CompChem-Database: compound details

CompChem-Database: details for selected entry

DB08735 (8359)

Formula C₁₉H₁₈O₄

MW 310.35

InChIKey ZUJMMGHIYSAEOU-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 41

Number_Heavy_Atoms 23

Number_Rings 3

Number_Bonds 43

Rotat_Bonds 6

Unbranched_Chain 1

Chiral_Centers 2

ONatoms 4

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 2.84

logP 3.4014

PSA 70.67

MR 89.5428

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -116.20123

PM7_Total_Energy_ev -3757.39188

PM7_Electronic_Energy_ev -28502.55351

PM7_Dipole_Debye 4.10785

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.31

PM7_LUMO_Energy_ev -0.912

PM7_COSMO_Area_square_ang 318.37

PM7_COSMO_Volue_cubic_ang 366.39

PM7_Electron_Affinity_ev 0.912

PM7_Ionization_Energy_ev 9.31

PM7_Energy_Gap_ev 8.398

PM7_Global_Hardness_ev 4.199

PM7_Global_Softness_ev 0.23815194093831865

PM7_Chemical_Potential_ev -5.111

PM7_Electronigativity_ev 5.111

PM7_Back_Donation_Energy_ev -1.04975

PM7_Electrophilicity_ev 3.1105407239819005

OPENEYE_Name 4-hydroxy-3-[(1~{R},3~{S})-3-hydroxy-1-phenyl-butyl]chromen-2-one

SMILES c1ccc(cc1)C(c2c(c3ccccc3oc2=O)O)CC(C)O

Canonical_SMILES C[C@@H](C[C@@H](c1c(=O)oc2c(c1O)cccc2)c1ccccc1)O

InChI 1/C19H18O4/c1-12(20)11-15(13-7-3-2-4-8-13)17-18(21)14-9-5-6-10-16(14)23-19(17)22/h2-10,12,15,20-21H,11H2,1H3

InChI_3D 1S/C19H18O4/c1-12(20)11-15(13-7-3-2-4-8-13)17-18(21)14-9-5-6-10-16(14)23-19(17)22/h2-10,12,15,20-21H,11H2,1H3/t12-,15+/m0/s1

AuxInfo 1/0/N:16,1,3,4,2,5,7,8,6,9,17,19,11,10,18,12,14,13,15,23,22,20,21/E:(3,4)(7,8)/rA:41cCCCCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;d7s8;d9s10;s10;d13;s14;;;s11s14s17;s16s17;d15;s12s15;s13;s19;s1;s2;s3;s4;s5;s6;s7;s8;s9;s16;s16;s16;s17;s17;s18;s19;s22;s23;/rC:8.2409,-2.7716,0;;7.3749,-3.2718,0;8.2464,-1.7715,0;0,1.0057,0;.868,-.4978,0;6.5057,-2.7668,0;7.3773,-1.2666,0;.868,1.5138,0;1.736,-.0012,0;6.5025,-1.7617,0;1.7374,1.0057,0;2.6026,-.5032,0;3.4761,-.0036,0;3.4774,1.0034,0;3.4824,-3.4767,0;4.487,-1.7473,0;4.9893,-.8827,0;3.9847,-2.612,0;4.3446,1.5014,0;2.6052,1.5109,0;2.5998,-1.5032,0;4.8494,-3.1143,0;8.6732,-3.0227,0;-.4327,-.2506,0;7.3743,-3.7718,0;8.6805,-1.5233,0;-.4338,1.2544,0;.8677,-.9978,0;6.0728,-3.017,0;7.3801,-.7666,0;.8678,2.0138,0;3.05,-3.2255,0;3.9147,-3.7279,0;3.2312,-3.909,0;4.0546,-1.4962,0;4.9193,-1.9985,0;5.2405,-.4503,0;3.5523,-2.3609,0;2.1662,-1.752,0;4.848,-3.6143,0;

Duplicates DB08735;DB08736

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/DB08735.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/DB08735.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/DB08735.sdf

Formula	C₁₉H₁₈O₄
MW	310.35
InChIKey	ZUJMMGHIYSAEOU-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	41
Number_Heavy_Atoms	23
Number_Rings	3
Number_Bonds	43
Rotat_Bonds	6
Unbranched_Chain	1
Chiral_Centers	2
ONatoms	4
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	2.84
logP	3.4014
PSA	70.67
MR	89.5428
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-116.20123
PM7_Total_Energy_ev	-3757.39188
PM7_Electronic_Energy_ev	-28502.55351
PM7_Dipole_Debye	4.10785
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.31
PM7_LUMO_Energy_ev	-0.912
PM7_COSMO_Area_square_ang	318.37
PM7_COSMO_Volue_cubic_ang	366.39
PM7_Electron_Affinity_ev	0.912
PM7_Ionization_Energy_ev	9.31
PM7_Energy_Gap_ev	8.398
PM7_Global_Hardness_ev	4.199
PM7_Global_Softness_ev	0.23815194093831865
PM7_Chemical_Potential_ev	-5.111
PM7_Electronigativity_ev	5.111
PM7_Back_Donation_Energy_ev	-1.04975
PM7_Electrophilicity_ev	3.1105407239819005
OPENEYE_Name	4-hydroxy-3-[(1~{R},3~{S})-3-hydroxy-1-phenyl-butyl]chromen-2-one
SMILES	c1ccc(cc1)C(c2c(c3ccccc3oc2=O)O)CC(C)O
Canonical_SMILES	C[C@@H](C[C@@H](c1c(=O)oc2c(c1O)cccc2)c1ccccc1)O
InChI	1/C19H18O4/c1-12(20)11-15(13-7-3-2-4-8-13)17-18(21)14-9-5-6-10-16(14)23-19(17)22/h2-10,12,15,20-21H,11H2,1H3
InChI_3D	1S/C19H18O4/c1-12(20)11-15(13-7-3-2-4-8-13)17-18(21)14-9-5-6-10-16(14)23-19(17)22/h2-10,12,15,20-21H,11H2,1H3/t12-,15+/m0/s1
AuxInfo	1/0/N:16,1,3,4,2,5,7,8,6,9,17,19,11,10,18,12,14,13,15,23,22,20,21/E:(3,4)(7,8)/rA:41cCCCCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;d7s8;d9s10;s10;d13;s14;;;s11s14s17;s16s17;d15;s12s15;s13;s19;s1;s2;s3;s4;s5;s6;s7;s8;s9;s16;s16;s16;s17;s17;s18;s19;s22;s23;/rC:8.2409,-2.7716,0;;7.3749,-3.2718,0;8.2464,-1.7715,0;0,1.0057,0;.868,-.4978,0;6.5057,-2.7668,0;7.3773,-1.2666,0;.868,1.5138,0;1.736,-.0012,0;6.5025,-1.7617,0;1.7374,1.0057,0;2.6026,-.5032,0;3.4761,-.0036,0;3.4774,1.0034,0;3.4824,-3.4767,0;4.487,-1.7473,0;4.9893,-.8827,0;3.9847,-2.612,0;4.3446,1.5014,0;2.6052,1.5109,0;2.5998,-1.5032,0;4.8494,-3.1143,0;8.6732,-3.0227,0;-.4327,-.2506,0;7.3743,-3.7718,0;8.6805,-1.5233,0;-.4338,1.2544,0;.8677,-.9978,0;6.0728,-3.017,0;7.3801,-.7666,0;.8678,2.0138,0;3.05,-3.2255,0;3.9147,-3.7279,0;3.2312,-3.909,0;4.0546,-1.4962,0;4.9193,-1.9985,0;5.2405,-.4503,0;3.5523,-2.3609,0;2.1662,-1.752,0;4.848,-3.6143,0;
Duplicates	DB08735;DB08736
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/DB08735.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/DB08735.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/DB08735.sdf