CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI195467 (108538)

Formula C₁₇H₂₈O₃

MW 280.41

InChIKey YMIICUFIBSCUQA-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 48

Number_Heavy_Atoms 20

Number_Rings 1

Number_Bonds 48

Rotat_Bonds 13

Unbranched_Chain 6

Chiral_Centers 0

ONatoms 3

HB_Donor 3

HB_Acceptor 3

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 3.56

logP 3.9257

PSA 60.69

MR 84.8448

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -164.94733

PM7_Total_Energy_ev -3353.32796

PM7_Electronic_Energy_ev -23549.07866

PM7_Dipole_Debye 3.69984

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -9.134

PM7_LUMO_Energy_ev 0.151

PM7_COSMO_Area_square_ang 360.84

PM7_COSMO_Volue_cubic_ang 383.2

PM7_Electron_Affinity_ev -0.151

PM7_Ionization_Energy_ev 9.134

PM7_Energy_Gap_ev 9.285

PM7_Global_Hardness_ev 4.6425

PM7_Global_Softness_ev 0.2154011847065159

PM7_Chemical_Potential_ev -4.4915

PM7_Electronigativity_ev 4.4915

PM7_Back_Donation_Energy_ev -1.160625

PM7_Electrophilicity_ev 2.1727056812062466

OPENEYE_Name 2-hexyl-5-(5-hydroxypentyl)benzene-1,3-diol

SMILES c1c(cc(c(c1O)CCCCCC)O)CCCCCO

Canonical_SMILES CCCCCCc1c(O)cc(cc1O)CCCCCO

InChI 1/C17H28O3/c1-2-3-4-7-10-15-16(19)12-14(13-17(15)20)9-6-5-8-11-18/h12-13,18-20H,2-11H2,1H3

InChI_3D 1S/C17H28O3/c1-2-3-4-7-10-15-16(19)12-14(13-17(15)20)9-6-5-8-11-18/h12-13,18-20H,2-11H2,1H3

AuxInfo 1/0/N:7,10,13,15,14,11,12,16,8,9,17,1,2,3,4,5,6,20,18,19/E:(12,13)(16,17)(19,20)/rA:48nCCCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1s2;;s1d4;d2s4;;s3;s4;s7;s8;s9;s10;s11;s12s13;s14;s16;s5;s6;s17;s1;s2;s7;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s19;s20;/rC:;-.8675,1.5027,0;-.8675,.4975,0;.8675,1.5027,0;.8675,.4975,0;0,2.0104,0;6.0725,4.4874,0;-1.7328,-.0038,0;1.735,2.0001,0;5.205,3.9899,0;-2.5981,-.505,0;2.6025,2.4976,0;4.3375,3.4925,0;-3.4634,-1.0063,0;3.47,2.995,0;-4.3287,-1.5075,0;-5.194,-2.0088,0;1.7328,-.0038,0;0,3.0104,0;-6.0593,-2.51,0;0,-.5,0;-1.3012,1.7514,0;5.8238,4.9211,0;6.3212,4.0536,0;6.5062,4.7361,0;-1.4822,-.4364,0;-1.9834,.4289,0;1.4863,2.4339,0;1.9837,1.5664,0;4.9563,4.4237,0;5.4537,3.5562,0;-2.3475,-.9377,0;-2.8487,-.0724,0;2.3538,2.9313,0;2.8512,2.0638,0;4.5862,3.0587,0;4.0888,3.9262,0;-3.2128,-1.4389,0;-3.714,-.5736,0;3.2213,3.4288,0;3.7187,2.5613,0;-4.0781,-1.9402,0;-4.5793,-1.0749,0;-4.9434,-2.4414,0;-5.4446,-1.5761,0;2.1662,.2456,0;-.433,3.2604,0;-6.0586,-3.01,0;

Duplicates ChEBI195467

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195250-0000195499/ChEBI195467.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195250-0000195499/ChEBI195467.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195250-0000195499/ChEBI195467.sdf

Formula	C₁₇H₂₈O₃
MW	280.41
InChIKey	YMIICUFIBSCUQA-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	48
Number_Heavy_Atoms	20
Number_Rings	1
Number_Bonds	48
Rotat_Bonds	13
Unbranched_Chain	6
Chiral_Centers	0
ONatoms	3
HB_Donor	3
HB_Acceptor	3
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	3.56
logP	3.9257
PSA	60.69
MR	84.8448
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-164.94733
PM7_Total_Energy_ev	-3353.32796
PM7_Electronic_Energy_ev	-23549.07866
PM7_Dipole_Debye	3.69984
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-9.134
PM7_LUMO_Energy_ev	0.151
PM7_COSMO_Area_square_ang	360.84
PM7_COSMO_Volue_cubic_ang	383.2
PM7_Electron_Affinity_ev	-0.151
PM7_Ionization_Energy_ev	9.134
PM7_Energy_Gap_ev	9.285
PM7_Global_Hardness_ev	4.6425
PM7_Global_Softness_ev	0.2154011847065159
PM7_Chemical_Potential_ev	-4.4915
PM7_Electronigativity_ev	4.4915
PM7_Back_Donation_Energy_ev	-1.160625
PM7_Electrophilicity_ev	2.1727056812062466
OPENEYE_Name	2-hexyl-5-(5-hydroxypentyl)benzene-1,3-diol
SMILES	c1c(cc(c(c1O)CCCCCC)O)CCCCCO
Canonical_SMILES	CCCCCCc1c(O)cc(cc1O)CCCCCO
InChI	1/C17H28O3/c1-2-3-4-7-10-15-16(19)12-14(13-17(15)20)9-6-5-8-11-18/h12-13,18-20H,2-11H2,1H3
InChI_3D	1S/C17H28O3/c1-2-3-4-7-10-15-16(19)12-14(13-17(15)20)9-6-5-8-11-18/h12-13,18-20H,2-11H2,1H3
AuxInfo	1/0/N:7,10,13,15,14,11,12,16,8,9,17,1,2,3,4,5,6,20,18,19/E:(12,13)(16,17)(19,20)/rA:48nCCCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1s2;;s1d4;d2s4;;s3;s4;s7;s8;s9;s10;s11;s12s13;s14;s16;s5;s6;s17;s1;s2;s7;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s19;s20;/rC:;-.8675,1.5027,0;-.8675,.4975,0;.8675,1.5027,0;.8675,.4975,0;0,2.0104,0;6.0725,4.4874,0;-1.7328,-.0038,0;1.735,2.0001,0;5.205,3.9899,0;-2.5981,-.505,0;2.6025,2.4976,0;4.3375,3.4925,0;-3.4634,-1.0063,0;3.47,2.995,0;-4.3287,-1.5075,0;-5.194,-2.0088,0;1.7328,-.0038,0;0,3.0104,0;-6.0593,-2.51,0;0,-.5,0;-1.3012,1.7514,0;5.8238,4.9211,0;6.3212,4.0536,0;6.5062,4.7361,0;-1.4822,-.4364,0;-1.9834,.4289,0;1.4863,2.4339,0;1.9837,1.5664,0;4.9563,4.4237,0;5.4537,3.5562,0;-2.3475,-.9377,0;-2.8487,-.0724,0;2.3538,2.9313,0;2.8512,2.0638,0;4.5862,3.0587,0;4.0888,3.9262,0;-3.2128,-1.4389,0;-3.714,-.5736,0;3.2213,3.4288,0;3.7187,2.5613,0;-4.0781,-1.9402,0;-4.5793,-1.0749,0;-4.9434,-2.4414,0;-5.4446,-1.5761,0;2.1662,.2456,0;-.433,3.2604,0;-6.0586,-3.01,0;
Duplicates	ChEBI195467
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195250-0000195499/ChEBI195467.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195250-0000195499/ChEBI195467.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195250-0000195499/ChEBI195467.sdf