CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI49098 (14175)

Formula C₁₈H₁₈O₇

MW 346.34

InChIKey AMFXPHNKTUIKLV-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 43

Number_Heavy_Atoms 25

Number_Rings 2

Number_Bonds 44

Rotat_Bonds 7

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 7

HB_Donor 4

HB_Acceptor 7

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 0.16

logP 2.1121

PSA 132.13

MR 89.8863

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -253.71394

PM7_Total_Energy_ev -4520.70786

PM7_Electronic_Energy_ev -34815.3345

PM7_Dipole_Debye 11.87242

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.386

PM7_LUMO_Energy_ev -0.84

PM7_COSMO_Area_square_ang 328.98

PM7_COSMO_Volue_cubic_ang 390.16

PM7_Electron_Affinity_ev 0.84

PM7_Ionization_Energy_ev 9.386

PM7_Energy_Gap_ev 8.546

PM7_Global_Hardness_ev 4.273

PM7_Global_Softness_ev 0.23402761525860052

PM7_Chemical_Potential_ev -5.113

PM7_Electronigativity_ev 5.113

PM7_Back_Donation_Energy_ev -1.06825

PM7_Electrophilicity_ev 3.0590649426632344

OPENEYE_Name (6~{R})-2-acetyl-6-(3-acetyl-2,4,6-trihydroxy-5-methyl-phenyl)-3-hydroxy-6-methyl-cyclohexa-2,4-dien-1-one

SMILES c1(c(c(c(c(c1O)C)O)C2(C=CC(=C(C2=O)C(=O)C)O)C)O)C(=O)C

Canonical_SMILES CC(=O)C1=C(O)C=C[C@](C1=O)(C)c1c(O)c(C)c(c(c1O)C(=O)C)O

InChI 1/C18H18O7/c1-7-14(22)12(9(3)20)16(24)13(15(7)23)18(4)6-5-10(21)11(8(2)19)17(18)25/h5-6,21-24H,1-4H3

InChI_3D 1S/C18H18O7/c1-7-14(22)12(9(3)20)16(24)13(15(7)23)18(4)6-5-10(21)11(8(2)19)17(18)25/h5-6,21-24H,1-4H3/t18-/m1/s1

AuxInfo 1/0/N:15,17,16,18,7,8,3,13,12,10,9,1,2,5,6,4,11,14,21,20,25,23,24,22,19/rA:43cCCCCCCCCCCCCCCCCCCOOOOOOOHHHHHHHHHHHHHHHHHH/rB:;;d1s2;s1d3;d2s3;;d7;;s7d9;s9;s1;s9;s2s8s11;s3;s12;s13;s14;d11;d12;d13;s4;s5;s6;s10;s7;s8;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s22;s23;s24;s25;/rC:;-.8675,1.5027,0;.8675,1.5027,0;-.8675,.4975,0;.8675,.4975,0;0,2.0104,0;-2.0859,4.0823,0;-1.7402,3.1439,0;-3.7158,3.4872,0;-3.0704,4.2578,0;-3.3767,2.5409,0;0,-1,0;-4.7003,3.6627,0;-2.3856,2.3732,0;2.3856,2.3732,0;.866,-1.5,0;-5.0404,4.6031,0;-2.723,1.4319,0;-4.0187,1.7743,0;-.866,-1.5,0;-5.3446,2.898,0;-1.7328,-.0038,0;1.7328,-.0038,0;0,3.0104,0;-3.412,5.1977,0;-1.7649,4.4656,0;-1.2476,3.0583,0;2.1369,2.807,0;2.8194,2.6219,0;2.6343,1.9395,0;1.116,-1.067,0;1.299,-1.75,0;.616,-1.933,0;-4.5703,4.7732,0;-5.2105,5.0733,0;-5.5106,4.433,0;-3.1937,1.6006,0;-2.2523,1.2632,0;-2.8917,.9612,0;-1.7321,-.5038,0;2.1662,.2456,0;.433,3.2604,0;-3.0904,5.5805,0;

Duplicates ChEBI49098

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000049000-0000049249/ChEBI49098.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000049000-0000049249/ChEBI49098.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000049000-0000049249/ChEBI49098.sdf

Formula	C₁₈H₁₈O₇
MW	346.34
InChIKey	AMFXPHNKTUIKLV-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	43
Number_Heavy_Atoms	25
Number_Rings	2
Number_Bonds	44
Rotat_Bonds	7
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	7
HB_Donor	4
HB_Acceptor	7
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	0.16
logP	2.1121
PSA	132.13
MR	89.8863
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-253.71394
PM7_Total_Energy_ev	-4520.70786
PM7_Electronic_Energy_ev	-34815.3345
PM7_Dipole_Debye	11.87242
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.386
PM7_LUMO_Energy_ev	-0.84
PM7_COSMO_Area_square_ang	328.98
PM7_COSMO_Volue_cubic_ang	390.16
PM7_Electron_Affinity_ev	0.84
PM7_Ionization_Energy_ev	9.386
PM7_Energy_Gap_ev	8.546
PM7_Global_Hardness_ev	4.273
PM7_Global_Softness_ev	0.23402761525860052
PM7_Chemical_Potential_ev	-5.113
PM7_Electronigativity_ev	5.113
PM7_Back_Donation_Energy_ev	-1.06825
PM7_Electrophilicity_ev	3.0590649426632344
OPENEYE_Name	(6~{R})-2-acetyl-6-(3-acetyl-2,4,6-trihydroxy-5-methyl-phenyl)-3-hydroxy-6-methyl-cyclohexa-2,4-dien-1-one
SMILES	c1(c(c(c(c(c1O)C)O)C2(C=CC(=C(C2=O)C(=O)C)O)C)O)C(=O)C
Canonical_SMILES	CC(=O)C1=C(O)C=C[C@](C1=O)(C)c1c(O)c(C)c(c(c1O)C(=O)C)O
InChI	1/C18H18O7/c1-7-14(22)12(9(3)20)16(24)13(15(7)23)18(4)6-5-10(21)11(8(2)19)17(18)25/h5-6,21-24H,1-4H3
InChI_3D	1S/C18H18O7/c1-7-14(22)12(9(3)20)16(24)13(15(7)23)18(4)6-5-10(21)11(8(2)19)17(18)25/h5-6,21-24H,1-4H3/t18-/m1/s1
AuxInfo	1/0/N:15,17,16,18,7,8,3,13,12,10,9,1,2,5,6,4,11,14,21,20,25,23,24,22,19/rA:43cCCCCCCCCCCCCCCCCCCOOOOOOOHHHHHHHHHHHHHHHHHH/rB:;;d1s2;s1d3;d2s3;;d7;;s7d9;s9;s1;s9;s2s8s11;s3;s12;s13;s14;d11;d12;d13;s4;s5;s6;s10;s7;s8;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s22;s23;s24;s25;/rC:;-.8675,1.5027,0;.8675,1.5027,0;-.8675,.4975,0;.8675,.4975,0;0,2.0104,0;-2.0859,4.0823,0;-1.7402,3.1439,0;-3.7158,3.4872,0;-3.0704,4.2578,0;-3.3767,2.5409,0;0,-1,0;-4.7003,3.6627,0;-2.3856,2.3732,0;2.3856,2.3732,0;.866,-1.5,0;-5.0404,4.6031,0;-2.723,1.4319,0;-4.0187,1.7743,0;-.866,-1.5,0;-5.3446,2.898,0;-1.7328,-.0038,0;1.7328,-.0038,0;0,3.0104,0;-3.412,5.1977,0;-1.7649,4.4656,0;-1.2476,3.0583,0;2.1369,2.807,0;2.8194,2.6219,0;2.6343,1.9395,0;1.116,-1.067,0;1.299,-1.75,0;.616,-1.933,0;-4.5703,4.7732,0;-5.2105,5.0733,0;-5.5106,4.433,0;-3.1937,1.6006,0;-2.2523,1.2632,0;-2.8917,.9612,0;-1.7321,-.5038,0;2.1662,.2456,0;.433,3.2604,0;-3.0904,5.5805,0;
Duplicates	ChEBI49098
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000049000-0000049249/ChEBI49098.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000049000-0000049249/ChEBI49098.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000049000-0000049249/ChEBI49098.sdf