CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI183068 (97945)

Formula C₂₁H₂₄O₄

MW 340.42

InChIKey BCYBPYQVUROVFP-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 49

Number_Heavy_Atoms 25

Number_Rings 2

Number_Bonds 50

Rotat_Bonds 9

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 4

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 2.82

logP 4.3543

PSA 77.76

MR 100.845

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -135.5376

PM7_Total_Energy_ev -4084.48076

PM7_Electronic_Energy_ev -31228.63075

PM7_Dipole_Debye 4.95169

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.815

PM7_LUMO_Energy_ev -0.298

PM7_COSMO_Area_square_ang 372.55

PM7_COSMO_Volue_cubic_ang 434.28

PM7_Electron_Affinity_ev 0.298

PM7_Ionization_Energy_ev 8.815

PM7_Energy_Gap_ev 8.517

PM7_Global_Hardness_ev 4.2585

PM7_Global_Softness_ev 0.23482446870963955

PM7_Chemical_Potential_ev -4.5565

PM7_Electronigativity_ev 4.5565

PM7_Back_Donation_Energy_ev -1.064625

PM7_Electrophilicity_ev 2.4376766760596453

OPENEYE_Name 3-[(~{E})-5-(2,5-dihydroxyphenyl)-3-methyl-pent-3-enyl]-6-hydroxy-2,4-dimethyl-benzaldehyde

SMILES c1cc(c(cc1O)CC=C(C)CCc2c(cc(c(c2C)C=O)O)C)O

Canonical_SMILES O=Cc1c(O)cc(c(c1C)CC/C(=C/Cc1cc(O)ccc1O)/C)C

InChI 1/C21H24O4/c1-13(4-6-16-11-17(23)7-9-20(16)24)5-8-18-14(2)10-21(25)19(12-22)15(18)3/h4,7,9-12,23-25H,5-6,8H2,1-3H3

InChI_3D 1S/C21H24O4/c1-13(4-6-16-11-17(23)7-9-20(16)24)5-8-18-14(2)10-21(25)19(12-22)15(18)3/h4,7,9-12,23-25H,5-6,8H2,1-3H3/b13-4+

AuxInfo 1/0/N:18,16,17,14,21,19,1,20,2,3,4,13,15,6,8,7,10,9,5,11,12,22,23,24,25/rA:49nCCCCCCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;d3;s4;s5;s6d8;s1d4;s2d7;s3d5;s5;;w14;s6;s8;s15;s7s14;s9;s15s20;d13;s10;s11;s12;s1;s2;s3;s4;s13;s14;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s20;s20;s21;s21;s23;s24;s25;/rC:-.8675,.4975,0;-.8675,1.5027,0;4.3213,-2.5102,0;.8675,.4975,0;2.5863,-2.5051,0;4.3242,-1.505,0;.8675,1.5027,0;2.5892,-1.4999,0;3.4582,-1.005,0;;0,2.0104,0;3.4523,-3.0153,0;1.7173,-3,0;2.6025,2.4976,0;3.467,1.995,0;5.191,-1.0063,0;1.7254,-.9961,0;4.3345,2.4925,0;1.735,2.0001,0;3.4611,-.005,0;3.4641,.995,0;.8542,-2.4949,0;0,-1,0;0,3.0104,0;3.4493,-4.0153,0;-1.3001,.2469,0;-1.3012,1.7514,0;4.7543,-2.7602,0;1.3001,.2469,0;1.7143,-3.5,0;2.604,2.9976,0;4.9416,-.5729,0;5.4403,-1.4397,0;5.6244,-.757,0;1.4735,-1.428,0;1.9773,-.5642,0;1.2935,-.7442,0;4.0858,2.9262,0;4.5833,2.0587,0;4.7683,2.7412,0;1.4863,2.4339,0;1.9837,1.5664,0;2.9611,-.0035,0;3.9611,-.0064,0;3.9641,.9936,0;2.9641,.9965,0;.433,-1.25,0;-.433,3.2604,0;3.8816,-4.2666,0;

Duplicates ChEBI183068

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183000-0000183249/ChEBI183068.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183000-0000183249/ChEBI183068.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183000-0000183249/ChEBI183068.sdf

Formula	C₂₁H₂₄O₄
MW	340.42
InChIKey	BCYBPYQVUROVFP-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	49
Number_Heavy_Atoms	25
Number_Rings	2
Number_Bonds	50
Rotat_Bonds	9
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	4
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	2.82
logP	4.3543
PSA	77.76
MR	100.845
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-135.5376
PM7_Total_Energy_ev	-4084.48076
PM7_Electronic_Energy_ev	-31228.63075
PM7_Dipole_Debye	4.95169
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.815
PM7_LUMO_Energy_ev	-0.298
PM7_COSMO_Area_square_ang	372.55
PM7_COSMO_Volue_cubic_ang	434.28
PM7_Electron_Affinity_ev	0.298
PM7_Ionization_Energy_ev	8.815
PM7_Energy_Gap_ev	8.517
PM7_Global_Hardness_ev	4.2585
PM7_Global_Softness_ev	0.23482446870963955
PM7_Chemical_Potential_ev	-4.5565
PM7_Electronigativity_ev	4.5565
PM7_Back_Donation_Energy_ev	-1.064625
PM7_Electrophilicity_ev	2.4376766760596453
OPENEYE_Name	3-[(~{E})-5-(2,5-dihydroxyphenyl)-3-methyl-pent-3-enyl]-6-hydroxy-2,4-dimethyl-benzaldehyde
SMILES	c1cc(c(cc1O)CC=C(C)CCc2c(cc(c(c2C)C=O)O)C)O
Canonical_SMILES	O=Cc1c(O)cc(c(c1C)CC/C(=C/Cc1cc(O)ccc1O)/C)C
InChI	1/C21H24O4/c1-13(4-6-16-11-17(23)7-9-20(16)24)5-8-18-14(2)10-21(25)19(12-22)15(18)3/h4,7,9-12,23-25H,5-6,8H2,1-3H3
InChI_3D	1S/C21H24O4/c1-13(4-6-16-11-17(23)7-9-20(16)24)5-8-18-14(2)10-21(25)19(12-22)15(18)3/h4,7,9-12,23-25H,5-6,8H2,1-3H3/b13-4+
AuxInfo	1/0/N:18,16,17,14,21,19,1,20,2,3,4,13,15,6,8,7,10,9,5,11,12,22,23,24,25/rA:49nCCCCCCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;d3;s4;s5;s6d8;s1d4;s2d7;s3d5;s5;;w14;s6;s8;s15;s7s14;s9;s15s20;d13;s10;s11;s12;s1;s2;s3;s4;s13;s14;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s20;s20;s21;s21;s23;s24;s25;/rC:-.8675,.4975,0;-.8675,1.5027,0;4.3213,-2.5102,0;.8675,.4975,0;2.5863,-2.5051,0;4.3242,-1.505,0;.8675,1.5027,0;2.5892,-1.4999,0;3.4582,-1.005,0;;0,2.0104,0;3.4523,-3.0153,0;1.7173,-3,0;2.6025,2.4976,0;3.467,1.995,0;5.191,-1.0063,0;1.7254,-.9961,0;4.3345,2.4925,0;1.735,2.0001,0;3.4611,-.005,0;3.4641,.995,0;.8542,-2.4949,0;0,-1,0;0,3.0104,0;3.4493,-4.0153,0;-1.3001,.2469,0;-1.3012,1.7514,0;4.7543,-2.7602,0;1.3001,.2469,0;1.7143,-3.5,0;2.604,2.9976,0;4.9416,-.5729,0;5.4403,-1.4397,0;5.6244,-.757,0;1.4735,-1.428,0;1.9773,-.5642,0;1.2935,-.7442,0;4.0858,2.9262,0;4.5833,2.0587,0;4.7683,2.7412,0;1.4863,2.4339,0;1.9837,1.5664,0;2.9611,-.0035,0;3.9611,-.0064,0;3.9641,.9936,0;2.9641,.9965,0;.433,-1.25,0;-.433,3.2604,0;3.8816,-4.2666,0;
Duplicates	ChEBI183068
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183000-0000183249/ChEBI183068.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183000-0000183249/ChEBI183068.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183000-0000183249/ChEBI183068.sdf