CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI31134 (9143)

Formula C₁₀H₁₀O₄

MW 194.19

InChIKey IEHPLRVWOHZKCS-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 24

Number_Heavy_Atoms 14

Number_Rings 1

Number_Bonds 24

Rotat_Bonds 5

Unbranched_Chain 4

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 0.9

logP 1.3185

PSA 66.76

MR 52.078

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -110.0828

PM7_Total_Energy_ev -2542.94778

PM7_Electronic_Energy_ev -13303.34853

PM7_Dipole_Debye 2.65232

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.891

PM7_LUMO_Energy_ev -1.044

PM7_COSMO_Area_square_ang 223.95

PM7_COSMO_Volue_cubic_ang 225.48

PM7_Electron_Affinity_ev 1.044

PM7_Ionization_Energy_ev 8.891

PM7_Energy_Gap_ev 7.847

PM7_Global_Hardness_ev 3.9235

PM7_Global_Softness_ev 0.2548744743213967

PM7_Chemical_Potential_ev -4.9675

PM7_Electronigativity_ev 4.9675

PM7_Back_Donation_Energy_ev -0.980875

PM7_Electrophilicity_ev 3.144648432521983

OPENEYE_Name (~{E})-3-(3,4-dihydroxy-5-methoxy-phenyl)prop-2-enal

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

Canonical_SMILES O=C/C=C/c1cc(O)c(c(c1)OC)O

InChI 1/C10H10O4/c1-14-9-6-7(3-2-4-11)5-8(12)10(9)13/h2-6,12-13H,1H3

InChI_3D 1S/C10H10O4/c1-14-9-6-7(3-2-4-11)5-8(12)10(9)13/h2-6,12-13H,1H3/b3-2+

AuxInfo 1/0/N:10,8,7,9,1,2,3,4,5,6,11,12,13,14/rA:24nCCCCCCCCCCOOOOHHHHHHHHHH/rB:;d1s2;s1;d2;d4s5;s3;w7;s8;;d9;s4;s6;s5s10;s1;s2;s7;s8;s9;s10;s10;s10;s12;s13;/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;.866,-2.5,0;1.7379,3.0001,0;0,-3,0;-1.735,2.0001,0;0,3.0104,0;1.735,2.0001,0;-1.3001,.2469,0;1.3001,.2469,0;-.433,-1.25,0;1.299,-1.25,0;1.299,-2.75,0;1.2379,3.0016,0;1.7394,3.5001,0;2.2379,2.9987,0;-2.1673,1.7489,0;-.433,3.2604,0;

Duplicates ChEBI31134

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031000-0000031249/ChEBI31134.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031000-0000031249/ChEBI31134.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031000-0000031249/ChEBI31134.sdf

Formula	C₁₀H₁₀O₄
MW	194.19
InChIKey	IEHPLRVWOHZKCS-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	24
Number_Heavy_Atoms	14
Number_Rings	1
Number_Bonds	24
Rotat_Bonds	5
Unbranched_Chain	4
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	0.9
logP	1.3185
PSA	66.76
MR	52.078
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-110.0828
PM7_Total_Energy_ev	-2542.94778
PM7_Electronic_Energy_ev	-13303.34853
PM7_Dipole_Debye	2.65232
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.891
PM7_LUMO_Energy_ev	-1.044
PM7_COSMO_Area_square_ang	223.95
PM7_COSMO_Volue_cubic_ang	225.48
PM7_Electron_Affinity_ev	1.044
PM7_Ionization_Energy_ev	8.891
PM7_Energy_Gap_ev	7.847
PM7_Global_Hardness_ev	3.9235
PM7_Global_Softness_ev	0.2548744743213967
PM7_Chemical_Potential_ev	-4.9675
PM7_Electronigativity_ev	4.9675
PM7_Back_Donation_Energy_ev	-0.980875
PM7_Electrophilicity_ev	3.144648432521983
OPENEYE_Name	(~{E})-3-(3,4-dihydroxy-5-methoxy-phenyl)prop-2-enal
SMILES	c1c(cc(c(c1O)O)OC)C=CC=O
Canonical_SMILES	O=C/C=C/c1cc(O)c(c(c1)OC)O
InChI	1/C10H10O4/c1-14-9-6-7(3-2-4-11)5-8(12)10(9)13/h2-6,12-13H,1H3
InChI_3D	1S/C10H10O4/c1-14-9-6-7(3-2-4-11)5-8(12)10(9)13/h2-6,12-13H,1H3/b3-2+
AuxInfo	1/0/N:10,8,7,9,1,2,3,4,5,6,11,12,13,14/rA:24nCCCCCCCCCCOOOOHHHHHHHHHH/rB:;d1s2;s1;d2;d4s5;s3;w7;s8;;d9;s4;s6;s5s10;s1;s2;s7;s8;s9;s10;s10;s10;s12;s13;/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;.866,-2.5,0;1.7379,3.0001,0;0,-3,0;-1.735,2.0001,0;0,3.0104,0;1.735,2.0001,0;-1.3001,.2469,0;1.3001,.2469,0;-.433,-1.25,0;1.299,-1.25,0;1.299,-2.75,0;1.2379,3.0016,0;1.7394,3.5001,0;2.2379,2.9987,0;-2.1673,1.7489,0;-.433,3.2604,0;
Duplicates	ChEBI31134
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031000-0000031249/ChEBI31134.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031000-0000031249/ChEBI31134.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031000-0000031249/ChEBI31134.sdf