CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI34577 (11080)

Formula C₁₉H₂₄O₄

MW 316.4

InChIKey UUAGPGQUHZVJBQ-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 47

Number_Heavy_Atoms 23

Number_Rings 2

Number_Bonds 48

Rotat_Bonds 10

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 4

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 2.98

logP 2.7547

PSA 58.92

MR 90.3136

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -125.69778

PM7_Total_Energy_ev -3837.91359

PM7_Electronic_Energy_ev -27916.29878

PM7_Dipole_Debye 2.21301

PM7_Point_Group C2

PM7_HOMO_Energy_ev -8.64

PM7_LUMO_Energy_ev 0.284

PM7_COSMO_Area_square_ang 361.63

PM7_COSMO_Volue_cubic_ang 399.6

PM7_Electron_Affinity_ev -0.284

PM7_Ionization_Energy_ev 8.64

PM7_Energy_Gap_ev 8.924

PM7_Global_Hardness_ev 4.462

PM7_Global_Softness_ev 0.22411474675033619

PM7_Chemical_Potential_ev -4.178

PM7_Electronigativity_ev 4.178

PM7_Back_Donation_Energy_ev -1.1155

PM7_Electrophilicity_ev 1.9560380995069475

OPENEYE_Name 2-[4-[1-[4-(2-hydroxyethoxy)phenyl]-1-methyl-ethyl]phenoxy]ethanol

SMILES c1cc(ccc1C(c2ccc(cc2)OCCO)(C)C)OCCO

Canonical_SMILES OCCOc1ccc(cc1)C(c1ccc(cc1)OCCO)(C)C

InChI 1/C19H24O4/c1-19(2,15-3-7-17(8-4-15)22-13-11-20)16-5-9-18(10-6-16)23-14-12-21/h3-10,20-21H,11-14H2,1-2H3

InChI_3D 1S/C19H24O4/c1-19(2,15-3-7-17(8-4-15)22-13-11-20)16-5-9-18(10-6-16)23-14-12-21/h3-10,20-21H,11-14H2,1-2H3

AuxInfo 1/0/N:13,14,1,2,3,4,5,6,7,8,15,16,17,18,9,10,11,12,19,20,21,22,23/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12)(13,14)(15,16)(17,18)(20,21)(22,23)/rA:47nCCCCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;d1;s2;d3;s4;s1d2;s3d4;s5d6;s7d8;;;;;s15;s16;s9s10s13s14;s15;s16;s11s17;s12s18;s1;s2;s3;s4;s5;s6;s7;s8;s13;s13;s13;s14;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s20;s21;/rC:-.8675,.4975,0;.8675,.4975,0;.8675,-3.2475,0;-.8675,-3.2475,0;-.8675,1.5027,0;.8675,1.5027,0;.8675,-4.2527,0;-.8675,-4.2527,0;;0,-2.75,0;0,2.0104,0;0,-4.7604,0;1,-1,0;-1,-1,0;-1.7321,4.0104,0;1.7321,-6.7604,0;-.866,3.5104,0;.866,-6.2604,0;0,-1,0;-2.5981,4.5104,0;2.5981,-7.2604,0;0,3.0104,0;0,-5.7604,0;-1.3001,.2469,0;1.3001,.2469,0;1.3001,-2.9969,0;-1.3001,-2.9969,0;-1.3012,1.7514,0;1.3012,1.7514,0;1.3012,-4.5014,0;-1.3012,-4.5014,0;1,-.5,0;1,-1.5,0;1.5,-1,0;-1,-1.5,0;-1.5,-1,0;-1,-.5,0;-1.9821,3.5774,0;-1.4821,4.4434,0;1.9821,-6.3274,0;1.4821,-7.1934,0;-.616,3.9434,0;-1.116,3.0774,0;.616,-6.6934,0;1.116,-5.8274,0;-3.0311,4.2604,0;3.0311,-7.0104,0;

Duplicates ChEBI34577

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034500-0000034749/ChEBI34577.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034500-0000034749/ChEBI34577.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034500-0000034749/ChEBI34577.sdf

Formula	C₁₉H₂₄O₄
MW	316.4
InChIKey	UUAGPGQUHZVJBQ-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	47
Number_Heavy_Atoms	23
Number_Rings	2
Number_Bonds	48
Rotat_Bonds	10
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	4
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	2.98
logP	2.7547
PSA	58.92
MR	90.3136
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-125.69778
PM7_Total_Energy_ev	-3837.91359
PM7_Electronic_Energy_ev	-27916.29878
PM7_Dipole_Debye	2.21301
PM7_Point_Group	C2
PM7_HOMO_Energy_ev	-8.64
PM7_LUMO_Energy_ev	0.284
PM7_COSMO_Area_square_ang	361.63
PM7_COSMO_Volue_cubic_ang	399.6
PM7_Electron_Affinity_ev	-0.284
PM7_Ionization_Energy_ev	8.64
PM7_Energy_Gap_ev	8.924
PM7_Global_Hardness_ev	4.462
PM7_Global_Softness_ev	0.22411474675033619
PM7_Chemical_Potential_ev	-4.178
PM7_Electronigativity_ev	4.178
PM7_Back_Donation_Energy_ev	-1.1155
PM7_Electrophilicity_ev	1.9560380995069475
OPENEYE_Name	2-[4-[1-[4-(2-hydroxyethoxy)phenyl]-1-methyl-ethyl]phenoxy]ethanol
SMILES	c1cc(ccc1C(c2ccc(cc2)OCCO)(C)C)OCCO
Canonical_SMILES	OCCOc1ccc(cc1)C(c1ccc(cc1)OCCO)(C)C
InChI	1/C19H24O4/c1-19(2,15-3-7-17(8-4-15)22-13-11-20)16-5-9-18(10-6-16)23-14-12-21/h3-10,20-21H,11-14H2,1-2H3
InChI_3D	1S/C19H24O4/c1-19(2,15-3-7-17(8-4-15)22-13-11-20)16-5-9-18(10-6-16)23-14-12-21/h3-10,20-21H,11-14H2,1-2H3
AuxInfo	1/0/N:13,14,1,2,3,4,5,6,7,8,15,16,17,18,9,10,11,12,19,20,21,22,23/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12)(13,14)(15,16)(17,18)(20,21)(22,23)/rA:47nCCCCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;d1;s2;d3;s4;s1d2;s3d4;s5d6;s7d8;;;;;s15;s16;s9s10s13s14;s15;s16;s11s17;s12s18;s1;s2;s3;s4;s5;s6;s7;s8;s13;s13;s13;s14;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s20;s21;/rC:-.8675,.4975,0;.8675,.4975,0;.8675,-3.2475,0;-.8675,-3.2475,0;-.8675,1.5027,0;.8675,1.5027,0;.8675,-4.2527,0;-.8675,-4.2527,0;;0,-2.75,0;0,2.0104,0;0,-4.7604,0;1,-1,0;-1,-1,0;-1.7321,4.0104,0;1.7321,-6.7604,0;-.866,3.5104,0;.866,-6.2604,0;0,-1,0;-2.5981,4.5104,0;2.5981,-7.2604,0;0,3.0104,0;0,-5.7604,0;-1.3001,.2469,0;1.3001,.2469,0;1.3001,-2.9969,0;-1.3001,-2.9969,0;-1.3012,1.7514,0;1.3012,1.7514,0;1.3012,-4.5014,0;-1.3012,-4.5014,0;1,-.5,0;1,-1.5,0;1.5,-1,0;-1,-1.5,0;-1.5,-1,0;-1,-.5,0;-1.9821,3.5774,0;-1.4821,4.4434,0;1.9821,-6.3274,0;1.4821,-7.1934,0;-.616,3.9434,0;-1.116,3.0774,0;.616,-6.6934,0;1.116,-5.8274,0;-3.0311,4.2604,0;3.0311,-7.0104,0;
Duplicates	ChEBI34577
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034500-0000034749/ChEBI34577.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034500-0000034749/ChEBI34577.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034500-0000034749/ChEBI34577.sdf