CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI34544 (11048)

Formula C₁₉H₁₄O₃

MW 290.32

InChIKey FYEHYMARPSSOBO-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 36

Number_Heavy_Atoms 22

Number_Rings 3

Number_Bonds 38

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 3

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 3.13

logP 3.5948

PSA 57.53

MR 86.239

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -30.95224

PM7_Total_Energy_ev -3407.01622

PM7_Electronic_Energy_ev -23493.28275

PM7_Dipole_Debye 5.44378

PM7_Point_Group C2

PM7_HOMO_Energy_ev -9.386

PM7_LUMO_Energy_ev -1.395

PM7_COSMO_Area_square_ang 309.92

PM7_COSMO_Volue_cubic_ang 350.13

PM7_Electron_Affinity_ev 1.395

PM7_Ionization_Energy_ev 9.386

PM7_Energy_Gap_ev 7.991

PM7_Global_Hardness_ev 3.9955

PM7_Global_Softness_ev 0.25028156676260793

PM7_Chemical_Potential_ev -5.3905

PM7_Electronigativity_ev 5.3905

PM7_Back_Donation_Energy_ev -0.998875

PM7_Electrophilicity_ev 3.636277092979602

OPENEYE_Name 4-[bis(4-hydroxyphenyl)methylene]cyclohexa-2,5-dien-1-one

SMILES c1cc(ccc1C(=C2C=CC(=O)C=C2)c3ccc(cc3)O)O

Canonical_SMILES O=C1C=CC(=C(c2ccc(cc2)O)c2ccc(cc2)O)C=C1

InChI 1/C19H14O3/c20-16-7-1-13(2-8-16)19(14-3-9-17(21)10-4-14)15-5-11-18(22)12-6-15/h1-12,20-21H

InChI_3D 1S/C19H14O3/c20-16-7-1-13(2-8-16)19(14-3-9-17(21)10-4-14)15-5-11-18(22)12-6-15/h1-12,20-21H

AuxInfo 1/0/N:1,2,3,4,13,14,5,6,7,8,15,16,9,10,17,11,12,18,19,21,22,20/E:(1,2,3,4)(5,6)(7,8,9,10)(11,12)(13,14)(16,17)(20,21)/rA:36nCCCCCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHH/rB:;;;d1;s2;d3;s4;s1d2;s3d4;s5d6;s7d8;;;d13;d14;s13s14;s15s16;s9s10d17;d18;s11;s12;s1;s2;s3;s4;s5;s6;s7;s8;s13;s14;s15;s16;s21;s22;/rC:-.8675,.4975,0;.8675,.4975,0;2.3801,-2.1225,0;1.5126,-3.625,0;-.8675,1.5027,0;.8675,1.5027,0;3.2507,-2.6251,0;2.3832,-4.1276,0;;1.5155,-2.625,0;0,2.0104,0;3.2566,-3.6302,0;-.8631,-3.25,0;-1.7306,-1.7475,0;-1.7337,-3.7526,0;-2.6012,-2.2501,0;-.866,-2.25,0;-2.6071,-3.2552,0;0,-1.75,0;-3.4731,-3.7552,0;0,3.0104,0;4.1226,-4.1302,0;-1.3001,.2469,0;1.3001,.2469,0;2.3794,-1.6225,0;1.0793,-3.8744,0;-1.3012,1.7514,0;1.3012,1.7514,0;3.6829,-2.3738,0;2.3817,-4.6276,0;-.4297,-3.4994,0;-1.7299,-1.2475,0;-1.7322,-4.2526,0;-3.0334,-1.9988,0;-.433,3.2604,0;4.5556,-3.8802,0;

Duplicates ChEBI34544

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034500-0000034749/ChEBI34544.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034500-0000034749/ChEBI34544.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034500-0000034749/ChEBI34544.sdf

Formula	C₁₉H₁₄O₃
MW	290.32
InChIKey	FYEHYMARPSSOBO-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	36
Number_Heavy_Atoms	22
Number_Rings	3
Number_Bonds	38
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	3
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	3.13
logP	3.5948
PSA	57.53
MR	86.239
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-30.95224
PM7_Total_Energy_ev	-3407.01622
PM7_Electronic_Energy_ev	-23493.28275
PM7_Dipole_Debye	5.44378
PM7_Point_Group	C2
PM7_HOMO_Energy_ev	-9.386
PM7_LUMO_Energy_ev	-1.395
PM7_COSMO_Area_square_ang	309.92
PM7_COSMO_Volue_cubic_ang	350.13
PM7_Electron_Affinity_ev	1.395
PM7_Ionization_Energy_ev	9.386
PM7_Energy_Gap_ev	7.991
PM7_Global_Hardness_ev	3.9955
PM7_Global_Softness_ev	0.25028156676260793
PM7_Chemical_Potential_ev	-5.3905
PM7_Electronigativity_ev	5.3905
PM7_Back_Donation_Energy_ev	-0.998875
PM7_Electrophilicity_ev	3.636277092979602
OPENEYE_Name	4-[bis(4-hydroxyphenyl)methylene]cyclohexa-2,5-dien-1-one
SMILES	c1cc(ccc1C(=C2C=CC(=O)C=C2)c3ccc(cc3)O)O
Canonical_SMILES	O=C1C=CC(=C(c2ccc(cc2)O)c2ccc(cc2)O)C=C1
InChI	1/C19H14O3/c20-16-7-1-13(2-8-16)19(14-3-9-17(21)10-4-14)15-5-11-18(22)12-6-15/h1-12,20-21H
InChI_3D	1S/C19H14O3/c20-16-7-1-13(2-8-16)19(14-3-9-17(21)10-4-14)15-5-11-18(22)12-6-15/h1-12,20-21H
AuxInfo	1/0/N:1,2,3,4,13,14,5,6,7,8,15,16,9,10,17,11,12,18,19,21,22,20/E:(1,2,3,4)(5,6)(7,8,9,10)(11,12)(13,14)(16,17)(20,21)/rA:36nCCCCCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHH/rB:;;;d1;s2;d3;s4;s1d2;s3d4;s5d6;s7d8;;;d13;d14;s13s14;s15s16;s9s10d17;d18;s11;s12;s1;s2;s3;s4;s5;s6;s7;s8;s13;s14;s15;s16;s21;s22;/rC:-.8675,.4975,0;.8675,.4975,0;2.3801,-2.1225,0;1.5126,-3.625,0;-.8675,1.5027,0;.8675,1.5027,0;3.2507,-2.6251,0;2.3832,-4.1276,0;;1.5155,-2.625,0;0,2.0104,0;3.2566,-3.6302,0;-.8631,-3.25,0;-1.7306,-1.7475,0;-1.7337,-3.7526,0;-2.6012,-2.2501,0;-.866,-2.25,0;-2.6071,-3.2552,0;0,-1.75,0;-3.4731,-3.7552,0;0,3.0104,0;4.1226,-4.1302,0;-1.3001,.2469,0;1.3001,.2469,0;2.3794,-1.6225,0;1.0793,-3.8744,0;-1.3012,1.7514,0;1.3012,1.7514,0;3.6829,-2.3738,0;2.3817,-4.6276,0;-.4297,-3.4994,0;-1.7299,-1.2475,0;-1.7322,-4.2526,0;-3.0334,-1.9988,0;-.433,3.2604,0;4.5556,-3.8802,0;
Duplicates	ChEBI34544
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034500-0000034749/ChEBI34544.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034500-0000034749/ChEBI34544.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034500-0000034749/ChEBI34544.sdf