CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI189352 (103595)

Formula C₁₇H₂₆O₄

MW 294.39

InChIKey AYQCGQPGDCMRHR-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 5

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 2.71

logP 2.4769

PSA 69.92

MR 82.8904

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -184.14641

PM7_Total_Energy_ev -3620.91374

PM7_Electronic_Energy_ev -27338.36744

PM7_Dipole_Debye 2.03667

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.993

PM7_LUMO_Energy_ev 0.07

PM7_COSMO_Area_square_ang 336.07

PM7_COSMO_Volue_cubic_ang 379.83

PM7_Electron_Affinity_ev -0.07

PM7_Ionization_Energy_ev 8.993

PM7_Energy_Gap_ev 9.063

PM7_Global_Hardness_ev 4.5315

PM7_Global_Softness_ev 0.22067747986317995

PM7_Chemical_Potential_ev -4.4615

PM7_Electronigativity_ev 4.4615

PM7_Back_Donation_Energy_ev -1.132875

PM7_Electrophilicity_ev 2.1962906598256646

OPENEYE_Name (2~{R},3~{R})-7-(hydroxymethyl)-2-(1-hydroxy-1-methyl-ethyl)-6-pentyl-2,3-dihydrobenzofuran-3-ol

SMILES c1cc(c(c2c1C(C(O2)C(C)(C)O)O)CO)CCCCC

Canonical_SMILES CCCCCc1ccc2c(c1CO)O[C@H]([C@@H]2O)C(O)(C)C

InChI 1/C17H26O4/c1-4-5-6-7-11-8-9-12-14(19)16(17(2,3)20)21-15(12)13(11)10-18/h8-9,14,16,18-20H,4-7,10H2,1-3H3

InChI_3D 1S/C17H26O4/c1-4-5-6-7-11-8-9-12-14(19)16(17(2,3)20)21-15(12)13(11)10-18/h8-9,14,16,18-20H,4-7,10H2,1-3H3/t14-,16-/m1/s1

AuxInfo 1/0/N:9,10,11,14,16,15,12,2,1,13,4,3,5,7,6,8,17,20,19,21,18/E:(2,3)/rA:47cCCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d4;d3s5;s3;s7;;;;s4;s5;s9;s12;s14s15;s8s10s11;s6s8;s7;s13;s17;s1;s2;s7;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;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;-.8675,1.5032,0;.868,2.5138,0;-3.47,2.9956,0;-1.735,2.0007,0;-2.6025,2.4981,0;4.5862,1.6734,0;2.6938,1.3169,0;4.2093,-1.1876,0;.868,3.5138,0;5.3293,2.3426,0;.8677,-.9978,0;-.4327,-.2506,0;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;-1.1162,1.0695,0;-.6188,1.937,0;.368,2.5138,0;1.368,2.5138,0;-3.7187,2.5618,0;-3.2213,3.4293,0;-1.9837,1.5669,0;-1.4863,2.4344,0;-2.8512,2.0644,0;-2.3538,2.9319,0;4.2093,-1.6876,0;.435,3.7638,0;5.8048,2.1881,0;

Duplicates ChEBI189352

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189250-0000189499/ChEBI189352.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189250-0000189499/ChEBI189352.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189250-0000189499/ChEBI189352.sdf

Formula	C₁₇H₂₆O₄
MW	294.39
InChIKey	AYQCGQPGDCMRHR-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	5
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	2.71
logP	2.4769
PSA	69.92
MR	82.8904
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-184.14641
PM7_Total_Energy_ev	-3620.91374
PM7_Electronic_Energy_ev	-27338.36744
PM7_Dipole_Debye	2.03667
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.993
PM7_LUMO_Energy_ev	0.07
PM7_COSMO_Area_square_ang	336.07
PM7_COSMO_Volue_cubic_ang	379.83
PM7_Electron_Affinity_ev	-0.07
PM7_Ionization_Energy_ev	8.993
PM7_Energy_Gap_ev	9.063
PM7_Global_Hardness_ev	4.5315
PM7_Global_Softness_ev	0.22067747986317995
PM7_Chemical_Potential_ev	-4.4615
PM7_Electronigativity_ev	4.4615
PM7_Back_Donation_Energy_ev	-1.132875
PM7_Electrophilicity_ev	2.1962906598256646
OPENEYE_Name	(2~{R},3~{R})-7-(hydroxymethyl)-2-(1-hydroxy-1-methyl-ethyl)-6-pentyl-2,3-dihydrobenzofuran-3-ol
SMILES	c1cc(c(c2c1C(C(O2)C(C)(C)O)O)CO)CCCCC
Canonical_SMILES	CCCCCc1ccc2c(c1CO)O[C@H]([C@@H]2O)C(O)(C)C
InChI	1/C17H26O4/c1-4-5-6-7-11-8-9-12-14(19)16(17(2,3)20)21-15(12)13(11)10-18/h8-9,14,16,18-20H,4-7,10H2,1-3H3
InChI_3D	1S/C17H26O4/c1-4-5-6-7-11-8-9-12-14(19)16(17(2,3)20)21-15(12)13(11)10-18/h8-9,14,16,18-20H,4-7,10H2,1-3H3/t14-,16-/m1/s1
AuxInfo	1/0/N:9,10,11,14,16,15,12,2,1,13,4,3,5,7,6,8,17,20,19,21,18/E:(2,3)/rA:47cCCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d4;d3s5;s3;s7;;;;s4;s5;s9;s12;s14s15;s8s10s11;s6s8;s7;s13;s17;s1;s2;s7;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;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;-.8675,1.5032,0;.868,2.5138,0;-3.47,2.9956,0;-1.735,2.0007,0;-2.6025,2.4981,0;4.5862,1.6734,0;2.6938,1.3169,0;4.2093,-1.1876,0;.868,3.5138,0;5.3293,2.3426,0;.8677,-.9978,0;-.4327,-.2506,0;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;-1.1162,1.0695,0;-.6188,1.937,0;.368,2.5138,0;1.368,2.5138,0;-3.7187,2.5618,0;-3.2213,3.4293,0;-1.9837,1.5669,0;-1.4863,2.4344,0;-2.8512,2.0644,0;-2.3538,2.9319,0;4.2093,-1.6876,0;.435,3.7638,0;5.8048,2.1881,0;
Duplicates	ChEBI189352
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189250-0000189499/ChEBI189352.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189250-0000189499/ChEBI189352.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189250-0000189499/ChEBI189352.sdf