CompChem-Database: compound details

CompChem-Database: details for selected entry

DB04449 (4759)

Formula C₁₀H₁₂O₅

MW 212.2

InChIKey QQVLKPZAOPJJCB-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 27

Number_Heavy_Atoms 15

Number_Rings 1

Number_Bonds 27

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 5

HB_Donor 4

HB_Acceptor 4

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP -0.14

logP 0.4303

PSA 90.15

MR 54.2016

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -169.07587

PM7_Total_Energy_ev -2865.66037

PM7_Electronic_Energy_ev -15592.7493

PM7_Dipole_Debye 5.01285

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.656

PM7_LUMO_Energy_ev -0.426

PM7_COSMO_Area_square_ang 240.02

PM7_COSMO_Volue_cubic_ang 242.42

PM7_Electron_Affinity_ev 0.426

PM7_Ionization_Energy_ev 8.656

PM7_Energy_Gap_ev 8.23

PM7_Global_Hardness_ev 4.115

PM7_Global_Softness_ev 0.24301336573511542

PM7_Chemical_Potential_ev -4.541

PM7_Electronigativity_ev 4.541

PM7_Back_Donation_Energy_ev -1.02875

PM7_Electrophilicity_ev 2.5055505467800727

OPENEYE_Name 5-[(~{E})-3,3-dihydroxyprop-1-enyl]-3-methoxy-benzene-1,2-diol

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

Canonical_SMILES COc1cc(/C=C/C(O)O)cc(c1O)O

InChI 1/C10H12O5/c1-15-8-5-6(2-3-9(12)13)4-7(11)10(8)14/h2-5,9,11-14H,1H3

InChI_3D 1S/C10H12O5/c1-15-8-5-6(2-3-9(12)13)4-7(11)10(8)14/h2-5,9,11-14H,1H3/b3-2+

AuxInfo 1/0/N:9,7,8,1,2,3,4,5,10,6,11,13,14,12,15/E:(12,13)/rA:27nCCCCCCCCCCOOOOOHHHHHHHHHHHH/rB:;d1s2;s1;d2;d4s5;s3;w7;;s8;s4;s6;s10;s10;s5s9;s1;s2;s7;s8;s9;s9;s9;s10;s11;s12;s13;s14;/rC:-.8675,.4975,0;.8675,.4975,0;;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;0,-1,0;.866,-1.5,0;1.7379,3.0001,0;.866,-2.5,0;-1.735,2.0001,0;0,3.0104,0;1.866,-2.5,0;-.134,-2.5,0;1.735,2.0001,0;-1.3001,.2469,0;1.3001,.2469,0;-.433,-1.25,0;1.299,-1.25,0;1.2379,3.0016,0;1.7394,3.5001,0;2.2379,2.9987,0;.866,-3,0;-2.1673,1.7489,0;-.433,3.2604,0;2.116,-2.067,0;-.384,-2.933,0;

Duplicates DB04449

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/DB04449.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/DB04449.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/DB04449.sdf

Formula	C₁₀H₁₂O₅
MW	212.2
InChIKey	QQVLKPZAOPJJCB-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	27
Number_Heavy_Atoms	15
Number_Rings	1
Number_Bonds	27
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	5
HB_Donor	4
HB_Acceptor	4
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	-0.14
logP	0.4303
PSA	90.15
MR	54.2016
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-169.07587
PM7_Total_Energy_ev	-2865.66037
PM7_Electronic_Energy_ev	-15592.7493
PM7_Dipole_Debye	5.01285
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.656
PM7_LUMO_Energy_ev	-0.426
PM7_COSMO_Area_square_ang	240.02
PM7_COSMO_Volue_cubic_ang	242.42
PM7_Electron_Affinity_ev	0.426
PM7_Ionization_Energy_ev	8.656
PM7_Energy_Gap_ev	8.23
PM7_Global_Hardness_ev	4.115
PM7_Global_Softness_ev	0.24301336573511542
PM7_Chemical_Potential_ev	-4.541
PM7_Electronigativity_ev	4.541
PM7_Back_Donation_Energy_ev	-1.02875
PM7_Electrophilicity_ev	2.5055505467800727
OPENEYE_Name	5-[(~{E})-3,3-dihydroxyprop-1-enyl]-3-methoxy-benzene-1,2-diol
SMILES	c1c(cc(c(c1O)O)OC)C=CC(O)O
Canonical_SMILES	COc1cc(/C=C/C(O)O)cc(c1O)O
InChI	1/C10H12O5/c1-15-8-5-6(2-3-9(12)13)4-7(11)10(8)14/h2-5,9,11-14H,1H3
InChI_3D	1S/C10H12O5/c1-15-8-5-6(2-3-9(12)13)4-7(11)10(8)14/h2-5,9,11-14H,1H3/b3-2+
AuxInfo	1/0/N:9,7,8,1,2,3,4,5,10,6,11,13,14,12,15/E:(12,13)/rA:27nCCCCCCCCCCOOOOOHHHHHHHHHHHH/rB:;d1s2;s1;d2;d4s5;s3;w7;;s8;s4;s6;s10;s10;s5s9;s1;s2;s7;s8;s9;s9;s9;s10;s11;s12;s13;s14;/rC:-.8675,.4975,0;.8675,.4975,0;;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;0,-1,0;.866,-1.5,0;1.7379,3.0001,0;.866,-2.5,0;-1.735,2.0001,0;0,3.0104,0;1.866,-2.5,0;-.134,-2.5,0;1.735,2.0001,0;-1.3001,.2469,0;1.3001,.2469,0;-.433,-1.25,0;1.299,-1.25,0;1.2379,3.0016,0;1.7394,3.5001,0;2.2379,2.9987,0;.866,-3,0;-2.1673,1.7489,0;-.433,3.2604,0;2.116,-2.067,0;-.384,-2.933,0;
Duplicates	DB04449
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/DB04449.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/DB04449.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/DB04449.sdf