CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI15649 (5054)

Formula C₁₅H₁₂O₅

MW 272.26

InChIKey QMXOFBXZEKTJIK-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 32

Number_Heavy_Atoms 20

Number_Rings 4

Number_Bonds 35

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 2

ONatoms 5

HB_Donor 3

HB_Acceptor 3

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 0.34

logP 1.8115

PSA 79.15

MR 69.7418

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -148.59492

PM7_Total_Energy_ev -3480.15808

PM7_Electronic_Energy_ev -23226.64979

PM7_Dipole_Debye 3.19945

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.173

PM7_LUMO_Energy_ev -0.207

PM7_COSMO_Area_square_ang 266.02

PM7_COSMO_Volue_cubic_ang 295.61

PM7_Electron_Affinity_ev 0.207

PM7_Ionization_Energy_ev 9.173

PM7_Energy_Gap_ev 8.966

PM7_Global_Hardness_ev 4.483

PM7_Global_Softness_ev 0.2230649118893598

PM7_Chemical_Potential_ev -4.69

PM7_Electronigativity_ev 4.69

PM7_Back_Donation_Energy_ev -1.12075

PM7_Electrophilicity_ev 2.4532790542047738

OPENEYE_Name (6~{a}~{S},11~{a}~{S})-6,11~{a}-dihydrobenzofuro[3,2-c]chromene-3,6~{a},9-triol

SMILES c1cc(cc2c1C3C(c4ccc(cc4O3)O)(CO2)O)O

Canonical_SMILES Oc1ccc2c(c1)OC[C@@]1([C@H]2Oc2c1ccc(c2)O)O

InChI 1/C15H12O5/c16-8-1-3-10-12(5-8)19-7-15(18)11-4-2-9(17)6-13(11)20-14(10)15/h1-6,14,16-18H,7H2

InChI_3D 1S/C15H12O5/c16-8-1-3-10-12(5-8)19-7-15(18)11-4-2-9(17)6-13(11)20-14(10)15/h1-6,14,16-18H,7H2/t14-,15+/m0/s1

AuxInfo 1/0/N:3,4,1,2,5,6,13,11,12,7,8,9,10,14,15,18,19,20,16,17/rA:32cCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHH/rB:;d1;d2;;;s1;s2;s5d7;s6d8;s3d5;s4d6;;s7;s8s13s14;s9s13;s10s14;s11;s12;s15;s1;s2;s3;s4;s5;s6;s13;s13;s14;s18;s19;s20;/rC:-1.7411,-.0096,0;-5.2332,-3.0344,0;-.8777,.4982,0;-6.1086,-2.5318,0;.0037,-1.0053,0;-5.232,-1.0097,0;-1.7353,-1.0096,0;-4.3605,-2.5303,0;-.8632,-1.5101,0;-4.3573,-1.5169,0;;-6.1103,-1.5144,0;-1.7342,-3.0343,0;-2.6075,-1.5147,0;-2.6094,-2.5281,0;-.8564,-2.5285,0;-3.489,-1.0017,0;.8633,.5048,0;-6.9762,-1.0142,0;-3.0619,-4.2186,0;-2.1758,.2374,0;-5.2325,-3.5344,0;-.8815,.9982,0;-6.5411,-2.7827,0;.4376,-1.2537,0;-5.231,-.5097,0;-1.4131,-3.4176,0;-2.0559,-3.4171,0;-2.607,-1.0147,0;.8605,1.0048,0;-7.4093,-1.2642,0;-3.5449,-4.3481,0;

Duplicates ChEBI15649

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015500-0000015749/ChEBI15649.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015500-0000015749/ChEBI15649.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015500-0000015749/ChEBI15649.sdf

Formula	C₁₅H₁₂O₅
MW	272.26
InChIKey	QMXOFBXZEKTJIK-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	32
Number_Heavy_Atoms	20
Number_Rings	4
Number_Bonds	35
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	2
ONatoms	5
HB_Donor	3
HB_Acceptor	3
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	0.34
logP	1.8115
PSA	79.15
MR	69.7418
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-148.59492
PM7_Total_Energy_ev	-3480.15808
PM7_Electronic_Energy_ev	-23226.64979
PM7_Dipole_Debye	3.19945
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.173
PM7_LUMO_Energy_ev	-0.207
PM7_COSMO_Area_square_ang	266.02
PM7_COSMO_Volue_cubic_ang	295.61
PM7_Electron_Affinity_ev	0.207
PM7_Ionization_Energy_ev	9.173
PM7_Energy_Gap_ev	8.966
PM7_Global_Hardness_ev	4.483
PM7_Global_Softness_ev	0.2230649118893598
PM7_Chemical_Potential_ev	-4.69
PM7_Electronigativity_ev	4.69
PM7_Back_Donation_Energy_ev	-1.12075
PM7_Electrophilicity_ev	2.4532790542047738
OPENEYE_Name	(6~{a}~{S},11~{a}~{S})-6,11~{a}-dihydrobenzofuro[3,2-c]chromene-3,6~{a},9-triol
SMILES	c1cc(cc2c1C3C(c4ccc(cc4O3)O)(CO2)O)O
Canonical_SMILES	Oc1ccc2c(c1)OC[C@@]1([C@H]2Oc2c1ccc(c2)O)O
InChI	1/C15H12O5/c16-8-1-3-10-12(5-8)19-7-15(18)11-4-2-9(17)6-13(11)20-14(10)15/h1-6,14,16-18H,7H2
InChI_3D	1S/C15H12O5/c16-8-1-3-10-12(5-8)19-7-15(18)11-4-2-9(17)6-13(11)20-14(10)15/h1-6,14,16-18H,7H2/t14-,15+/m0/s1
AuxInfo	1/0/N:3,4,1,2,5,6,13,11,12,7,8,9,10,14,15,18,19,20,16,17/rA:32cCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHH/rB:;d1;d2;;;s1;s2;s5d7;s6d8;s3d5;s4d6;;s7;s8s13s14;s9s13;s10s14;s11;s12;s15;s1;s2;s3;s4;s5;s6;s13;s13;s14;s18;s19;s20;/rC:-1.7411,-.0096,0;-5.2332,-3.0344,0;-.8777,.4982,0;-6.1086,-2.5318,0;.0037,-1.0053,0;-5.232,-1.0097,0;-1.7353,-1.0096,0;-4.3605,-2.5303,0;-.8632,-1.5101,0;-4.3573,-1.5169,0;;-6.1103,-1.5144,0;-1.7342,-3.0343,0;-2.6075,-1.5147,0;-2.6094,-2.5281,0;-.8564,-2.5285,0;-3.489,-1.0017,0;.8633,.5048,0;-6.9762,-1.0142,0;-3.0619,-4.2186,0;-2.1758,.2374,0;-5.2325,-3.5344,0;-.8815,.9982,0;-6.5411,-2.7827,0;.4376,-1.2537,0;-5.231,-.5097,0;-1.4131,-3.4176,0;-2.0559,-3.4171,0;-2.607,-1.0147,0;.8605,1.0048,0;-7.4093,-1.2642,0;-3.5449,-4.3481,0;
Duplicates	ChEBI15649
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015500-0000015749/ChEBI15649.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015500-0000015749/ChEBI15649.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015500-0000015749/ChEBI15649.sdf