CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI192142 (105804)

Formula C₁₂H₁₆O₄

MW 224.26

InChIKey GCQURAWACNLSOO-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 32

Number_Heavy_Atoms 16

Number_Rings 1

Number_Bonds 32

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 4

HB_Donor 3

HB_Acceptor 3

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 0.79

logP 2.3207

PSA 69.92

MR 62.723

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -148.42332

PM7_Total_Energy_ev -2870.68903

PM7_Electronic_Energy_ev -17669.33231

PM7_Dipole_Debye 4.45134

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.613

PM7_LUMO_Energy_ev 0.044

PM7_COSMO_Area_square_ang 256.42

PM7_COSMO_Volue_cubic_ang 274.24

PM7_Electron_Affinity_ev -0.044

PM7_Ionization_Energy_ev 8.613

PM7_Energy_Gap_ev 8.657

PM7_Global_Hardness_ev 4.3285

PM7_Global_Softness_ev 0.23102691463555505

PM7_Chemical_Potential_ev -4.2845

PM7_Electronigativity_ev 4.2845

PM7_Back_Donation_Energy_ev -1.082125

PM7_Electrophilicity_ev 2.120473634053367

OPENEYE_Name 6-methoxy-3-(3-methylbut-2-enyl)benzene-1,2,4-triol

SMILES c1c(c(c(c(c1OC)O)O)CC=C(C)C)O

Canonical_SMILES COc1cc(O)c(c(c1O)O)CC=C(C)C

InChI 1/C12H16O4/c1-7(2)4-5-8-9(13)6-10(16-3)12(15)11(8)14/h4,6,13-15H,5H2,1-3H3

InChI_3D 1S/C12H16O4/c1-7(2)4-5-8-9(13)6-10(16-3)12(15)11(8)14/h4,6,13-15H,5H2,1-3H3

AuxInfo 1/0/N:9,10,11,7,12,1,8,2,3,4,5,6,13,14,15,16/E:(1,2)/rA:32nCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHH/rB:;d1s2;s1;d2;d4s5;;d7;s8;s8;;s2s7;s3;s5;s6;s4s11;s1;s7;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s13;s14;s15;/rC:-.8675,.4975,0;.8675,.4975,0;;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;2.5981,-.505,0;3.4648,-.0063,0;3.4663,.9937,0;4.3301,-.5075,0;-2.3886,3.3732,0;1.7328,-.0038,0;0,-1,0;1.735,2.0001,0;0,3.0104,0;-2.3856,2.3732,0;-1.3001,.2469,0;2.5974,-1.005,0;2.9663,.9945,0;3.9663,.993,0;3.467,1.4937,0;4.5808,-.0749,0;4.0795,-.9402,0;4.7628,-.7582,0;-1.8886,3.3747,0;-2.8886,3.3717,0;-2.39,3.8732,0;1.9834,.4289,0;1.4822,-.4364,0;.433,-1.25,0;1.7365,2.5001,0;.433,3.2604,0;

Duplicates ChEBI192142

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192000-0000192249/ChEBI192142.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192000-0000192249/ChEBI192142.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192000-0000192249/ChEBI192142.sdf

Formula	C₁₂H₁₆O₄
MW	224.26
InChIKey	GCQURAWACNLSOO-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	32
Number_Heavy_Atoms	16
Number_Rings	1
Number_Bonds	32
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	4
HB_Donor	3
HB_Acceptor	3
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	0.79
logP	2.3207
PSA	69.92
MR	62.723
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-148.42332
PM7_Total_Energy_ev	-2870.68903
PM7_Electronic_Energy_ev	-17669.33231
PM7_Dipole_Debye	4.45134
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.613
PM7_LUMO_Energy_ev	0.044
PM7_COSMO_Area_square_ang	256.42
PM7_COSMO_Volue_cubic_ang	274.24
PM7_Electron_Affinity_ev	-0.044
PM7_Ionization_Energy_ev	8.613
PM7_Energy_Gap_ev	8.657
PM7_Global_Hardness_ev	4.3285
PM7_Global_Softness_ev	0.23102691463555505
PM7_Chemical_Potential_ev	-4.2845
PM7_Electronigativity_ev	4.2845
PM7_Back_Donation_Energy_ev	-1.082125
PM7_Electrophilicity_ev	2.120473634053367
OPENEYE_Name	6-methoxy-3-(3-methylbut-2-enyl)benzene-1,2,4-triol
SMILES	c1c(c(c(c(c1OC)O)O)CC=C(C)C)O
Canonical_SMILES	COc1cc(O)c(c(c1O)O)CC=C(C)C
InChI	1/C12H16O4/c1-7(2)4-5-8-9(13)6-10(16-3)12(15)11(8)14/h4,6,13-15H,5H2,1-3H3
InChI_3D	1S/C12H16O4/c1-7(2)4-5-8-9(13)6-10(16-3)12(15)11(8)14/h4,6,13-15H,5H2,1-3H3
AuxInfo	1/0/N:9,10,11,7,12,1,8,2,3,4,5,6,13,14,15,16/E:(1,2)/rA:32nCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHH/rB:;d1s2;s1;d2;d4s5;;d7;s8;s8;;s2s7;s3;s5;s6;s4s11;s1;s7;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s13;s14;s15;/rC:-.8675,.4975,0;.8675,.4975,0;;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;2.5981,-.505,0;3.4648,-.0063,0;3.4663,.9937,0;4.3301,-.5075,0;-2.3886,3.3732,0;1.7328,-.0038,0;0,-1,0;1.735,2.0001,0;0,3.0104,0;-2.3856,2.3732,0;-1.3001,.2469,0;2.5974,-1.005,0;2.9663,.9945,0;3.9663,.993,0;3.467,1.4937,0;4.5808,-.0749,0;4.0795,-.9402,0;4.7628,-.7582,0;-1.8886,3.3747,0;-2.8886,3.3717,0;-2.39,3.8732,0;1.9834,.4289,0;1.4822,-.4364,0;.433,-1.25,0;1.7365,2.5001,0;.433,3.2604,0;
Duplicates	ChEBI192142
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192000-0000192249/ChEBI192142.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192000-0000192249/ChEBI192142.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192000-0000192249/ChEBI192142.sdf