CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5186398 (2528251)

Formula C₁₇H₂₀O₅

MW 304.34

InChIKey UABLDTOUVQSAPV-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 42

Number_Heavy_Atoms 22

Number_Rings 2

Number_Bonds 43

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 5

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 1.35

logP 2.8112

PSA 68.9

MR 85.3158

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -153.17281

PM7_Total_Energy_ev -3833.09726

PM7_Electronic_Energy_ev -27958.13917

PM7_Dipole_Debye 5.63811

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.067

PM7_LUMO_Energy_ev -0.49

PM7_COSMO_Area_square_ang 325.26

PM7_COSMO_Volue_cubic_ang 368.17

PM7_Electron_Affinity_ev 0.49

PM7_Ionization_Energy_ev 9.067

PM7_Energy_Gap_ev 8.577

PM7_Global_Hardness_ev 4.2885

PM7_Global_Softness_ev 0.23318176518596245

PM7_Chemical_Potential_ev -4.7785

PM7_Electronigativity_ev 4.7785

PM7_Back_Donation_Energy_ev -1.072125

PM7_Electrophilicity_ev 2.6622434709105747

OPENEYE_Name 2-(hydroxymethyl)-5,7-dimethoxy-6-(3-methylbut-2-enyl)chromen-4-one

SMILES c1c2c(c(c(c1OC)CC=C(C)C)OC)c(=O)cc(o2)CO

Canonical_SMILES OCc1cc(=O)c2c(o1)cc(c(c2OC)CC=C(C)C)OC

InChI 1/C17H20O5/c1-10(2)5-6-12-14(20-3)8-15-16(17(12)21-4)13(19)7-11(9-18)22-15/h5,7-8,18H,6,9H2,1-4H3

InChI_3D 1S/C17H20O5/c1-10(2)5-6-12-14(20-3)8-15-16(17(12)21-4)13(19)7-11(9-18)22-15/h5,7-8,18H,6,9H2,1-4H3

AuxInfo 1/0/N:12,13,14,15,10,16,7,1,17,11,9,3,8,5,4,2,6,20,18,21,22,19/E:(1,2)/rA:42nCCCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHHHHHHHH/rB:;;d1s2;s1d3;d2s3;;s2s7;d7;;d10;s11;s11;;;s3s10;s9;d8;s4s9;s17;s5s14;s6s15;s1;s7;s10;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s17;s17;s20;/rC:.868,1.5138,0;1.736,-.0012,0;;1.7374,1.0057,0;0,1.0057,0;.868,-.4978,0;3.4761,-.0036,0;2.6026,-.5032,0;3.4774,1.0034,0;-1.7306,-1.0025,0;-2.5974,-.5038,0;-3.4627,-1.005,0;-2.5988,.4962,0;-.8705,2.5031,0;1.7329,-2.7483,0;-.8653,-.5013,0;4.3446,1.5014,0;2.5998,-1.5032,0;2.6052,1.5109,0;5.2118,1.9994,0;-.8675,1.5031,0;.8671,-2.2478,0;.8678,2.0138,0;3.9084,-.2548,0;-1.7299,-1.5025,0;-3.7133,-.5724,0;-3.212,-1.4377,0;-3.8953,-1.2556,0;-2.0988,.497,0;-3.0988,.4955,0;-2.5995,.9962,0;-.3705,2.5046,0;-1.3705,2.5016,0;-.872,3.0031,0;1.9831,-2.3154,0;1.4826,-3.1811,0;2.1657,-2.9985,0;-1.1159,-.0686,0;-.6147,-.9339,0;4.0956,1.935,0;4.5936,1.0678,0;5.2129,2.4994,0;

Duplicates CHEMBL5186398

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186250-0005186499/CHEMBL5186398.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186250-0005186499/CHEMBL5186398.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186250-0005186499/CHEMBL5186398.sdf

Formula	C₁₇H₂₀O₅
MW	304.34
InChIKey	UABLDTOUVQSAPV-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	42
Number_Heavy_Atoms	22
Number_Rings	2
Number_Bonds	43
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	5
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	1.35
logP	2.8112
PSA	68.9
MR	85.3158
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-153.17281
PM7_Total_Energy_ev	-3833.09726
PM7_Electronic_Energy_ev	-27958.13917
PM7_Dipole_Debye	5.63811
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.067
PM7_LUMO_Energy_ev	-0.49
PM7_COSMO_Area_square_ang	325.26
PM7_COSMO_Volue_cubic_ang	368.17
PM7_Electron_Affinity_ev	0.49
PM7_Ionization_Energy_ev	9.067
PM7_Energy_Gap_ev	8.577
PM7_Global_Hardness_ev	4.2885
PM7_Global_Softness_ev	0.23318176518596245
PM7_Chemical_Potential_ev	-4.7785
PM7_Electronigativity_ev	4.7785
PM7_Back_Donation_Energy_ev	-1.072125
PM7_Electrophilicity_ev	2.6622434709105747
OPENEYE_Name	2-(hydroxymethyl)-5,7-dimethoxy-6-(3-methylbut-2-enyl)chromen-4-one
SMILES	c1c2c(c(c(c1OC)CC=C(C)C)OC)c(=O)cc(o2)CO
Canonical_SMILES	OCc1cc(=O)c2c(o1)cc(c(c2OC)CC=C(C)C)OC
InChI	1/C17H20O5/c1-10(2)5-6-12-14(20-3)8-15-16(17(12)21-4)13(19)7-11(9-18)22-15/h5,7-8,18H,6,9H2,1-4H3
InChI_3D	1S/C17H20O5/c1-10(2)5-6-12-14(20-3)8-15-16(17(12)21-4)13(19)7-11(9-18)22-15/h5,7-8,18H,6,9H2,1-4H3
AuxInfo	1/0/N:12,13,14,15,10,16,7,1,17,11,9,3,8,5,4,2,6,20,18,21,22,19/E:(1,2)/rA:42nCCCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHHHHHHHH/rB:;;d1s2;s1d3;d2s3;;s2s7;d7;;d10;s11;s11;;;s3s10;s9;d8;s4s9;s17;s5s14;s6s15;s1;s7;s10;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s17;s17;s20;/rC:.868,1.5138,0;1.736,-.0012,0;;1.7374,1.0057,0;0,1.0057,0;.868,-.4978,0;3.4761,-.0036,0;2.6026,-.5032,0;3.4774,1.0034,0;-1.7306,-1.0025,0;-2.5974,-.5038,0;-3.4627,-1.005,0;-2.5988,.4962,0;-.8705,2.5031,0;1.7329,-2.7483,0;-.8653,-.5013,0;4.3446,1.5014,0;2.5998,-1.5032,0;2.6052,1.5109,0;5.2118,1.9994,0;-.8675,1.5031,0;.8671,-2.2478,0;.8678,2.0138,0;3.9084,-.2548,0;-1.7299,-1.5025,0;-3.7133,-.5724,0;-3.212,-1.4377,0;-3.8953,-1.2556,0;-2.0988,.497,0;-3.0988,.4955,0;-2.5995,.9962,0;-.3705,2.5046,0;-1.3705,2.5016,0;-.872,3.0031,0;1.9831,-2.3154,0;1.4826,-3.1811,0;2.1657,-2.9985,0;-1.1159,-.0686,0;-.6147,-.9339,0;4.0956,1.935,0;4.5936,1.0678,0;5.2129,2.4994,0;
Duplicates	CHEMBL5186398
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186250-0005186499/CHEMBL5186398.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186250-0005186499/CHEMBL5186398.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186250-0005186499/CHEMBL5186398.sdf