CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI187439 (101861)

Formula C₁₇H₁₄O₅

MW 298.29

InChIKey BEHXEFBQMCUZNX-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 7

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 5

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 2.22

logP 2.815

PSA 83.83

MR 82.174

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -125.5847

PM7_Total_Energy_ev -3752.01844

PM7_Electronic_Energy_ev -24469.93655

PM7_Dipole_Debye 4.71986

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.307

PM7_LUMO_Energy_ev -0.961

PM7_COSMO_Area_square_ang 322.54

PM7_COSMO_Volue_cubic_ang 347.18

PM7_Electron_Affinity_ev 0.961

PM7_Ionization_Energy_ev 9.307

PM7_Energy_Gap_ev 8.346

PM7_Global_Hardness_ev 4.173

PM7_Global_Softness_ev 0.23963575365444525

PM7_Chemical_Potential_ev -5.134

PM7_Electronigativity_ev 5.134

PM7_Back_Donation_Energy_ev -1.04325

PM7_Electrophilicity_ev 3.1581543254253535

OPENEYE_Name 2-hydroxy-5-[(~{E})-3-(4-hydroxyphenyl)prop-2-enoyl]-4-methoxy-benzaldehyde

SMILES c1cc(ccc1C=CC(=O)c2cc(c(cc2OC)O)C=O)O

Canonical_SMILES COc1cc(O)c(cc1C(=O)/C=C/c1ccc(cc1)O)C=O

InChI 1/C17H14O5/c1-22-17-9-16(21)12(10-18)8-14(17)15(20)7-4-11-2-5-13(19)6-3-11/h2-10,19,21H,1H3

InChI_3D 1S/C17H14O5/c1-22-17-9-16(21)12(10-18)8-14(17)15(20)7-4-11-2-5-13(19)6-3-11/h2-10,19,21H,1H3/b7-4+

AuxInfo 1/0/N:17,1,2,13,3,4,15,5,6,14,7,8,10,9,16,11,12,18,20,19,21,22/E:(2,3)(5,6)/rA:36nCCCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHH/rB:;d1;s2;;;s1d2;d5;s5;s3d4;d6s8;s6d9;s7;s8;w13;s9s15;;d14;d16;s10;s11;s12s17;s1;s2;s3;s4;s5;s6;s13;s14;s15;s17;s17;s17;s20;s21;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-2.6011,-2.4948,0;-2.604,-4.5,0;;-3.4672,-2.9948,0;-1.7321,-3,0;0,2.0104,0;-3.473,-3.9948,0;-1.7291,-4.0051,0;0,-1,0;-4.3317,-2.4923,0;-.866,-1.5,0;-.866,-2.5,0;-.8675,-5.5077,0;-4.3288,-1.4923,0;0,-3,0;0,3.0104,0;-4.3412,-4.491,0;-.8645,-4.5077,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-2.6003,-1.9948,0;-2.6069,-5,0;.433,-1.25,0;-4.7655,-2.741,0;-1.299,-1.25,0;-.3675,-5.5092,0;-.869,-6.0077,0;-1.3675,-5.5062,0;-.433,3.2604,0;-4.3434,-4.991,0;

Duplicates ChEBI187439

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187250-0000187499/ChEBI187439.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187250-0000187499/ChEBI187439.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187250-0000187499/ChEBI187439.sdf

Formula	C₁₇H₁₄O₅
MW	298.29
InChIKey	BEHXEFBQMCUZNX-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	7
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	5
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	2.22
logP	2.815
PSA	83.83
MR	82.174
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-125.5847
PM7_Total_Energy_ev	-3752.01844
PM7_Electronic_Energy_ev	-24469.93655
PM7_Dipole_Debye	4.71986
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.307
PM7_LUMO_Energy_ev	-0.961
PM7_COSMO_Area_square_ang	322.54
PM7_COSMO_Volue_cubic_ang	347.18
PM7_Electron_Affinity_ev	0.961
PM7_Ionization_Energy_ev	9.307
PM7_Energy_Gap_ev	8.346
PM7_Global_Hardness_ev	4.173
PM7_Global_Softness_ev	0.23963575365444525
PM7_Chemical_Potential_ev	-5.134
PM7_Electronigativity_ev	5.134
PM7_Back_Donation_Energy_ev	-1.04325
PM7_Electrophilicity_ev	3.1581543254253535
OPENEYE_Name	2-hydroxy-5-[(~{E})-3-(4-hydroxyphenyl)prop-2-enoyl]-4-methoxy-benzaldehyde
SMILES	c1cc(ccc1C=CC(=O)c2cc(c(cc2OC)O)C=O)O
Canonical_SMILES	COc1cc(O)c(cc1C(=O)/C=C/c1ccc(cc1)O)C=O
InChI	1/C17H14O5/c1-22-17-9-16(21)12(10-18)8-14(17)15(20)7-4-11-2-5-13(19)6-3-11/h2-10,19,21H,1H3
InChI_3D	1S/C17H14O5/c1-22-17-9-16(21)12(10-18)8-14(17)15(20)7-4-11-2-5-13(19)6-3-11/h2-10,19,21H,1H3/b7-4+
AuxInfo	1/0/N:17,1,2,13,3,4,15,5,6,14,7,8,10,9,16,11,12,18,20,19,21,22/E:(2,3)(5,6)/rA:36nCCCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHH/rB:;d1;s2;;;s1d2;d5;s5;s3d4;d6s8;s6d9;s7;s8;w13;s9s15;;d14;d16;s10;s11;s12s17;s1;s2;s3;s4;s5;s6;s13;s14;s15;s17;s17;s17;s20;s21;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-2.6011,-2.4948,0;-2.604,-4.5,0;;-3.4672,-2.9948,0;-1.7321,-3,0;0,2.0104,0;-3.473,-3.9948,0;-1.7291,-4.0051,0;0,-1,0;-4.3317,-2.4923,0;-.866,-1.5,0;-.866,-2.5,0;-.8675,-5.5077,0;-4.3288,-1.4923,0;0,-3,0;0,3.0104,0;-4.3412,-4.491,0;-.8645,-4.5077,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-2.6003,-1.9948,0;-2.6069,-5,0;.433,-1.25,0;-4.7655,-2.741,0;-1.299,-1.25,0;-.3675,-5.5092,0;-.869,-6.0077,0;-1.3675,-5.5062,0;-.433,3.2604,0;-4.3434,-4.991,0;
Duplicates	ChEBI187439
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187250-0000187499/ChEBI187439.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187250-0000187499/ChEBI187439.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187250-0000187499/ChEBI187439.sdf