CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI48541 (14044)

Formula C₁₀H₁₀O₃

MW 178.19

InChIKey AFDXODALSZRGIH-WXRBYKJCNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 23

Number_Heavy_Atoms 13

Number_Rings 1

Number_Bonds 23

Rotat_Bonds 4

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 3

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 1.57

logP 1.793

PSA 46.53

MR 49.6038

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -89.96686

PM7_Total_Energy_ev -2248.61264

PM7_Electronic_Energy_ev -11289.82826

PM7_Dipole_Debye 3.70529

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.192

PM7_LUMO_Energy_ev -0.78

PM7_COSMO_Area_square_ang 216.34

PM7_COSMO_Volue_cubic_ang 215.4

PM7_Electron_Affinity_ev 0.78

PM7_Ionization_Energy_ev 9.192

PM7_Energy_Gap_ev 8.412

PM7_Global_Hardness_ev 4.206

PM7_Global_Softness_ev 0.23775558725630053

PM7_Chemical_Potential_ev -4.986

PM7_Electronigativity_ev 4.986

PM7_Back_Donation_Energy_ev -1.0515

PM7_Electrophilicity_ev 2.9553252496433666

OPENEYE_Name (~{E})-3-(4-methoxyphenyl)prop-2-enoic acid

SMILES c1cc(ccc1C=CC(=O)O)OC

Canonical_SMILES COc1ccc(cc1)/C=C/C(=O)O

InChI 1/C10H10O3/c1-13-9-5-2-8(3-6-9)4-7-10(11)12/h2-7H,1H3,(H,11,12)/f/h11H

InChI_3D 1S/C10H10O3/c1-13-9-5-2-8(3-6-9)4-7-10(11)12/h2-7H,1H3,(H,11,12)/b7-4+

AuxInfo 1/1/N:10,1,2,7,3,4,8,5,6,9,11,12,13/E:(2,3)(5,6)(11,12)/F:10,1,2,7,3,4,8,5,6,9,12,11,13/E:(2,3)(5,6)/rA:23nCCCCCCCCCCOOOHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;s5;w7;s8;;d9;s9;s6s10;s1;s2;s3;s4;s7;s8;s10;s10;s10;s12;/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;-.866,3.5104,0;0,-3,0;1.7321,-3,0;0,3.0104,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-.433,-1.25,0;1.299,-1.25,0;-1.116,3.0774,0;-.616,3.9434,0;-1.299,3.7604,0;1.7321,-3.5,0;

Duplicates ChEBI48541;ChEBI143736

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000048500-0000048749/ChEBI48541.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000048500-0000048749/ChEBI48541.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000048500-0000048749/ChEBI48541.sdf

Formula	C₁₀H₁₀O₃
MW	178.19
InChIKey	AFDXODALSZRGIH-WXRBYKJCNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	23
Number_Heavy_Atoms	13
Number_Rings	1
Number_Bonds	23
Rotat_Bonds	4
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	3
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	1.57
logP	1.793
PSA	46.53
MR	49.6038
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-89.96686
PM7_Total_Energy_ev	-2248.61264
PM7_Electronic_Energy_ev	-11289.82826
PM7_Dipole_Debye	3.70529
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.192
PM7_LUMO_Energy_ev	-0.78
PM7_COSMO_Area_square_ang	216.34
PM7_COSMO_Volue_cubic_ang	215.4
PM7_Electron_Affinity_ev	0.78
PM7_Ionization_Energy_ev	9.192
PM7_Energy_Gap_ev	8.412
PM7_Global_Hardness_ev	4.206
PM7_Global_Softness_ev	0.23775558725630053
PM7_Chemical_Potential_ev	-4.986
PM7_Electronigativity_ev	4.986
PM7_Back_Donation_Energy_ev	-1.0515
PM7_Electrophilicity_ev	2.9553252496433666
OPENEYE_Name	(~{E})-3-(4-methoxyphenyl)prop-2-enoic acid
SMILES	c1cc(ccc1C=CC(=O)O)OC
Canonical_SMILES	COc1ccc(cc1)/C=C/C(=O)O
InChI	1/C10H10O3/c1-13-9-5-2-8(3-6-9)4-7-10(11)12/h2-7H,1H3,(H,11,12)/f/h11H
InChI_3D	1S/C10H10O3/c1-13-9-5-2-8(3-6-9)4-7-10(11)12/h2-7H,1H3,(H,11,12)/b7-4+
AuxInfo	1/1/N:10,1,2,7,3,4,8,5,6,9,11,12,13/E:(2,3)(5,6)(11,12)/F:10,1,2,7,3,4,8,5,6,9,12,11,13/E:(2,3)(5,6)/rA:23nCCCCCCCCCCOOOHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;s5;w7;s8;;d9;s9;s6s10;s1;s2;s3;s4;s7;s8;s10;s10;s10;s12;/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;-.866,3.5104,0;0,-3,0;1.7321,-3,0;0,3.0104,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-.433,-1.25,0;1.299,-1.25,0;-1.116,3.0774,0;-.616,3.9434,0;-1.299,3.7604,0;1.7321,-3.5,0;
Duplicates	ChEBI48541;ChEBI143736
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000048500-0000048749/ChEBI48541.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000048500-0000048749/ChEBI48541.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000048500-0000048749/ChEBI48541.sdf