CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI188797 (103085)

Formula C₁₈H₁₄O₄

MW 294.31

InChIKey HVBNYTAAHLESOR-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 36

Number_Heavy_Atoms 22

Number_Rings 2

Number_Bonds 37

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 4

HB_Donor 0

HB_Acceptor 2

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 4.18

logP 2.6596

PSA 52.6

MR 81.423

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -62.28259

PM7_Total_Energy_ev -3579.44892

PM7_Electronic_Energy_ev -22103.48735

PM7_Dipole_Debye 3.42989

PM7_Point_Group C2v

PM7_HOMO_Energy_ev -9.512

PM7_LUMO_Energy_ev -1.353

PM7_COSMO_Area_square_ang 337.84

PM7_COSMO_Volue_cubic_ang 348.59

PM7_Electron_Affinity_ev 1.353

PM7_Ionization_Energy_ev 9.512

PM7_Energy_Gap_ev 8.159

PM7_Global_Hardness_ev 4.0795

PM7_Global_Softness_ev 0.24512807942149772

PM7_Chemical_Potential_ev -5.4325

PM7_Electronigativity_ev 5.4325

PM7_Back_Donation_Energy_ev -1.019875

PM7_Electrophilicity_ev 3.6171168341708544

OPENEYE_Name methyl 4-[2-(4-methoxycarbonylphenyl)ethynyl]benzoate

SMILES C(#Cc1ccc(cc1)C(=O)OC)c2ccc(cc2)C(=O)OC

Canonical_SMILES COC(=O)c1ccc(cc1)C#Cc1ccc(cc1)C(=O)OC

InChI 1/C18H14O4/c1-21-17(19)15-9-5-13(6-10-15)3-4-14-7-11-16(12-8-14)18(20)22-2/h5-12H,1-2H3

InChI_3D 1S/C18H14O4/c1-21-17(19)15-9-5-13(6-10-15)3-4-14-7-11-16(12-8-14)18(20)22-2/h5-12H,1-2H3

AuxInfo 1/0/N:17,18,1,2,3,4,5,6,7,8,9,10,11,12,13,14,15,16,19,20,21,22/E:(1,2)(3,4)(5,6,7,8)(9,10,11,12)(13,14)(15,16)(17,18)(19,20)(21,22)/rA:36nCCCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHH/rB:t1;;;;;d3;s4;d5;s6;s1s3d4;s2s5d6;s7d8;s9d10;s13;s14;;;d15;d16;s15s17;s16s18;s3;s4;s5;s6;s7;s8;s9;s10;s17;s17;s17;s18;s18;s18;/rC:0,-1,0;0,-2,0;-.8675,.4975,0;.8675,.4975,0;-.8675,-3.4975,0;.8675,-3.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-.8675,-4.5027,0;.8675,-4.5027,0;;0,-3,0;0,2.0104,0;0,-5.0104,0;0,3.0104,0;0,-6.0104,0;-.866,4.5104,0;-.866,-7.5104,0;.866,3.5104,0;.866,-6.5104,0;-.866,3.5104,0;-.866,-6.5104,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3001,-3.2469,0;1.3002,-3.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-1.3012,-4.7514,0;1.3012,-4.7514,0;-.366,4.5104,0;-1.366,4.5104,0;-.866,5.0104,0;-1.366,-7.5104,0;-.366,-7.5104,0;-.866,-8.0104,0;

Duplicates ChEBI188797

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188750-0000188999/ChEBI188797.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188750-0000188999/ChEBI188797.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188750-0000188999/ChEBI188797.sdf

Formula	C₁₈H₁₄O₄
MW	294.31
InChIKey	HVBNYTAAHLESOR-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	36
Number_Heavy_Atoms	22
Number_Rings	2
Number_Bonds	37
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	4
HB_Donor	0
HB_Acceptor	2
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	4.18
logP	2.6596
PSA	52.6
MR	81.423
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-62.28259
PM7_Total_Energy_ev	-3579.44892
PM7_Electronic_Energy_ev	-22103.48735
PM7_Dipole_Debye	3.42989
PM7_Point_Group	C2v
PM7_HOMO_Energy_ev	-9.512
PM7_LUMO_Energy_ev	-1.353
PM7_COSMO_Area_square_ang	337.84
PM7_COSMO_Volue_cubic_ang	348.59
PM7_Electron_Affinity_ev	1.353
PM7_Ionization_Energy_ev	9.512
PM7_Energy_Gap_ev	8.159
PM7_Global_Hardness_ev	4.0795
PM7_Global_Softness_ev	0.24512807942149772
PM7_Chemical_Potential_ev	-5.4325
PM7_Electronigativity_ev	5.4325
PM7_Back_Donation_Energy_ev	-1.019875
PM7_Electrophilicity_ev	3.6171168341708544
OPENEYE_Name	methyl 4-[2-(4-methoxycarbonylphenyl)ethynyl]benzoate
SMILES	C(#Cc1ccc(cc1)C(=O)OC)c2ccc(cc2)C(=O)OC
Canonical_SMILES	COC(=O)c1ccc(cc1)C#Cc1ccc(cc1)C(=O)OC
InChI	1/C18H14O4/c1-21-17(19)15-9-5-13(6-10-15)3-4-14-7-11-16(12-8-14)18(20)22-2/h5-12H,1-2H3
InChI_3D	1S/C18H14O4/c1-21-17(19)15-9-5-13(6-10-15)3-4-14-7-11-16(12-8-14)18(20)22-2/h5-12H,1-2H3
AuxInfo	1/0/N:17,18,1,2,3,4,5,6,7,8,9,10,11,12,13,14,15,16,19,20,21,22/E:(1,2)(3,4)(5,6,7,8)(9,10,11,12)(13,14)(15,16)(17,18)(19,20)(21,22)/rA:36nCCCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHH/rB:t1;;;;;d3;s4;d5;s6;s1s3d4;s2s5d6;s7d8;s9d10;s13;s14;;;d15;d16;s15s17;s16s18;s3;s4;s5;s6;s7;s8;s9;s10;s17;s17;s17;s18;s18;s18;/rC:0,-1,0;0,-2,0;-.8675,.4975,0;.8675,.4975,0;-.8675,-3.4975,0;.8675,-3.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-.8675,-4.5027,0;.8675,-4.5027,0;;0,-3,0;0,2.0104,0;0,-5.0104,0;0,3.0104,0;0,-6.0104,0;-.866,4.5104,0;-.866,-7.5104,0;.866,3.5104,0;.866,-6.5104,0;-.866,3.5104,0;-.866,-6.5104,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3001,-3.2469,0;1.3002,-3.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-1.3012,-4.7514,0;1.3012,-4.7514,0;-.366,4.5104,0;-1.366,4.5104,0;-.866,5.0104,0;-1.366,-7.5104,0;-.366,-7.5104,0;-.866,-8.0104,0;
Duplicates	ChEBI188797
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188750-0000188999/ChEBI188797.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188750-0000188999/ChEBI188797.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188750-0000188999/ChEBI188797.sdf