CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI192667 (106235)

Formula C₁₉H₂₂O₅

MW 330.38

InChIKey UHRUXUCWHIGENP-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 46

Number_Heavy_Atoms 24

Number_Rings 2

Number_Bonds 47

Rotat_Bonds 12

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 5

HB_Donor 4

HB_Acceptor 5

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 1.62

logP 3.4237

PSA 97.99

MR 93.029

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -183.34419

PM7_Total_Energy_ev -4107.36502

PM7_Electronic_Energy_ev -27643.85576

PM7_Dipole_Debye 0.7157

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.821

PM7_LUMO_Energy_ev -0.229

PM7_COSMO_Area_square_ang 377.68

PM7_COSMO_Volue_cubic_ang 406.84

PM7_Electron_Affinity_ev 0.229

PM7_Ionization_Energy_ev 8.821

PM7_Energy_Gap_ev 8.592

PM7_Global_Hardness_ev 4.296

PM7_Global_Softness_ev 0.23277467411545624

PM7_Chemical_Potential_ev -4.525

PM7_Electronigativity_ev 4.525

PM7_Back_Donation_Energy_ev -1.074

PM7_Electrophilicity_ev 2.3831034683426444

OPENEYE_Name 1,7-bis(3,4-dihydroxyphenyl)heptan-3-one

SMILES c1cc(c(cc1CCC(=O)CCCCc2ccc(c(c2)O)O)O)O

Canonical_SMILES O=C(CCc1ccc(c(c1)O)O)CCCCc1ccc(c(c1)O)O

InChI 1/C19H22O5/c20-15(8-5-14-7-10-17(22)19(24)12-14)4-2-1-3-13-6-9-16(21)18(23)11-13/h6-7,9-12,21-24H,1-5,8H2

InChI_3D 1S/C19H22O5/c20-15(8-5-14-7-10-17(22)19(24)12-14)4-2-1-3-13-6-9-16(21)18(23)11-13/h6-7,9-12,21-24H,1-5,8H2

AuxInfo 1/0/N:18,19,15,17,14,2,1,16,4,3,6,5,8,7,13,10,9,12,11,20,22,21,24,23/rA:46nCCCCCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;;;s1d5;s2d6;s3;s4;s5d9;s6d10;;s7;s8;s13s14;s13;s15;s17s18;d13;s9;s10;s11;s12;s1;s2;s3;s4;s5;s6;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s21;s22;s23;s24;/rC:;7.8,2.4875,0;-.8675,.4975,0;8.6646,2.99,0;.8675,1.5027,0;8.6677,.9848,0;.8675,.4975,0;7.7971,1.4874,0;-.8675,1.5027,0;9.5352,2.4874,0;0,2.0104,0;9.5411,1.4823,0;3.4634,-1.0063,0;1.7328,-.0038,0;6.9304,.9887,0;2.5981,-.505,0;4.3301,-.5075,0;6.0636,.49,0;5.1969,-.0088,0;3.4619,-2.0063,0;-1.735,2.0001,0;10.3997,2.99,0;0,3.0104,0;10.4071,.9823,0;0,-.5,0;7.367,2.7375,0;-1.3001,.2469,0;8.6639,3.49,0;1.3012,1.7514,0;8.6662,.4849,0;1.9834,.4289,0;1.4822,-.4364,0;7.1798,.5553,0;6.681,1.4221,0;2.3475,-.9377,0;2.8487,-.0724,0;4.0808,-.0741,0;4.5795,-.9409,0;6.313,.0566,0;5.8143,.9233,0;4.9475,.4246,0;5.4463,-.4422,0;-2.1673,1.7489,0;10.3982,3.49,0;-.433,3.2604,0;10.8401,1.2323,0;

Duplicates ChEBI192667

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192500-0000192749/ChEBI192667.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192500-0000192749/ChEBI192667.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192500-0000192749/ChEBI192667.sdf

Formula	C₁₉H₂₂O₅
MW	330.38
InChIKey	UHRUXUCWHIGENP-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	46
Number_Heavy_Atoms	24
Number_Rings	2
Number_Bonds	47
Rotat_Bonds	12
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	5
HB_Donor	4
HB_Acceptor	5
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	1.62
logP	3.4237
PSA	97.99
MR	93.029
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-183.34419
PM7_Total_Energy_ev	-4107.36502
PM7_Electronic_Energy_ev	-27643.85576
PM7_Dipole_Debye	0.7157
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.821
PM7_LUMO_Energy_ev	-0.229
PM7_COSMO_Area_square_ang	377.68
PM7_COSMO_Volue_cubic_ang	406.84
PM7_Electron_Affinity_ev	0.229
PM7_Ionization_Energy_ev	8.821
PM7_Energy_Gap_ev	8.592
PM7_Global_Hardness_ev	4.296
PM7_Global_Softness_ev	0.23277467411545624
PM7_Chemical_Potential_ev	-4.525
PM7_Electronigativity_ev	4.525
PM7_Back_Donation_Energy_ev	-1.074
PM7_Electrophilicity_ev	2.3831034683426444
OPENEYE_Name	1,7-bis(3,4-dihydroxyphenyl)heptan-3-one
SMILES	c1cc(c(cc1CCC(=O)CCCCc2ccc(c(c2)O)O)O)O
Canonical_SMILES	O=C(CCc1ccc(c(c1)O)O)CCCCc1ccc(c(c1)O)O
InChI	1/C19H22O5/c20-15(8-5-14-7-10-17(22)19(24)12-14)4-2-1-3-13-6-9-16(21)18(23)11-13/h6-7,9-12,21-24H,1-5,8H2
InChI_3D	1S/C19H22O5/c20-15(8-5-14-7-10-17(22)19(24)12-14)4-2-1-3-13-6-9-16(21)18(23)11-13/h6-7,9-12,21-24H,1-5,8H2
AuxInfo	1/0/N:18,19,15,17,14,2,1,16,4,3,6,5,8,7,13,10,9,12,11,20,22,21,24,23/rA:46nCCCCCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;;;s1d5;s2d6;s3;s4;s5d9;s6d10;;s7;s8;s13s14;s13;s15;s17s18;d13;s9;s10;s11;s12;s1;s2;s3;s4;s5;s6;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s21;s22;s23;s24;/rC:;7.8,2.4875,0;-.8675,.4975,0;8.6646,2.99,0;.8675,1.5027,0;8.6677,.9848,0;.8675,.4975,0;7.7971,1.4874,0;-.8675,1.5027,0;9.5352,2.4874,0;0,2.0104,0;9.5411,1.4823,0;3.4634,-1.0063,0;1.7328,-.0038,0;6.9304,.9887,0;2.5981,-.505,0;4.3301,-.5075,0;6.0636,.49,0;5.1969,-.0088,0;3.4619,-2.0063,0;-1.735,2.0001,0;10.3997,2.99,0;0,3.0104,0;10.4071,.9823,0;0,-.5,0;7.367,2.7375,0;-1.3001,.2469,0;8.6639,3.49,0;1.3012,1.7514,0;8.6662,.4849,0;1.9834,.4289,0;1.4822,-.4364,0;7.1798,.5553,0;6.681,1.4221,0;2.3475,-.9377,0;2.8487,-.0724,0;4.0808,-.0741,0;4.5795,-.9409,0;6.313,.0566,0;5.8143,.9233,0;4.9475,.4246,0;5.4463,-.4422,0;-2.1673,1.7489,0;10.3982,3.49,0;-.433,3.2604,0;10.8401,1.2323,0;
Duplicates	ChEBI192667
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192500-0000192749/ChEBI192667.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192500-0000192749/ChEBI192667.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192500-0000192749/ChEBI192667.sdf