CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI27949 (7934)

Formula C₁₁H₁₂O₄

MW 208.21

InChIKey CDICDSOGTRCHMG-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 27

Number_Heavy_Atoms 15

Number_Rings 1

Number_Bonds 27

Rotat_Bonds 5

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 4

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 1.64

logP 1.6215

PSA 55.76

MR 56.547

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -106.61235

PM7_Total_Energy_ev -2692.52301

PM7_Electronic_Energy_ev -14996.46455

PM7_Dipole_Debye 3.19832

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.85

PM7_LUMO_Energy_ev -0.952

PM7_COSMO_Area_square_ang 241.02

PM7_COSMO_Volue_cubic_ang 245.93

PM7_Electron_Affinity_ev 0.952

PM7_Ionization_Energy_ev 8.85

PM7_Energy_Gap_ev 7.898

PM7_Global_Hardness_ev 3.949

PM7_Global_Softness_ev 0.2532286654849329

PM7_Chemical_Potential_ev -4.901

PM7_Electronigativity_ev 4.901

PM7_Back_Donation_Energy_ev -0.98725

PM7_Electrophilicity_ev 3.0412510762218283

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

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

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

InChI 1/C11H12O4/c1-14-9-6-8(4-3-5-12)7-10(15-2)11(9)13/h3-7,13H,1-2H3

InChI_3D 1S/C11H12O4/c1-14-9-6-8(4-3-5-12)7-10(15-2)11(9)13/h3-7,13H,1-2H3/b4-3+

AuxInfo 1/0/N:10,11,8,7,9,1,2,3,4,5,6,12,13,14,15/E:(1,2)(6,7)(9,10)(14,15)/rA:27nCCCCCCCCCCCOOOOHHHHHHHHHHHH/rB:;d1s2;s1;d2;d4s5;s3;w7;s8;;;d9;s6;s4s10;s5s11;s1;s2;s7;s8;s9;s10;s10;s10;s11;s11;s11;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;-2.3886,3.3732,0;1.7379,3.0001,0;0,-3,0;0,3.0104,0;-2.3856,2.3732,0;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;-1.8886,3.3747,0;-2.8886,3.3717,0;-2.39,3.8732,0;1.2379,3.0016,0;1.7394,3.5001,0;2.2379,2.9987,0;-.433,3.2604,0;

Duplicates ChEBI27949

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027750-0000027999/ChEBI27949.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027750-0000027999/ChEBI27949.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027750-0000027999/ChEBI27949.sdf

Formula	C₁₁H₁₂O₄
MW	208.21
InChIKey	CDICDSOGTRCHMG-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	27
Number_Heavy_Atoms	15
Number_Rings	1
Number_Bonds	27
Rotat_Bonds	5
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	4
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	1.64
logP	1.6215
PSA	55.76
MR	56.547
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-106.61235
PM7_Total_Energy_ev	-2692.52301
PM7_Electronic_Energy_ev	-14996.46455
PM7_Dipole_Debye	3.19832
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.85
PM7_LUMO_Energy_ev	-0.952
PM7_COSMO_Area_square_ang	241.02
PM7_COSMO_Volue_cubic_ang	245.93
PM7_Electron_Affinity_ev	0.952
PM7_Ionization_Energy_ev	8.85
PM7_Energy_Gap_ev	7.898
PM7_Global_Hardness_ev	3.949
PM7_Global_Softness_ev	0.2532286654849329
PM7_Chemical_Potential_ev	-4.901
PM7_Electronigativity_ev	4.901
PM7_Back_Donation_Energy_ev	-0.98725
PM7_Electrophilicity_ev	3.0412510762218283
OPENEYE_Name	(~{E})-3-(4-hydroxy-3,5-dimethoxy-phenyl)prop-2-enal
SMILES	c1c(cc(c(c1OC)O)OC)C=CC=O
Canonical_SMILES	COc1cc(/C=C/C=O)cc(c1O)OC
InChI	1/C11H12O4/c1-14-9-6-8(4-3-5-12)7-10(15-2)11(9)13/h3-7,13H,1-2H3
InChI_3D	1S/C11H12O4/c1-14-9-6-8(4-3-5-12)7-10(15-2)11(9)13/h3-7,13H,1-2H3/b4-3+
AuxInfo	1/0/N:10,11,8,7,9,1,2,3,4,5,6,12,13,14,15/E:(1,2)(6,7)(9,10)(14,15)/rA:27nCCCCCCCCCCCOOOOHHHHHHHHHHHH/rB:;d1s2;s1;d2;d4s5;s3;w7;s8;;;d9;s6;s4s10;s5s11;s1;s2;s7;s8;s9;s10;s10;s10;s11;s11;s11;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;-2.3886,3.3732,0;1.7379,3.0001,0;0,-3,0;0,3.0104,0;-2.3856,2.3732,0;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;-1.8886,3.3747,0;-2.8886,3.3717,0;-2.39,3.8732,0;1.2379,3.0016,0;1.7394,3.5001,0;2.2379,2.9987,0;-.433,3.2604,0;
Duplicates	ChEBI27949
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027750-0000027999/ChEBI27949.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027750-0000027999/ChEBI27949.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027750-0000027999/ChEBI27949.sdf