CompChem-Database: compound details

CompChem-Database: details for selected entry

DB01852 (2090)

Formula C₁₅H₁₀O₆

MW 286.24

InChIKey IYRMWMYZSQPJKC-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 31

Number_Heavy_Atoms 21

Number_Rings 3

Number_Bonds 33

Rotat_Bonds 5

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 6

HB_Donor 4

HB_Acceptor 5

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP -0.06

logP 2.2824

PSA 111.13

MR 76.012

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -186.90395

PM7_Total_Energy_ev -3748.56041

PM7_Electronic_Energy_ev -23770.41321

PM7_Dipole_Debye 2.65292

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.152

PM7_LUMO_Energy_ev -1.106

PM7_COSMO_Area_square_ang 279.92

PM7_COSMO_Volue_cubic_ang 300.49

PM7_Electron_Affinity_ev 1.106

PM7_Ionization_Energy_ev 9.152

PM7_Energy_Gap_ev 8.046

PM7_Global_Hardness_ev 4.023

PM7_Global_Softness_ev 0.24857071836937608

PM7_Chemical_Potential_ev -5.129

PM7_Electronigativity_ev 5.129

PM7_Back_Donation_Energy_ev -1.00575

PM7_Electrophilicity_ev 3.269530325627641

OPENEYE_Name 3,5,7-trihydroxy-2-(4-hydroxyphenyl)chromen-4-one

SMILES c1cc(ccc1c2c(c(=O)c3c(o2)cc(cc3O)O)O)O

Canonical_SMILES Oc1ccc(cc1)c1oc2cc(O)cc(c2c(=O)c1O)O

InChI 1/C15H10O6/c16-8-3-1-7(2-4-8)15-14(20)13(19)12-10(18)5-9(17)6-11(12)21-15/h1-6,16-18,20H

InChI_3D 1S/C15H10O6/c16-8-3-1-7(2-4-8)15-14(20)13(19)12-10(18)5-9(17)6-11(12)21-15/h1-6,16-18,20H

AuxInfo 1/0/N:1,2,3,4,6,5,7,10,11,12,9,8,14,15,13,18,19,20,16,21,17/E:(1,2)(3,4)/rA:31nCCCCCCCCCCCCCCCOOOOOOHHHHHHHHHH/rB:;d1;s2;;;s1d2;;d5s8;s3d4;s5d6;s6d8;s7;s8;d13s14;d14;s9s13;s10;s11;s12;s15;s1;s2;s3;s4;s5;s6;s18;s19;s20;s21;/rC:4.344,2.5014,0;5.208,.9968,0;5.2157,3.002,0;6.0797,1.4974,0;.868,1.5138,0;;4.3446,1.5014,0;1.736,-.0012,0;1.7374,1.0057,0;6.088,2.5025,0;0,1.0057,0;.868,-.4978,0;3.4774,1.0034,0;2.6026,-.5032,0;3.4761,-.0036,0;2.5998,-1.5032,0;2.6052,1.5109,0;6.9552,3.0005,0;-.8675,1.5031,0;.8675,-1.4978,0;4.3408,-.5059,0;3.9112,2.7518,0;5.2061,.4968,0;5.2154,3.502,0;6.5114,1.2451,0;.8678,2.0138,0;-.4327,-.2506,0;6.9563,3.5005,0;-1.2998,1.2518,0;1.3004,-1.748,0;4.3394,-1.0059,0;

Duplicates DB01852

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001750-0000001999/DB01852.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001750-0000001999/DB01852.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001750-0000001999/DB01852.sdf

Formula	C₁₅H₁₀O₆
MW	286.24
InChIKey	IYRMWMYZSQPJKC-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	31
Number_Heavy_Atoms	21
Number_Rings	3
Number_Bonds	33
Rotat_Bonds	5
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	6
HB_Donor	4
HB_Acceptor	5
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	-0.06
logP	2.2824
PSA	111.13
MR	76.012
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-186.90395
PM7_Total_Energy_ev	-3748.56041
PM7_Electronic_Energy_ev	-23770.41321
PM7_Dipole_Debye	2.65292
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.152
PM7_LUMO_Energy_ev	-1.106
PM7_COSMO_Area_square_ang	279.92
PM7_COSMO_Volue_cubic_ang	300.49
PM7_Electron_Affinity_ev	1.106
PM7_Ionization_Energy_ev	9.152
PM7_Energy_Gap_ev	8.046
PM7_Global_Hardness_ev	4.023
PM7_Global_Softness_ev	0.24857071836937608
PM7_Chemical_Potential_ev	-5.129
PM7_Electronigativity_ev	5.129
PM7_Back_Donation_Energy_ev	-1.00575
PM7_Electrophilicity_ev	3.269530325627641
OPENEYE_Name	3,5,7-trihydroxy-2-(4-hydroxyphenyl)chromen-4-one
SMILES	c1cc(ccc1c2c(c(=O)c3c(o2)cc(cc3O)O)O)O
Canonical_SMILES	Oc1ccc(cc1)c1oc2cc(O)cc(c2c(=O)c1O)O
InChI	1/C15H10O6/c16-8-3-1-7(2-4-8)15-14(20)13(19)12-10(18)5-9(17)6-11(12)21-15/h1-6,16-18,20H
InChI_3D	1S/C15H10O6/c16-8-3-1-7(2-4-8)15-14(20)13(19)12-10(18)5-9(17)6-11(12)21-15/h1-6,16-18,20H
AuxInfo	1/0/N:1,2,3,4,6,5,7,10,11,12,9,8,14,15,13,18,19,20,16,21,17/E:(1,2)(3,4)/rA:31nCCCCCCCCCCCCCCCOOOOOOHHHHHHHHHH/rB:;d1;s2;;;s1d2;;d5s8;s3d4;s5d6;s6d8;s7;s8;d13s14;d14;s9s13;s10;s11;s12;s15;s1;s2;s3;s4;s5;s6;s18;s19;s20;s21;/rC:4.344,2.5014,0;5.208,.9968,0;5.2157,3.002,0;6.0797,1.4974,0;.868,1.5138,0;;4.3446,1.5014,0;1.736,-.0012,0;1.7374,1.0057,0;6.088,2.5025,0;0,1.0057,0;.868,-.4978,0;3.4774,1.0034,0;2.6026,-.5032,0;3.4761,-.0036,0;2.5998,-1.5032,0;2.6052,1.5109,0;6.9552,3.0005,0;-.8675,1.5031,0;.8675,-1.4978,0;4.3408,-.5059,0;3.9112,2.7518,0;5.2061,.4968,0;5.2154,3.502,0;6.5114,1.2451,0;.8678,2.0138,0;-.4327,-.2506,0;6.9563,3.5005,0;-1.2998,1.2518,0;1.3004,-1.748,0;4.3394,-1.0059,0;
Duplicates	DB01852
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001750-0000001999/DB01852.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001750-0000001999/DB01852.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001750-0000001999/DB01852.sdf