CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI195223 (108391)

Formula C₁₇H₂₆O₄

MW 294.39

InChIKey RRYGIZGZNVIWNR-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 47

Number_Heavy_Atoms 21

Number_Rings 2

Number_Bonds 48

Rotat_Bonds 9

Unbranched_Chain 4

Chiral_Centers 2

ONatoms 4

HB_Donor 3

HB_Acceptor 3

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 2.15

logP 2.4769

PSA 69.92

MR 82.8904

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -182.28425

PM7_Total_Energy_ev -3620.74235

PM7_Electronic_Energy_ev -27172.09631

PM7_Dipole_Debye 6.2548

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.838

PM7_LUMO_Energy_ev 0.033

PM7_COSMO_Area_square_ang 337.46

PM7_COSMO_Volue_cubic_ang 375.54

PM7_Electron_Affinity_ev -0.033

PM7_Ionization_Energy_ev 8.838

PM7_Energy_Gap_ev 8.871

PM7_Global_Hardness_ev 4.4355

PM7_Global_Softness_ev 0.2254537256228159

PM7_Chemical_Potential_ev -4.4025

PM7_Electronigativity_ev 4.4025

PM7_Back_Donation_Energy_ev -1.108875

PM7_Electrophilicity_ev 2.1848727595536017

OPENEYE_Name (1~{S})-1-[(2~{S})-7-(hydroxymethyl)-2-(1-hydroxy-1-methyl-ethyl)-2,3-dihydrobenzofuran-6-yl]pentan-1-ol

SMILES c1cc(c(c2c1CC(O2)C(C)(C)O)CO)C(CCCC)O

Canonical_SMILES CCCC[C@@H](c1ccc2c(c1CO)O[C@@H](C2)C(O)(C)C)O

InChI 1/C17H26O4/c1-4-5-6-14(19)12-8-7-11-9-15(17(2,3)20)21-16(11)13(12)10-18/h7-8,14-15,18-20H,4-6,9-10H2,1-3H3

InChI_3D 1S/C17H26O4/c1-4-5-6-14(19)12-8-7-11-9-15(17(2,3)20)21-16(11)13(12)10-18/h7-8,14-15,18-20H,4-6,9-10H2,1-3H3/t14-,15-/m0/s1

AuxInfo 1/0/N:9,10,11,13,14,15,1,2,7,12,3,4,5,16,8,6,17,19,20,21,18/E:(2,3)/rA:47cCCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d4;d3s5;s3;s7;;;;s5;s9;s13;s14;s4s15;s8s10s11;s6s8;s12;s16;s17;s1;s2;s7;s7;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s19;s20;s21;/rC:.868,-.4978,0;;1.736,-.0012,0;0,1.0058,0;.868,1.5138,0;1.736,1.0058,0;2.6938,-.3125,0;3.2858,.5023,0;-4.3375,3.493,0;5.2554,.9303,0;3.917,2.4165,0;.868,2.5138,0;-3.47,2.9956,0;-2.6025,2.4981,0;-1.735,2.0007,0;-.8675,1.5032,0;4.5862,1.6734,0;2.6938,1.3169,0;.868,3.5138,0;-1.3649,.6357,0;5.3293,2.3426,0;.8677,-.9978,0;-.4327,-.2506,0;3.1268,-.5625,0;2.4904,-.7693,0;3.6574,.1677,0;-4.0888,3.9267,0;-4.5862,3.0593,0;-4.7712,3.7417,0;4.8839,.5957,0;5.6269,1.2649,0;5.59,.5587,0;4.2886,2.7511,0;3.5455,2.0819,0;3.5824,2.788,0;.368,2.5138,0;1.368,2.5138,0;-3.7187,2.5618,0;-3.2213,3.4293,0;-2.8512,2.0644,0;-2.3538,2.9319,0;-1.9837,1.5669,0;-1.4863,2.4344,0;-.6188,1.937,0;.435,3.7638,0;-1.8649,.6343,0;5.8048,2.1881,0;

Duplicates ChEBI195223;ChEBI195225

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195000-0000195249/ChEBI195223.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195000-0000195249/ChEBI195223.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195000-0000195249/ChEBI195223.sdf

Formula	C₁₇H₂₆O₄
MW	294.39
InChIKey	RRYGIZGZNVIWNR-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	47
Number_Heavy_Atoms	21
Number_Rings	2
Number_Bonds	48
Rotat_Bonds	9
Unbranched_Chain	4
Chiral_Centers	2
ONatoms	4
HB_Donor	3
HB_Acceptor	3
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	2.15
logP	2.4769
PSA	69.92
MR	82.8904
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-182.28425
PM7_Total_Energy_ev	-3620.74235
PM7_Electronic_Energy_ev	-27172.09631
PM7_Dipole_Debye	6.2548
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.838
PM7_LUMO_Energy_ev	0.033
PM7_COSMO_Area_square_ang	337.46
PM7_COSMO_Volue_cubic_ang	375.54
PM7_Electron_Affinity_ev	-0.033
PM7_Ionization_Energy_ev	8.838
PM7_Energy_Gap_ev	8.871
PM7_Global_Hardness_ev	4.4355
PM7_Global_Softness_ev	0.2254537256228159
PM7_Chemical_Potential_ev	-4.4025
PM7_Electronigativity_ev	4.4025
PM7_Back_Donation_Energy_ev	-1.108875
PM7_Electrophilicity_ev	2.1848727595536017
OPENEYE_Name	(1~{S})-1-[(2~{S})-7-(hydroxymethyl)-2-(1-hydroxy-1-methyl-ethyl)-2,3-dihydrobenzofuran-6-yl]pentan-1-ol
SMILES	c1cc(c(c2c1CC(O2)C(C)(C)O)CO)C(CCCC)O
Canonical_SMILES	CCCC[C@@H](c1ccc2c(c1CO)O[C@@H](C2)C(O)(C)C)O
InChI	1/C17H26O4/c1-4-5-6-14(19)12-8-7-11-9-15(17(2,3)20)21-16(11)13(12)10-18/h7-8,14-15,18-20H,4-6,9-10H2,1-3H3
InChI_3D	1S/C17H26O4/c1-4-5-6-14(19)12-8-7-11-9-15(17(2,3)20)21-16(11)13(12)10-18/h7-8,14-15,18-20H,4-6,9-10H2,1-3H3/t14-,15-/m0/s1
AuxInfo	1/0/N:9,10,11,13,14,15,1,2,7,12,3,4,5,16,8,6,17,19,20,21,18/E:(2,3)/rA:47cCCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d4;d3s5;s3;s7;;;;s5;s9;s13;s14;s4s15;s8s10s11;s6s8;s12;s16;s17;s1;s2;s7;s7;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s19;s20;s21;/rC:.868,-.4978,0;;1.736,-.0012,0;0,1.0058,0;.868,1.5138,0;1.736,1.0058,0;2.6938,-.3125,0;3.2858,.5023,0;-4.3375,3.493,0;5.2554,.9303,0;3.917,2.4165,0;.868,2.5138,0;-3.47,2.9956,0;-2.6025,2.4981,0;-1.735,2.0007,0;-.8675,1.5032,0;4.5862,1.6734,0;2.6938,1.3169,0;.868,3.5138,0;-1.3649,.6357,0;5.3293,2.3426,0;.8677,-.9978,0;-.4327,-.2506,0;3.1268,-.5625,0;2.4904,-.7693,0;3.6574,.1677,0;-4.0888,3.9267,0;-4.5862,3.0593,0;-4.7712,3.7417,0;4.8839,.5957,0;5.6269,1.2649,0;5.59,.5587,0;4.2886,2.7511,0;3.5455,2.0819,0;3.5824,2.788,0;.368,2.5138,0;1.368,2.5138,0;-3.7187,2.5618,0;-3.2213,3.4293,0;-2.8512,2.0644,0;-2.3538,2.9319,0;-1.9837,1.5669,0;-1.4863,2.4344,0;-.6188,1.937,0;.435,3.7638,0;-1.8649,.6343,0;5.8048,2.1881,0;
Duplicates	ChEBI195223;ChEBI195225
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195000-0000195249/ChEBI195223.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195000-0000195249/ChEBI195223.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195000-0000195249/ChEBI195223.sdf