CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI182974 (97863)

Formula C₁₂H₁₆O₃

MW 208.26

InChIKey LYCHSCWUCOARAB-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 31

Number_Heavy_Atoms 15

Number_Rings 1

Number_Bonds 31

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 3

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 1.22

logP 2.6151

PSA 49.69

MR 60.7

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -112.51157

PM7_Total_Energy_ev -2575.67337

PM7_Electronic_Energy_ev -15562.52776

PM7_Dipole_Debye 3.09591

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.83

PM7_LUMO_Energy_ev 0.248

PM7_COSMO_Area_square_ang 250

PM7_COSMO_Volue_cubic_ang 265.69

PM7_Electron_Affinity_ev -0.248

PM7_Ionization_Energy_ev 8.83

PM7_Energy_Gap_ev 9.078

PM7_Global_Hardness_ev 4.539

PM7_Global_Softness_ev 0.2203128442388191

PM7_Chemical_Potential_ev -4.291

PM7_Electronigativity_ev 4.291

PM7_Back_Donation_Energy_ev -1.13475

PM7_Electrophilicity_ev 2.028275060586032

OPENEYE_Name 5-methoxy-2-(3-methylbut-2-enyl)benzene-1,3-diol

SMILES c1c(cc(c(c1O)CC=C(C)C)O)OC

Canonical_SMILES COc1cc(O)c(c(c1)O)CC=C(C)C

InChI 1/C12H16O3/c1-8(2)4-5-10-11(13)6-9(15-3)7-12(10)14/h4,6-7,13-14H,5H2,1-3H3

InChI_3D 1S/C12H16O3/c1-8(2)4-5-10-11(13)6-9(15-3)7-12(10)14/h4,6-7,13-14H,5H2,1-3H3

AuxInfo 1/0/N:9,10,11,7,12,1,2,8,4,3,5,6,13,14,15/E:(1,2)(6,7)(11,12)(13,14)/rA:31nCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHH/rB:;;d1s2;s1d3;d2s3;;d7;s8;s8;;s3s7;s5;s6;s4s11;s1;s2;s7;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s13;s14;/rC:;-.8675,1.5027,0;.8675,1.5027,0;-.8675,.4975,0;.8675,.4975,0;0,2.0104,0;2.6025,2.4976,0;3.467,1.995,0;4.3345,2.4925,0;3.4641,.995,0;-1.7313,-1.0038,0;1.735,2.0001,0;1.7328,-.0038,0;0,3.0104,0;-1.7328,-.0038,0;0,-.5,0;-1.3012,1.7514,0;2.604,2.9976,0;4.0858,2.9262,0;4.5833,2.0587,0;4.7683,2.7412,0;3.9641,.9936,0;2.9641,.9965,0;3.4626,.495,0;-1.2313,-1.003,0;-2.2313,-1.0045,0;-1.7306,-1.5038,0;1.4863,2.4339,0;1.9837,1.5664,0;2.1662,.2456,0;-.433,3.2604,0;

Duplicates ChEBI182974

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182750-0000182999/ChEBI182974.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182750-0000182999/ChEBI182974.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182750-0000182999/ChEBI182974.sdf

Formula	C₁₂H₁₆O₃
MW	208.26
InChIKey	LYCHSCWUCOARAB-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	31
Number_Heavy_Atoms	15
Number_Rings	1
Number_Bonds	31
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	3
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	1.22
logP	2.6151
PSA	49.69
MR	60.7
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-112.51157
PM7_Total_Energy_ev	-2575.67337
PM7_Electronic_Energy_ev	-15562.52776
PM7_Dipole_Debye	3.09591
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.83
PM7_LUMO_Energy_ev	0.248
PM7_COSMO_Area_square_ang	250
PM7_COSMO_Volue_cubic_ang	265.69
PM7_Electron_Affinity_ev	-0.248
PM7_Ionization_Energy_ev	8.83
PM7_Energy_Gap_ev	9.078
PM7_Global_Hardness_ev	4.539
PM7_Global_Softness_ev	0.2203128442388191
PM7_Chemical_Potential_ev	-4.291
PM7_Electronigativity_ev	4.291
PM7_Back_Donation_Energy_ev	-1.13475
PM7_Electrophilicity_ev	2.028275060586032
OPENEYE_Name	5-methoxy-2-(3-methylbut-2-enyl)benzene-1,3-diol
SMILES	c1c(cc(c(c1O)CC=C(C)C)O)OC
Canonical_SMILES	COc1cc(O)c(c(c1)O)CC=C(C)C
InChI	1/C12H16O3/c1-8(2)4-5-10-11(13)6-9(15-3)7-12(10)14/h4,6-7,13-14H,5H2,1-3H3
InChI_3D	1S/C12H16O3/c1-8(2)4-5-10-11(13)6-9(15-3)7-12(10)14/h4,6-7,13-14H,5H2,1-3H3
AuxInfo	1/0/N:9,10,11,7,12,1,2,8,4,3,5,6,13,14,15/E:(1,2)(6,7)(11,12)(13,14)/rA:31nCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHH/rB:;;d1s2;s1d3;d2s3;;d7;s8;s8;;s3s7;s5;s6;s4s11;s1;s2;s7;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s13;s14;/rC:;-.8675,1.5027,0;.8675,1.5027,0;-.8675,.4975,0;.8675,.4975,0;0,2.0104,0;2.6025,2.4976,0;3.467,1.995,0;4.3345,2.4925,0;3.4641,.995,0;-1.7313,-1.0038,0;1.735,2.0001,0;1.7328,-.0038,0;0,3.0104,0;-1.7328,-.0038,0;0,-.5,0;-1.3012,1.7514,0;2.604,2.9976,0;4.0858,2.9262,0;4.5833,2.0587,0;4.7683,2.7412,0;3.9641,.9936,0;2.9641,.9965,0;3.4626,.495,0;-1.2313,-1.003,0;-2.2313,-1.0045,0;-1.7306,-1.5038,0;1.4863,2.4339,0;1.9837,1.5664,0;2.1662,.2456,0;-.433,3.2604,0;
Duplicates	ChEBI182974
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182750-0000182999/ChEBI182974.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182750-0000182999/ChEBI182974.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182750-0000182999/ChEBI182974.sdf