CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI182667 (97680)

Formula C₁₉H₂₀O₃

MW 296.37

InChIKey GIKJADRKBZHVCY-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 42

Number_Heavy_Atoms 22

Number_Rings 2

Number_Bonds 43

Rotat_Bonds 9

Unbranched_Chain 4

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 2.7

logP 3.7885

PSA 57.53

MR 88.509

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -82.01482

PM7_Total_Energy_ev -3489.31841

PM7_Electronic_Energy_ev -22965.31275

PM7_Dipole_Debye 3.43557

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.115

PM7_LUMO_Energy_ev -0.169

PM7_COSMO_Area_square_ang 353.27

PM7_COSMO_Volue_cubic_ang 378.02

PM7_Electron_Affinity_ev 0.169

PM7_Ionization_Energy_ev 9.115

PM7_Energy_Gap_ev 8.946

PM7_Global_Hardness_ev 4.473

PM7_Global_Softness_ev 0.22356360384529397

PM7_Chemical_Potential_ev -4.642

PM7_Electronigativity_ev 4.642

PM7_Back_Donation_Energy_ev -1.11825

PM7_Electrophilicity_ev 2.408692600044713

OPENEYE_Name (~{E})-1,7-bis(4-hydroxyphenyl)hept-4-en-3-one

SMILES c1cc(ccc1CCC=CC(=O)CCc2ccc(cc2)O)O

Canonical_SMILES O=C(CCc1ccc(cc1)O)/C=C/CCc1ccc(cc1)O

InChI 1/C19H20O3/c20-17(10-7-16-8-13-19(22)14-9-16)4-2-1-3-15-5-11-18(21)12-6-15/h2,4-6,8-9,11-14,21-22H,1,3,7,10H2

InChI_3D 1S/C19H20O3/c20-17(10-7-16-8-13-19(22)14-9-16)4-2-1-3-15-5-11-18(21)12-6-15/h2,4-6,8-9,11-14,21-22H,1,3,7,10H2/b4-2+

AuxInfo 1/0/N:18,14,16,13,1,2,17,3,4,19,5,6,7,8,9,10,15,11,12,20,21,22/E:(5,6)(8,9)(11,12)(13,14)/rA:42nCCCCCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHHHH/rB:;;;d1;s2;d3;s4;s1d2;s3d4;s5d6;s7d8;;w13;s13;s9;s10;s14s16;s15s17;d15;s11;s12;s1;s2;s3;s4;s5;s6;s7;s8;s13;s14;s16;s16;s17;s17;s18;s18;s19;s19;s21;s22;/rC:-.8675,.4975,0;.8675,.4975,0;-3.4612,-7,0;-4.3287,-5.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-4.3317,-7.5026,0;-5.1992,-6.0001,0;;-3.4641,-6,0;0,2.0104,0;-5.2052,-7.0052,0;-.866,-3.5,0;0,-3,0;-.866,-4.5,0;0,-1,0;-2.5981,-5.5,0;0,-2,0;-1.7321,-5,0;0,-5,0;0,3.0104,0;-6.0712,-7.5052,0;-1.3001,.2469,0;1.3001,.2469,0;-3.0278,-7.2494,0;-4.328,-4.9975,0;-1.3012,1.7514,0;1.3012,1.7514,0;-4.3303,-8.0026,0;-5.6315,-5.7488,0;-1.299,-3.25,0;.433,-3.25,0;.5,-1,0;-.5,-1,0;-2.8481,-5.067,0;-2.3481,-5.933,0;-.5,-2,0;.5,-2,0;-1.4821,-5.433,0;-1.9821,-4.567,0;-.433,3.2604,0;-6.0712,-8.0052,0;

Duplicates ChEBI182667

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182500-0000182749/ChEBI182667.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182500-0000182749/ChEBI182667.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182500-0000182749/ChEBI182667.sdf

Formula	C₁₉H₂₀O₃
MW	296.37
InChIKey	GIKJADRKBZHVCY-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	42
Number_Heavy_Atoms	22
Number_Rings	2
Number_Bonds	43
Rotat_Bonds	9
Unbranched_Chain	4
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	2.7
logP	3.7885
PSA	57.53
MR	88.509
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-82.01482
PM7_Total_Energy_ev	-3489.31841
PM7_Electronic_Energy_ev	-22965.31275
PM7_Dipole_Debye	3.43557
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.115
PM7_LUMO_Energy_ev	-0.169
PM7_COSMO_Area_square_ang	353.27
PM7_COSMO_Volue_cubic_ang	378.02
PM7_Electron_Affinity_ev	0.169
PM7_Ionization_Energy_ev	9.115
PM7_Energy_Gap_ev	8.946
PM7_Global_Hardness_ev	4.473
PM7_Global_Softness_ev	0.22356360384529397
PM7_Chemical_Potential_ev	-4.642
PM7_Electronigativity_ev	4.642
PM7_Back_Donation_Energy_ev	-1.11825
PM7_Electrophilicity_ev	2.408692600044713
OPENEYE_Name	(~{E})-1,7-bis(4-hydroxyphenyl)hept-4-en-3-one
SMILES	c1cc(ccc1CCC=CC(=O)CCc2ccc(cc2)O)O
Canonical_SMILES	O=C(CCc1ccc(cc1)O)/C=C/CCc1ccc(cc1)O
InChI	1/C19H20O3/c20-17(10-7-16-8-13-19(22)14-9-16)4-2-1-3-15-5-11-18(21)12-6-15/h2,4-6,8-9,11-14,21-22H,1,3,7,10H2
InChI_3D	1S/C19H20O3/c20-17(10-7-16-8-13-19(22)14-9-16)4-2-1-3-15-5-11-18(21)12-6-15/h2,4-6,8-9,11-14,21-22H,1,3,7,10H2/b4-2+
AuxInfo	1/0/N:18,14,16,13,1,2,17,3,4,19,5,6,7,8,9,10,15,11,12,20,21,22/E:(5,6)(8,9)(11,12)(13,14)/rA:42nCCCCCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHHHH/rB:;;;d1;s2;d3;s4;s1d2;s3d4;s5d6;s7d8;;w13;s13;s9;s10;s14s16;s15s17;d15;s11;s12;s1;s2;s3;s4;s5;s6;s7;s8;s13;s14;s16;s16;s17;s17;s18;s18;s19;s19;s21;s22;/rC:-.8675,.4975,0;.8675,.4975,0;-3.4612,-7,0;-4.3287,-5.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-4.3317,-7.5026,0;-5.1992,-6.0001,0;;-3.4641,-6,0;0,2.0104,0;-5.2052,-7.0052,0;-.866,-3.5,0;0,-3,0;-.866,-4.5,0;0,-1,0;-2.5981,-5.5,0;0,-2,0;-1.7321,-5,0;0,-5,0;0,3.0104,0;-6.0712,-7.5052,0;-1.3001,.2469,0;1.3001,.2469,0;-3.0278,-7.2494,0;-4.328,-4.9975,0;-1.3012,1.7514,0;1.3012,1.7514,0;-4.3303,-8.0026,0;-5.6315,-5.7488,0;-1.299,-3.25,0;.433,-3.25,0;.5,-1,0;-.5,-1,0;-2.8481,-5.067,0;-2.3481,-5.933,0;-.5,-2,0;.5,-2,0;-1.4821,-5.433,0;-1.9821,-4.567,0;-.433,3.2604,0;-6.0712,-8.0052,0;
Duplicates	ChEBI182667
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182500-0000182749/ChEBI182667.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182500-0000182749/ChEBI182667.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182500-0000182749/ChEBI182667.sdf