CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI183069 (97946)

Formula C₂₁H₂₄O₅

MW 356.42

InChIKey KTKUNEUPWDRROX-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 50

Number_Heavy_Atoms 26

Number_Rings 2

Number_Bonds 51

Rotat_Bonds 10

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 5

HB_Donor 4

HB_Acceptor 5

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 2.15

logP 4.0599

PSA 97.99

MR 102.868

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -178.50441

PM7_Total_Energy_ev -4379.71839

PM7_Electronic_Energy_ev -33713.18654

PM7_Dipole_Debye 5.53918

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.796

PM7_LUMO_Energy_ev -0.814

PM7_COSMO_Area_square_ang 376.23

PM7_COSMO_Volue_cubic_ang 441.14

PM7_Electron_Affinity_ev 0.814

PM7_Ionization_Energy_ev 8.796

PM7_Energy_Gap_ev 7.982

PM7_Global_Hardness_ev 3.991

PM7_Global_Softness_ev 0.2505637684790779

PM7_Chemical_Potential_ev -4.805

PM7_Electronigativity_ev 4.805

PM7_Back_Donation_Energy_ev -0.99775

PM7_Electrophilicity_ev 2.8925112753695816

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

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

Canonical_SMILES O=Cc1c(C)c(CC/C(=C/Cc2cc(O)ccc2O)/C)c(c(c1O)O)C

InChI 1/C21H24O5/c1-12(4-6-15-10-16(23)7-9-19(15)24)5-8-17-13(2)18(11-22)21(26)20(25)14(17)3/h4,7,9-11,23-26H,5-6,8H2,1-3H3

InChI_3D 1S/C21H24O5/c1-12(4-6-15-10-16(23)7-9-19(15)24)5-8-17-13(2)18(11-22)21(26)20(25)14(17)3/h4,7,9-11,23-26H,5-6,8H2,1-3H3/b12-4+

AuxInfo 1/0/N:18,16,17,14,21,19,1,20,2,3,13,15,6,8,5,9,7,4,10,12,11,22,23,24,26,25/rA:50nCCCCCCCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s3;d4;s6;d7;s1d3;s2d5;s4;s8d11;s4;;w14;s6;s8;s15;s5s14;s7;s15s20;d13;s9;s10;s11;s12;s1;s2;s3;s13;s14;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s20;s20;s21;s21;s23;s24;s25;s26;/rC:-.8675,.4975,0;-.8675,1.5027,0;.8675,.4975,0;4.3234,-2.5088,0;.8675,1.5027,0;4.322,-1.5088,0;3.4582,-1.005,0;2.5869,-1.5062,0;;0,2.0104,0;3.4522,-3.0101,0;2.5795,-2.5114,0;5.1894,-3.0089,0;2.6025,2.4976,0;3.467,1.995,0;5.1888,-1.0101,0;1.7231,-1.0024,0;4.3345,2.4925,0;1.735,2.0001,0;3.4611,-.005,0;3.4641,.995,0;5.1894,-4.0089,0;0,-1,0;0,3.0104,0;3.4536,-4.0101,0;1.7127,-3.0101,0;-1.3001,.2469,0;-1.3012,1.7514,0;1.3001,.2469,0;5.6225,-2.7589,0;2.604,2.9976,0;4.9395,-.5767,0;5.4382,-1.4435,0;5.6222,-.7607,0;1.975,-.5705,0;1.4712,-1.4343,0;1.2912,-.7505,0;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;3.887,-4.2595,0;1.7119,-3.5101,0;

Duplicates ChEBI183069

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183000-0000183249/ChEBI183069.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183000-0000183249/ChEBI183069.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183000-0000183249/ChEBI183069.sdf

Formula	C₂₁H₂₄O₅
MW	356.42
InChIKey	KTKUNEUPWDRROX-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	50
Number_Heavy_Atoms	26
Number_Rings	2
Number_Bonds	51
Rotat_Bonds	10
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	5
HB_Donor	4
HB_Acceptor	5
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	2.15
logP	4.0599
PSA	97.99
MR	102.868
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-178.50441
PM7_Total_Energy_ev	-4379.71839
PM7_Electronic_Energy_ev	-33713.18654
PM7_Dipole_Debye	5.53918
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.796
PM7_LUMO_Energy_ev	-0.814
PM7_COSMO_Area_square_ang	376.23
PM7_COSMO_Volue_cubic_ang	441.14
PM7_Electron_Affinity_ev	0.814
PM7_Ionization_Energy_ev	8.796
PM7_Energy_Gap_ev	7.982
PM7_Global_Hardness_ev	3.991
PM7_Global_Softness_ev	0.2505637684790779
PM7_Chemical_Potential_ev	-4.805
PM7_Electronigativity_ev	4.805
PM7_Back_Donation_Energy_ev	-0.99775
PM7_Electrophilicity_ev	2.8925112753695816
OPENEYE_Name	5-[(~{E})-5-(2,5-dihydroxyphenyl)-3-methyl-pent-3-enyl]-2,3-dihydroxy-4,6-dimethyl-benzaldehyde
SMILES	c1cc(c(cc1O)CC=C(C)CCc2c(c(c(c(c2C)O)O)C=O)C)O
Canonical_SMILES	O=Cc1c(C)c(CC/C(=C/Cc2cc(O)ccc2O)/C)c(c(c1O)O)C
InChI	1/C21H24O5/c1-12(4-6-15-10-16(23)7-9-19(15)24)5-8-17-13(2)18(11-22)21(26)20(25)14(17)3/h4,7,9-11,23-26H,5-6,8H2,1-3H3
InChI_3D	1S/C21H24O5/c1-12(4-6-15-10-16(23)7-9-19(15)24)5-8-17-13(2)18(11-22)21(26)20(25)14(17)3/h4,7,9-11,23-26H,5-6,8H2,1-3H3/b12-4+
AuxInfo	1/0/N:18,16,17,14,21,19,1,20,2,3,13,15,6,8,5,9,7,4,10,12,11,22,23,24,26,25/rA:50nCCCCCCCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s3;d4;s6;d7;s1d3;s2d5;s4;s8d11;s4;;w14;s6;s8;s15;s5s14;s7;s15s20;d13;s9;s10;s11;s12;s1;s2;s3;s13;s14;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s20;s20;s21;s21;s23;s24;s25;s26;/rC:-.8675,.4975,0;-.8675,1.5027,0;.8675,.4975,0;4.3234,-2.5088,0;.8675,1.5027,0;4.322,-1.5088,0;3.4582,-1.005,0;2.5869,-1.5062,0;;0,2.0104,0;3.4522,-3.0101,0;2.5795,-2.5114,0;5.1894,-3.0089,0;2.6025,2.4976,0;3.467,1.995,0;5.1888,-1.0101,0;1.7231,-1.0024,0;4.3345,2.4925,0;1.735,2.0001,0;3.4611,-.005,0;3.4641,.995,0;5.1894,-4.0089,0;0,-1,0;0,3.0104,0;3.4536,-4.0101,0;1.7127,-3.0101,0;-1.3001,.2469,0;-1.3012,1.7514,0;1.3001,.2469,0;5.6225,-2.7589,0;2.604,2.9976,0;4.9395,-.5767,0;5.4382,-1.4435,0;5.6222,-.7607,0;1.975,-.5705,0;1.4712,-1.4343,0;1.2912,-.7505,0;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;3.887,-4.2595,0;1.7119,-3.5101,0;
Duplicates	ChEBI183069
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183000-0000183249/ChEBI183069.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183000-0000183249/ChEBI183069.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183000-0000183249/ChEBI183069.sdf