CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI3327 (1174)

Formula C₁₈H₁₆O₄

MW 296.32

InChIKey APHJPNXEBUUMKB-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 38

Number_Heavy_Atoms 22

Number_Rings 3

Number_Bonds 40

Rotat_Bonds 4

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 4

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 2.37

logP 3.8661

PSA 70.67

MR 87.756

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -117.13868

PM7_Total_Energy_ev -3607.75255

PM7_Electronic_Energy_ev -25253.47692

PM7_Dipole_Debye 5.44512

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.995

PM7_LUMO_Energy_ev -1.015

PM7_COSMO_Area_square_ang 312.46

PM7_COSMO_Volue_cubic_ang 344.11

PM7_Electron_Affinity_ev 1.015

PM7_Ionization_Energy_ev 8.995

PM7_Energy_Gap_ev 7.98

PM7_Global_Hardness_ev 3.99

PM7_Global_Softness_ev 0.2506265664160401

PM7_Chemical_Potential_ev -5.005

PM7_Electronigativity_ev 5.005

PM7_Back_Donation_Energy_ev -0.9975

PM7_Electrophilicity_ev 3.1391008771929823

OPENEYE_Name 1,5-dihydroxy-6-(3-methylbut-2-enyl)xanthen-9-one

SMILES c1cc2c(c(c1)O)c(=O)c3ccc(c(c3o2)O)CC=C(C)C

Canonical_SMILES CC(=CCc1ccc2c(c1O)oc1c(c2=O)c(O)ccc1)C

InChI 1/C18H16O4/c1-10(2)6-7-11-8-9-12-17(21)15-13(19)4-3-5-14(15)22-18(12)16(11)20/h3-6,8-9,19-20H,7H2,1-2H3

InChI_3D 1S/C18H16O4/c1-10(2)6-7-11-8-9-12-17(21)15-13(19)4-3-5-14(15)22-18(12)16(11)20/h3-6,8-9,19-20H,7H2,1-2H3

AuxInfo 1/0/N:16,17,1,5,4,14,18,3,2,15,8,6,11,9,7,12,13,10,21,22,19,20/E:(1,2)/rA:38nCCCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHH/rB:;d2;d1;s1;s2;;s3;s4d7;d6;d5s7;d8s10;s6s7;;d14;s15;s15;s8s14;d13;s9s10;s11;s12;s1;s2;s3;s4;s5;s14;s16;s16;s16;s17;s17;s17;s18;s18;s21;s22;/rC:5.2158,-1.0053,0;.8679,.5079,0;;4.3422,-1.5068,0;5.2154,.0028,0;1.7358,0,0;3.4735,.0022,0;0,-1.0057,0;3.4738,-1.0059,0;1.7371,-1.0057,0;4.3415,.5094,0;.8679,-1.5033,0;2.6012,.5067,0;-1.7305,-2.0083,0;-1.729,-3.0083,0;-2.5943,-3.5096,0;-.8623,-3.507,0;-.8653,-1.507,0;2.5985,1.5067,0;2.6038,-1.5046,0;4.3398,1.5094,0;.8676,-2.5033,0;5.6486,-1.2558,0;.8679,1.0079,0;-.4337,.2487,0;4.3417,-2.0068,0;5.6486,.2525,0;-2.1639,-1.759,0;-2.845,-3.077,0;-2.3437,-3.9422,0;-3.0269,-3.7603,0;-1.1116,-3.9404,0;-.6129,-3.0736,0;-.4289,-3.7563,0;-.6146,-1.9396,0;-1.1159,-1.0744,0;3.9063,1.7586,0;1.3005,-2.7534,0;

Duplicates ChEBI3327

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/ChEBI3327.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/ChEBI3327.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/ChEBI3327.sdf

Formula	C₁₈H₁₆O₄
MW	296.32
InChIKey	APHJPNXEBUUMKB-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	38
Number_Heavy_Atoms	22
Number_Rings	3
Number_Bonds	40
Rotat_Bonds	4
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	4
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	2.37
logP	3.8661
PSA	70.67
MR	87.756
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-117.13868
PM7_Total_Energy_ev	-3607.75255
PM7_Electronic_Energy_ev	-25253.47692
PM7_Dipole_Debye	5.44512
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.995
PM7_LUMO_Energy_ev	-1.015
PM7_COSMO_Area_square_ang	312.46
PM7_COSMO_Volue_cubic_ang	344.11
PM7_Electron_Affinity_ev	1.015
PM7_Ionization_Energy_ev	8.995
PM7_Energy_Gap_ev	7.98
PM7_Global_Hardness_ev	3.99
PM7_Global_Softness_ev	0.2506265664160401
PM7_Chemical_Potential_ev	-5.005
PM7_Electronigativity_ev	5.005
PM7_Back_Donation_Energy_ev	-0.9975
PM7_Electrophilicity_ev	3.1391008771929823
OPENEYE_Name	1,5-dihydroxy-6-(3-methylbut-2-enyl)xanthen-9-one
SMILES	c1cc2c(c(c1)O)c(=O)c3ccc(c(c3o2)O)CC=C(C)C
Canonical_SMILES	CC(=CCc1ccc2c(c1O)oc1c(c2=O)c(O)ccc1)C
InChI	1/C18H16O4/c1-10(2)6-7-11-8-9-12-17(21)15-13(19)4-3-5-14(15)22-18(12)16(11)20/h3-6,8-9,19-20H,7H2,1-2H3
InChI_3D	1S/C18H16O4/c1-10(2)6-7-11-8-9-12-17(21)15-13(19)4-3-5-14(15)22-18(12)16(11)20/h3-6,8-9,19-20H,7H2,1-2H3
AuxInfo	1/0/N:16,17,1,5,4,14,18,3,2,15,8,6,11,9,7,12,13,10,21,22,19,20/E:(1,2)/rA:38nCCCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHH/rB:;d2;d1;s1;s2;;s3;s4d7;d6;d5s7;d8s10;s6s7;;d14;s15;s15;s8s14;d13;s9s10;s11;s12;s1;s2;s3;s4;s5;s14;s16;s16;s16;s17;s17;s17;s18;s18;s21;s22;/rC:5.2158,-1.0053,0;.8679,.5079,0;;4.3422,-1.5068,0;5.2154,.0028,0;1.7358,0,0;3.4735,.0022,0;0,-1.0057,0;3.4738,-1.0059,0;1.7371,-1.0057,0;4.3415,.5094,0;.8679,-1.5033,0;2.6012,.5067,0;-1.7305,-2.0083,0;-1.729,-3.0083,0;-2.5943,-3.5096,0;-.8623,-3.507,0;-.8653,-1.507,0;2.5985,1.5067,0;2.6038,-1.5046,0;4.3398,1.5094,0;.8676,-2.5033,0;5.6486,-1.2558,0;.8679,1.0079,0;-.4337,.2487,0;4.3417,-2.0068,0;5.6486,.2525,0;-2.1639,-1.759,0;-2.845,-3.077,0;-2.3437,-3.9422,0;-3.0269,-3.7603,0;-1.1116,-3.9404,0;-.6129,-3.0736,0;-.4289,-3.7563,0;-.6146,-1.9396,0;-1.1159,-1.0744,0;3.9063,1.7586,0;1.3005,-2.7534,0;
Duplicates	ChEBI3327
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/ChEBI3327.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/ChEBI3327.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/ChEBI3327.sdf