CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI195222 (108390)

Formula C₁₇H₂₆O₃

MW 278.39

InChIKey QHQGWXJGRUWJLL-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 46

Number_Heavy_Atoms 20

Number_Rings 1

Number_Bonds 46

Rotat_Bonds 10

Unbranched_Chain 4

Chiral_Centers 1

ONatoms 3

HB_Donor 3

HB_Acceptor 3

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 2.95

logP 3.6168

PSA 60.69

MR 83.6686

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -140.07865

PM7_Total_Energy_ev -3325.39717

PM7_Electronic_Energy_ev -24290.48961

PM7_Dipole_Debye 1.64621

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.857

PM7_LUMO_Energy_ev -0.106

PM7_COSMO_Area_square_ang 339.09

PM7_COSMO_Volue_cubic_ang 371.53

PM7_Electron_Affinity_ev 0.106

PM7_Ionization_Energy_ev 8.857

PM7_Energy_Gap_ev 8.751

PM7_Global_Hardness_ev 4.3755

PM7_Global_Softness_ev 0.22854530910753057

PM7_Chemical_Potential_ev -4.4815

PM7_Electronigativity_ev 4.4815

PM7_Back_Donation_Energy_ev -1.093875

PM7_Electrophilicity_ev 2.295033967546566

OPENEYE_Name 2-(hydroxymethyl)-3-[(1~{S})-1-hydroxypentyl]-6-(3-methylbut-2-enyl)phenol

SMILES c1cc(c(c(c1C(CCCC)O)CO)O)CC=C(C)C

Canonical_SMILES CCCC[C@@H](c1ccc(c(c1CO)O)CC=C(C)C)O

InChI 1/C17H26O3/c1-4-5-6-16(19)14-10-9-13(8-7-12(2)3)17(20)15(14)11-18/h7,9-10,16,18-20H,4-6,8,11H2,1-3H3

InChI_3D 1S/C17H26O3/c1-4-5-6-16(19)14-10-9-13(8-7-12(2)3)17(20)15(14)11-18/h7,9-10,16,18-20H,4-6,8,11H2,1-3H3/t16-/m0/s1

AuxInfo 1/0/N:11,9,10,14,15,16,7,12,2,1,13,8,4,3,5,17,6,19,20,18/E:(2,3)/rA:46cCCCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;d7;s8;s8;;s4s7;s5;s11;s14;s15;s3s16;s6;s13;s17;s1;s2;s7;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s18;s19;s20;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;-2.6025,2.4976,0;-3.467,1.995,0;-4.3345,2.4925,0;-3.4641,.995,0;5.194,-2.0088,0;-1.735,2.0001,0;1.735,2.0001,0;4.3287,-1.5075,0;3.4634,-1.0063,0;2.5981,-.505,0;1.7328,-.0038,0;0,3.0104,0;2.6025,2.4976,0;1.2315,-.8691,0;0,-.5,0;-1.3001,.2469,0;-2.604,2.9976,0;-4.0858,2.9262,0;-4.5833,2.0587,0;-4.7683,2.7412,0;-3.9641,.9936,0;-2.9641,.9965,0;-3.4626,.495,0;5.4446,-1.5761,0;4.9434,-2.4414,0;5.6266,-2.2594,0;-1.4863,2.4339,0;-1.9837,1.5664,0;1.4863,2.4339,0;1.9837,1.5664,0;4.5793,-1.0749,0;4.0781,-1.9402,0;3.714,-.5736,0;3.2128,-1.4389,0;2.8487,-.0724,0;2.3475,-.9377,0;1.9834,.4289,0;-.433,3.2604,0;2.604,2.9976,0;1.4809,-1.3024,0;

Duplicates ChEBI195222

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195000-0000195249/ChEBI195222.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195000-0000195249/ChEBI195222.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195000-0000195249/ChEBI195222.sdf

Formula	C₁₇H₂₆O₃
MW	278.39
InChIKey	QHQGWXJGRUWJLL-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	46
Number_Heavy_Atoms	20
Number_Rings	1
Number_Bonds	46
Rotat_Bonds	10
Unbranched_Chain	4
Chiral_Centers	1
ONatoms	3
HB_Donor	3
HB_Acceptor	3
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	2.95
logP	3.6168
PSA	60.69
MR	83.6686
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-140.07865
PM7_Total_Energy_ev	-3325.39717
PM7_Electronic_Energy_ev	-24290.48961
PM7_Dipole_Debye	1.64621
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.857
PM7_LUMO_Energy_ev	-0.106
PM7_COSMO_Area_square_ang	339.09
PM7_COSMO_Volue_cubic_ang	371.53
PM7_Electron_Affinity_ev	0.106
PM7_Ionization_Energy_ev	8.857
PM7_Energy_Gap_ev	8.751
PM7_Global_Hardness_ev	4.3755
PM7_Global_Softness_ev	0.22854530910753057
PM7_Chemical_Potential_ev	-4.4815
PM7_Electronigativity_ev	4.4815
PM7_Back_Donation_Energy_ev	-1.093875
PM7_Electrophilicity_ev	2.295033967546566
OPENEYE_Name	2-(hydroxymethyl)-3-[(1~{S})-1-hydroxypentyl]-6-(3-methylbut-2-enyl)phenol
SMILES	c1cc(c(c(c1C(CCCC)O)CO)O)CC=C(C)C
Canonical_SMILES	CCCC[C@@H](c1ccc(c(c1CO)O)CC=C(C)C)O
InChI	1/C17H26O3/c1-4-5-6-16(19)14-10-9-13(8-7-12(2)3)17(20)15(14)11-18/h7,9-10,16,18-20H,4-6,8,11H2,1-3H3
InChI_3D	1S/C17H26O3/c1-4-5-6-16(19)14-10-9-13(8-7-12(2)3)17(20)15(14)11-18/h7,9-10,16,18-20H,4-6,8,11H2,1-3H3/t16-/m0/s1
AuxInfo	1/0/N:11,9,10,14,15,16,7,12,2,1,13,8,4,3,5,17,6,19,20,18/E:(2,3)/rA:46cCCCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;d7;s8;s8;;s4s7;s5;s11;s14;s15;s3s16;s6;s13;s17;s1;s2;s7;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s18;s19;s20;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;-2.6025,2.4976,0;-3.467,1.995,0;-4.3345,2.4925,0;-3.4641,.995,0;5.194,-2.0088,0;-1.735,2.0001,0;1.735,2.0001,0;4.3287,-1.5075,0;3.4634,-1.0063,0;2.5981,-.505,0;1.7328,-.0038,0;0,3.0104,0;2.6025,2.4976,0;1.2315,-.8691,0;0,-.5,0;-1.3001,.2469,0;-2.604,2.9976,0;-4.0858,2.9262,0;-4.5833,2.0587,0;-4.7683,2.7412,0;-3.9641,.9936,0;-2.9641,.9965,0;-3.4626,.495,0;5.4446,-1.5761,0;4.9434,-2.4414,0;5.6266,-2.2594,0;-1.4863,2.4339,0;-1.9837,1.5664,0;1.4863,2.4339,0;1.9837,1.5664,0;4.5793,-1.0749,0;4.0781,-1.9402,0;3.714,-.5736,0;3.2128,-1.4389,0;2.8487,-.0724,0;2.3475,-.9377,0;1.9834,.4289,0;-.433,3.2604,0;2.604,2.9976,0;1.4809,-1.3024,0;
Duplicates	ChEBI195222
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195000-0000195249/ChEBI195222.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195000-0000195249/ChEBI195222.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195000-0000195249/ChEBI195222.sdf