CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI195226 (108393)

Formula C₁₇H₂₄O₄

MW 292.37

InChIKey UFNSFUHAWJHSPD-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 45

Number_Heavy_Atoms 21

Number_Rings 2

Number_Bonds 46

Rotat_Bonds 8

Unbranched_Chain 4

Chiral_Centers 1

ONatoms 4

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 2.16

logP 2.6262

PSA 66.76

MR 82.1501

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -170.1986

PM7_Total_Energy_ev -3593.69059

PM7_Electronic_Energy_ev -26560.53777

PM7_Dipole_Debye 4.16743

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.96

PM7_LUMO_Energy_ev -0.198

PM7_COSMO_Area_square_ang 332.72

PM7_COSMO_Volue_cubic_ang 373.91

PM7_Electron_Affinity_ev 0.198

PM7_Ionization_Energy_ev 8.96

PM7_Energy_Gap_ev 8.762

PM7_Global_Hardness_ev 4.381

PM7_Global_Softness_ev 0.22825838849577723

PM7_Chemical_Potential_ev -4.579

PM7_Electronigativity_ev 4.579

PM7_Back_Donation_Energy_ev -1.09525

PM7_Electrophilicity_ev 2.392974320931294

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

SMILES c1cc2c(c(c1C(=O)CCCC)CO)OC(C2)C(C)(C)O

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

InChI 1/C17H24O4/c1-4-5-6-14(19)12-8-7-11-9-15(17(2,3)20)21-16(11)13(12)10-18/h7-8,15,18,20H,4-6,9-10H2,1-3H3

InChI_3D 1S/C17H24O4/c1-4-5-6-14(19)12-8-7-11-9-15(17(2,3)20)21-16(11)13(12)10-18/h7-8,15,18,20H,4-6,9-10H2,1-3H3/t15-/m1/s1

AuxInfo 1/0/N:10,11,12,15,16,14,2,1,8,13,4,3,5,7,9,6,17,20,18,21,19/E:(2,3)/rA:45cCCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;s3;s4;s8;;;;s5;s7;s10;s14s15;s9s11s12;d7;s6s9;s13;s17;s1;s2;s8;s8;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s20;s21;/rC:;.868,-.4978,0;0,1.0058,0;1.736,-.0012,0;.868,1.5138,0;1.736,1.0058,0;-.8675,1.5032,0;2.6938,-.3125,0;3.2858,.5023,0;-4.3257,-.507,0;5.2554,.9303,0;3.917,2.4165,0;.868,2.5138,0;-1.732,1.0007,0;-3.4611,-.0044,0;-2.5966,.4981,0;4.5862,1.6734,0;-.8705,2.5032,0;2.6938,1.3169,0;.868,3.5138,0;5.3293,2.3426,0;-.4327,-.2506,0;.8677,-.9978,0;3.1268,-.5625,0;2.4904,-.7693,0;3.6574,.1677,0;-4.577,-.0747,0;-4.0744,-.9393,0;-4.7579,-.7583,0;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;-1.9833,1.433,0;-1.4808,.5684,0;-3.2099,-.4367,0;-3.7124,.4278,0;-2.8479,.9304,0;-2.3453,.0659,0;.435,3.7638,0;5.8048,2.1881,0;

Duplicates ChEBI195226

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195000-0000195249/ChEBI195226.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195000-0000195249/ChEBI195226.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195000-0000195249/ChEBI195226.sdf

Formula	C₁₇H₂₄O₄
MW	292.37
InChIKey	UFNSFUHAWJHSPD-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	45
Number_Heavy_Atoms	21
Number_Rings	2
Number_Bonds	46
Rotat_Bonds	8
Unbranched_Chain	4
Chiral_Centers	1
ONatoms	4
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	2.16
logP	2.6262
PSA	66.76
MR	82.1501
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-170.1986
PM7_Total_Energy_ev	-3593.69059
PM7_Electronic_Energy_ev	-26560.53777
PM7_Dipole_Debye	4.16743
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.96
PM7_LUMO_Energy_ev	-0.198
PM7_COSMO_Area_square_ang	332.72
PM7_COSMO_Volue_cubic_ang	373.91
PM7_Electron_Affinity_ev	0.198
PM7_Ionization_Energy_ev	8.96
PM7_Energy_Gap_ev	8.762
PM7_Global_Hardness_ev	4.381
PM7_Global_Softness_ev	0.22825838849577723
PM7_Chemical_Potential_ev	-4.579
PM7_Electronigativity_ev	4.579
PM7_Back_Donation_Energy_ev	-1.09525
PM7_Electrophilicity_ev	2.392974320931294
OPENEYE_Name	1-[(2~{R})-7-(hydroxymethyl)-2-(1-hydroxy-1-methyl-ethyl)-2,3-dihydrobenzofuran-6-yl]pentan-1-one
SMILES	c1cc2c(c(c1C(=O)CCCC)CO)OC(C2)C(C)(C)O
Canonical_SMILES	CCCCC(=O)c1ccc2c(c1CO)O[C@H](C2)C(O)(C)C
InChI	1/C17H24O4/c1-4-5-6-14(19)12-8-7-11-9-15(17(2,3)20)21-16(11)13(12)10-18/h7-8,15,18,20H,4-6,9-10H2,1-3H3
InChI_3D	1S/C17H24O4/c1-4-5-6-14(19)12-8-7-11-9-15(17(2,3)20)21-16(11)13(12)10-18/h7-8,15,18,20H,4-6,9-10H2,1-3H3/t15-/m1/s1
AuxInfo	1/0/N:10,11,12,15,16,14,2,1,8,13,4,3,5,7,9,6,17,20,18,21,19/E:(2,3)/rA:45cCCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;s3;s4;s8;;;;s5;s7;s10;s14s15;s9s11s12;d7;s6s9;s13;s17;s1;s2;s8;s8;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s20;s21;/rC:;.868,-.4978,0;0,1.0058,0;1.736,-.0012,0;.868,1.5138,0;1.736,1.0058,0;-.8675,1.5032,0;2.6938,-.3125,0;3.2858,.5023,0;-4.3257,-.507,0;5.2554,.9303,0;3.917,2.4165,0;.868,2.5138,0;-1.732,1.0007,0;-3.4611,-.0044,0;-2.5966,.4981,0;4.5862,1.6734,0;-.8705,2.5032,0;2.6938,1.3169,0;.868,3.5138,0;5.3293,2.3426,0;-.4327,-.2506,0;.8677,-.9978,0;3.1268,-.5625,0;2.4904,-.7693,0;3.6574,.1677,0;-4.577,-.0747,0;-4.0744,-.9393,0;-4.7579,-.7583,0;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;-1.9833,1.433,0;-1.4808,.5684,0;-3.2099,-.4367,0;-3.7124,.4278,0;-2.8479,.9304,0;-2.3453,.0659,0;.435,3.7638,0;5.8048,2.1881,0;
Duplicates	ChEBI195226
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195000-0000195249/ChEBI195226.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195000-0000195249/ChEBI195226.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195000-0000195249/ChEBI195226.sdf