CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI193733 (107045)

Formula C₁₀H₁₂O₃

MW 180.2

InChIKey AXOQWZZWADHOPF-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 25

Number_Heavy_Atoms 13

Number_Rings 1

Number_Bonds 25

Rotat_Bonds 5

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 3

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 0.85

logP 1.4063

PSA 49.69

MR 51.0168

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -90.77984

PM7_Total_Energy_ev -2275.28993

PM7_Electronic_Energy_ev -11923.79399

PM7_Dipole_Debye 1.39546

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.724

PM7_LUMO_Energy_ev -0.1

PM7_COSMO_Area_square_ang 220.84

PM7_COSMO_Volue_cubic_ang 219.44

PM7_Electron_Affinity_ev 0.1

PM7_Ionization_Energy_ev 8.724

PM7_Energy_Gap_ev 8.624

PM7_Global_Hardness_ev 4.312

PM7_Global_Softness_ev 0.23191094619666047

PM7_Chemical_Potential_ev -4.412

PM7_Electronigativity_ev 4.412

PM7_Back_Donation_Energy_ev -1.078

PM7_Electrophilicity_ev 2.2571595547309835

OPENEYE_Name 2-[(~{E})-3-hydroxyprop-1-enyl]-5-methoxy-phenol

SMILES c1cc(cc(c1C=CCO)O)OC

Canonical_SMILES OC/C=C/c1ccc(cc1O)OC

InChI 1/C10H12O3/c1-13-9-5-4-8(3-2-6-11)10(12)7-9/h2-5,7,11-12H,6H2,1H3

InChI_3D 1S/C10H12O3/c1-13-9-5-4-8(3-2-6-11)10(12)7-9/h2-5,7,11-12H,6H2,1H3/b3-2+

AuxInfo 1/0/N:9,8,7,1,2,10,3,4,5,6,12,11,13/rA:25nCCCCCCCCCCOOOHHHHHHHHHHHH/rB:d1;;s1;s2d3;s3d4;s4;w7;;s8;s6;s10;s5s9;s1;s2;s3;s7;s8;s9;s9;s9;s10;s10;s11;s12;/rC:-.8675,.4975,0;;.8675,1.5027,0;-.8675,1.5027,0;.8675,.4975,0;0,2.0104,0;-1.735,2.0001,0;-2.5995,1.4976,0;1.7313,-1.0038,0;-3.467,1.995,0;0,3.0104,0;-4.3345,2.4925,0;1.7328,-.0038,0;-1.3001,.2469,0;0,-.5,0;1.3012,1.7514,0;-1.7365,2.5001,0;-2.5981,.9976,0;2.2313,-1.0045,0;1.2313,-1.003,0;1.7306,-1.5038,0;-3.7158,1.5613,0;-3.2183,2.4288,0;-.433,3.2604,0;-4.7668,2.2412,0;

Duplicates ChEBI193733

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193500-0000193749/ChEBI193733.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193500-0000193749/ChEBI193733.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193500-0000193749/ChEBI193733.sdf

Formula	C₁₀H₁₂O₃
MW	180.2
InChIKey	AXOQWZZWADHOPF-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	25
Number_Heavy_Atoms	13
Number_Rings	1
Number_Bonds	25
Rotat_Bonds	5
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	3
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	0.85
logP	1.4063
PSA	49.69
MR	51.0168
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-90.77984
PM7_Total_Energy_ev	-2275.28993
PM7_Electronic_Energy_ev	-11923.79399
PM7_Dipole_Debye	1.39546
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.724
PM7_LUMO_Energy_ev	-0.1
PM7_COSMO_Area_square_ang	220.84
PM7_COSMO_Volue_cubic_ang	219.44
PM7_Electron_Affinity_ev	0.1
PM7_Ionization_Energy_ev	8.724
PM7_Energy_Gap_ev	8.624
PM7_Global_Hardness_ev	4.312
PM7_Global_Softness_ev	0.23191094619666047
PM7_Chemical_Potential_ev	-4.412
PM7_Electronigativity_ev	4.412
PM7_Back_Donation_Energy_ev	-1.078
PM7_Electrophilicity_ev	2.2571595547309835
OPENEYE_Name	2-[(~{E})-3-hydroxyprop-1-enyl]-5-methoxy-phenol
SMILES	c1cc(cc(c1C=CCO)O)OC
Canonical_SMILES	OC/C=C/c1ccc(cc1O)OC
InChI	1/C10H12O3/c1-13-9-5-4-8(3-2-6-11)10(12)7-9/h2-5,7,11-12H,6H2,1H3
InChI_3D	1S/C10H12O3/c1-13-9-5-4-8(3-2-6-11)10(12)7-9/h2-5,7,11-12H,6H2,1H3/b3-2+
AuxInfo	1/0/N:9,8,7,1,2,10,3,4,5,6,12,11,13/rA:25nCCCCCCCCCCOOOHHHHHHHHHHHH/rB:d1;;s1;s2d3;s3d4;s4;w7;;s8;s6;s10;s5s9;s1;s2;s3;s7;s8;s9;s9;s9;s10;s10;s11;s12;/rC:-.8675,.4975,0;;.8675,1.5027,0;-.8675,1.5027,0;.8675,.4975,0;0,2.0104,0;-1.735,2.0001,0;-2.5995,1.4976,0;1.7313,-1.0038,0;-3.467,1.995,0;0,3.0104,0;-4.3345,2.4925,0;1.7328,-.0038,0;-1.3001,.2469,0;0,-.5,0;1.3012,1.7514,0;-1.7365,2.5001,0;-2.5981,.9976,0;2.2313,-1.0045,0;1.2313,-1.003,0;1.7306,-1.5038,0;-3.7158,1.5613,0;-3.2183,2.4288,0;-.433,3.2604,0;-4.7668,2.2412,0;
Duplicates	ChEBI193733
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193500-0000193749/ChEBI193733.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193500-0000193749/ChEBI193733.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193500-0000193749/ChEBI193733.sdf