CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI3908 (1555)

Formula C₁₅H₈O₅

MW 268.23

InChIKey ZZIALNLLNHEQPJ-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 28

Number_Heavy_Atoms 20

Number_Rings 4

Number_Bonds 31

Rotat_Bonds 2

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 5

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 1.46

logP 3.1036

PSA 83.81

MR 73.808

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -116.9681

PM7_Total_Energy_ev -3425.52812

PM7_Electronic_Energy_ev -21150.87685

PM7_Dipole_Debye 4.23176

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -8.897

PM7_LUMO_Energy_ev -1.343

PM7_COSMO_Area_square_ang 261.33

PM7_COSMO_Volue_cubic_ang 281.69

PM7_Electron_Affinity_ev 1.343

PM7_Ionization_Energy_ev 8.897

PM7_Energy_Gap_ev 7.554

PM7_Global_Hardness_ev 3.777

PM7_Global_Softness_ev 0.2647603918453799

PM7_Chemical_Potential_ev -5.12

PM7_Electronigativity_ev 5.12

PM7_Back_Donation_Energy_ev -0.94425

PM7_Electrophilicity_ev 3.470267407995764

OPENEYE_Name 3,9-dihydroxybenzofuro[3,2-c]chromen-6-one

SMILES c1cc(cc2c1c3c(o2)c4ccc(cc4oc3=O)O)O

Canonical_SMILES Oc1ccc2c(c1)oc(=O)c1c2oc2c1ccc(c2)O

InChI 1/C15H8O5/c16-7-1-3-9-11(5-7)19-14-10-4-2-8(17)6-12(10)20-15(18)13(9)14/h1-6,16-17H

InChI_3D 1S/C15H8O5/c16-7-1-3-9-11(5-7)19-14-10-4-2-8(17)6-12(10)20-15(18)13(9)14/h1-6,16-17H

AuxInfo 1/0/N:3,4,1,2,5,6,12,13,7,8,10,11,9,14,15,19,20,16,17,18/rA:28nCCCCCCCCCCCCCCCOOOOOHHHHHHHH/rB:;d1;d2;;;s1;s2;s7;s5d7;s6d8;s3d5;s4d6;s8d9;s9;d15;s10s14;s11s15;s12;s13;s1;s2;s3;s4;s5;s6;s19;s20;/rC:-5.2332,-3.0344,0;-1.7411,-.0096,0;-6.1086,-2.5318,0;-.8777,.4982,0;-5.232,-1.0097,0;.0037,-1.0053,0;-4.3605,-2.5303,0;-1.7353,-1.0096,0;-2.6094,-2.5281,0;-4.3573,-1.5169,0;-.8632,-1.5101,0;-6.1103,-1.5144,0;;-2.6075,-1.5147,0;-1.7342,-3.0343,0;-1.735,-4.0343,0;-3.489,-1.0017,0;-.8564,-2.5285,0;-6.9762,-1.0142,0;.8633,.5048,0;-5.2325,-3.5344,0;-2.1758,.2374,0;-6.5411,-2.7827,0;-.8815,.9982,0;-5.231,-.5097,0;.4376,-1.2537,0;-7.4093,-1.2642,0;.8605,1.0048,0;

Duplicates ChEBI3908

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/ChEBI3908.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/ChEBI3908.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/ChEBI3908.sdf

Formula	C₁₅H₈O₅
MW	268.23
InChIKey	ZZIALNLLNHEQPJ-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	28
Number_Heavy_Atoms	20
Number_Rings	4
Number_Bonds	31
Rotat_Bonds	2
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	5
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	1.46
logP	3.1036
PSA	83.81
MR	73.808
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-116.9681
PM7_Total_Energy_ev	-3425.52812
PM7_Electronic_Energy_ev	-21150.87685
PM7_Dipole_Debye	4.23176
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-8.897
PM7_LUMO_Energy_ev	-1.343
PM7_COSMO_Area_square_ang	261.33
PM7_COSMO_Volue_cubic_ang	281.69
PM7_Electron_Affinity_ev	1.343
PM7_Ionization_Energy_ev	8.897
PM7_Energy_Gap_ev	7.554
PM7_Global_Hardness_ev	3.777
PM7_Global_Softness_ev	0.2647603918453799
PM7_Chemical_Potential_ev	-5.12
PM7_Electronigativity_ev	5.12
PM7_Back_Donation_Energy_ev	-0.94425
PM7_Electrophilicity_ev	3.470267407995764
OPENEYE_Name	3,9-dihydroxybenzofuro[3,2-c]chromen-6-one
SMILES	c1cc(cc2c1c3c(o2)c4ccc(cc4oc3=O)O)O
Canonical_SMILES	Oc1ccc2c(c1)oc(=O)c1c2oc2c1ccc(c2)O
InChI	1/C15H8O5/c16-7-1-3-9-11(5-7)19-14-10-4-2-8(17)6-12(10)20-15(18)13(9)14/h1-6,16-17H
InChI_3D	1S/C15H8O5/c16-7-1-3-9-11(5-7)19-14-10-4-2-8(17)6-12(10)20-15(18)13(9)14/h1-6,16-17H
AuxInfo	1/0/N:3,4,1,2,5,6,12,13,7,8,10,11,9,14,15,19,20,16,17,18/rA:28nCCCCCCCCCCCCCCCOOOOOHHHHHHHH/rB:;d1;d2;;;s1;s2;s7;s5d7;s6d8;s3d5;s4d6;s8d9;s9;d15;s10s14;s11s15;s12;s13;s1;s2;s3;s4;s5;s6;s19;s20;/rC:-5.2332,-3.0344,0;-1.7411,-.0096,0;-6.1086,-2.5318,0;-.8777,.4982,0;-5.232,-1.0097,0;.0037,-1.0053,0;-4.3605,-2.5303,0;-1.7353,-1.0096,0;-2.6094,-2.5281,0;-4.3573,-1.5169,0;-.8632,-1.5101,0;-6.1103,-1.5144,0;;-2.6075,-1.5147,0;-1.7342,-3.0343,0;-1.735,-4.0343,0;-3.489,-1.0017,0;-.8564,-2.5285,0;-6.9762,-1.0142,0;.8633,.5048,0;-5.2325,-3.5344,0;-2.1758,.2374,0;-6.5411,-2.7827,0;-.8815,.9982,0;-5.231,-.5097,0;.4376,-1.2537,0;-7.4093,-1.2642,0;.8605,1.0048,0;
Duplicates	ChEBI3908
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/ChEBI3908.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/ChEBI3908.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/ChEBI3908.sdf