ev -1.14875

PM7_Electrophilicity_ev 2.541663656147987

OPENEYE_Name 1-(3,5-dihydroxyphenyl)pentadecan-2-one

SMILES c1c(cc(cc1O)O)CC(=O)CCCCCCCCCCCCC

Canonical_SMILES CCCCCCCCCCCCCC(=O)Cc1cc(O)cc(c1)O

InChI 1/C21H34O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-19(22)14-18-15-20(23)17-21(24)16-18/h15-17,23-24H,2-14H2,1H3

InChI_3D 1S/C21H34O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-19(22)14-18-15-20(23)17-21(24)16-18/h15-17,23-24H,2-14H2,1H3

AuxInfo 1/0/N:8,11,13,15,17,19,21,20,18,16,14,12,10,9,1,2,3,4,7,5,6,22,23,24/E:(15,16)(20,21)(23,24)/rA:58nCCCCCCCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1s2;s1d3;d2s3;;;s4s7;s7;s8;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19s20;d7;s5;s6;s1;s2;s3;s8;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;s24;/rC:;-.8675,1.5027,0;.8675,1.5027,0;-.8675,.4975,0;.8675,.4975,0;0,2.0104,0;-2.5981,-.505,0;-13.8658,5.9786,0;-1.7328,-.0038,0;-3.4648,-.0063,0;-12.9991,5.4799,0;-4.3316,.4925,0;-12.1323,4.9812,0;-5.1983,.9912,0;-11.2656,4.4824,0;-6.0651,1.49,0;-10.3988,3.9837,0;-6.9318,1.9887,0;-9.5321,3.4849,0;-7.7986,2.4874,0;-8.6653,2.9862,0;-2.5966,-1.505,0;1.7328,-.0038,0;0,3.0104,0;0,-.5,0;-1.3012,1.7514,0;1.3012,1.7514,0;-14.1152,5.5453,0;-13.6165,6.412,0;-14.2992,6.228,0;-1.9834,.4289,0;-1.4822,-.4364,0;-3.7142,-.4396,0;-3.2155,.4271,0;-12.7497,5.9133,0;-13.2485,5.0465,0;-4.581,.0591,0;-4.0822,.9258,0;-11.883,5.4145,0;-12.3817,4.5478,0;-5.4477,.5578,0;-4.949,1.4246,0;-11.0162,4.9158,0;-11.515,4.049,0;-6.3145,1.0566,0;-5.8157,1.9233,0;-10.1495,4.417,0;-10.6482,3.5503,0;-7.1812,1.5553,0;-6.6825,2.4221,0;-9.2827,3.9183,0;-9.7815,3.0516,0;-8.048,2.0541,0;-7.5492,2.9208,0;-8.416,3.4196,0;-8.9147,2.5528,0;2.1662,.2456,0;-.433,3.2604,0;

Duplicates ChEBI191786

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191750-0000191999/ChEBI191786.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191750-0000191999/ChEBI191786.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191750-0000191999/ChEBI191786.sdf

Formula	C₂₁H₃₄O₃
MW	334.5
InChIKey	GOWOYXJBRFHPCM-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	58
Number_Heavy_Atoms	24
Number_Rings	1
Number_Bonds	58
Rotat_Bonds	16
Unbranched_Chain	13
Chiral_Centers	0
ONatoms	3
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	3
Lipinski_Violations	1
XLogP3	0
XLogP	5.93
logP	5.9105
PSA	57.53
MR	102.952
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-175.79552
PM7_Total_Energy_ev	-3926.14752
PM7_Electronic_Energy_ev	-28761.91212
PM7_Dipole_Debye	1.54803
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.428
PM7_LUMO_Energy_ev	-0.238
PM7_COSMO_Area_square_ang	436.24
PM7_COSMO_Volue_cubic_ang	465.88
PM7_Electron_Affinity_ev	0.238
PM7_Ionization_Energy_ev	9.428
PM7_Energy_Gap_ev	9.19
PM7_Global_Hardness_ev	4.595
PM7_Global_Softness_ev	0.2176278563656148
PM7_Chemical_Potential_ev	-4.833
PM7_Electronigativity_ev	4.833
PM7_Back_Donation_Energy_ev	-1.14875
PM7_Electrophilicity_ev	2.541663656147987
OPENEYE_Name	1-(3,5-dihydroxyphenyl)pentadecan-2-one
SMILES	c1c(cc(cc1O)O)CC(=O)CCCCCCCCCCCCC
Canonical_SMILES	CCCCCCCCCCCCCC(=O)Cc1cc(O)cc(c1)O
InChI	1/C21H34O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-19(22)14-18-15-20(23)17-21(24)16-18/h15-17,23-24H,2-14H2,1H3
InChI_3D	1S/C21H34O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-19(22)14-18-15-20(23)17-21(24)16-18/h15-17,23-24H,2-14H2,1H3
AuxInfo	1/0/N:8,11,13,15,17,19,21,20,18,16,14,12,10,9,1,2,3,4,7,5,6,22,23,24/E:(15,16)(20,21)(23,24)/rA:58nCCCCCCCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1s2;s1d3;d2s3;;;s4s7;s7;s8;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19s20;d7;s5;s6;s1;s2;s3;s8;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;s24;/rC:;-.8675,1.5027,0;.8675,1.5027,0;-.8675,.4975,0;.8675,.4975,0;0,2.0104,0;-2.5981,-.505,0;-13.8658,5.9786,0;-1.7328,-.0038,0;-3.4648,-.0063,0;-12.9991,5.4799,0;-4.3316,.4925,0;-12.1323,4.9812,0;-5.1983,.9912,0;-11.2656,4.4824,0;-6.0651,1.49,0;-10.3988,3.9837,0;-6.9318,1.9887,0;-9.5321,3.4849,0;-7.7986,2.4874,0;-8.6653,2.9862,0;-2.5966,-1.505,0;1.7328,-.0038,0;0,3.0104,0;0,-.5,0;-1.3012,1.7514,0;1.3012,1.7514,0;-14.1152,5.5453,0;-13.6165,6.412,0;-14.2992,6.228,0;-1.9834,.4289,0;-1.4822,-.4364,0;-3.7142,-.4396,0;-3.2155,.4271,0;-12.7497,5.9133,0;-13.2485,5.0465,0;-4.581,.0591,0;-4.0822,.9258,0;-11.883,5.4145,0;-12.3817,4.5478,0;-5.4477,.5578,0;-4.949,1.4246,0;-11.0162,4.9158,0;-11.515,4.049,0;-6.3145,1.0566,0;-5.8157,1.9233,0;-10.1495,4.417,0;-10.6482,3.5503,0;-7.1812,1.5553,0;-6.6825,2.4221,0;-9.2827,3.9183,0;-9.7815,3.0516,0;-8.048,2.0541,0;-7.5492,2.9208,0;-8.416,3.4196,0;-8.9147,2.5528,0;2.1662,.2456,0;-.433,3.2604,0;
Duplicates	ChEBI191786
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191750-0000191999/ChEBI191786.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191750-0000191999/ChEBI191786.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191750-0000191999/ChEBI191786.sdf