CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI15648 (5053)

Formula C₁₅H₁₂O₄

MW 256.26

InChIKey ODMIEGVTNZNSLD-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 31

Number_Heavy_Atoms 19

Number_Rings 4

Number_Bonds 34

Rotat_Bonds 2

Unbranched_Chain 1

Chiral_Centers 2

ONatoms 4

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 0.87

logP 2.7075

PSA 58.92

MR 68.697

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -107.88844

PM7_Total_Energy_ev -3184.90482

PM7_Electronic_Energy_ev -20883.36603

PM7_Dipole_Debye 3.81606

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.983

PM7_LUMO_Energy_ev -0.03

PM7_COSMO_Area_square_ang 257.66

PM7_COSMO_Volue_cubic_ang 282.79

PM7_Electron_Affinity_ev 0.03

PM7_Ionization_Energy_ev 8.983

PM7_Energy_Gap_ev 8.953

PM7_Global_Hardness_ev 4.4765

PM7_Global_Softness_ev 0.22338880822070814

PM7_Chemical_Potential_ev -4.5065

PM7_Electronigativity_ev 4.5065

PM7_Back_Donation_Energy_ev -1.119125

PM7_Electrophilicity_ev 2.2683505249636995

OPENEYE_Name (6~{a}~{R},11~{a}~{R})-6~{a},11~{a}-dihydro-6~{H}-benzofuro[3,2-c]chromene-3,9-diol

SMILES c1cc(cc2c1C3COc4cc(ccc4C3O2)O)O

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

InChI 1/C15H12O4/c16-8-2-4-11-13(5-8)18-7-12-10-3-1-9(17)6-14(10)19-15(11)12/h1-6,12,15-17H,7H2

InChI_3D 1S/C15H12O4/c16-8-2-4-11-13(5-8)18-7-12-10-3-1-9(17)6-14(10)19-15(11)12/h1-6,12,15-17H,7H2/t12-,15-/m0/s1

AuxInfo 1/0/N:3,4,1,2,6,5,13,12,11,7,8,14,10,9,15,19,18,16,17/rA:31cCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHH/rB:;d1;d2;;;s1;s2;s5d7;s6d8;s3d5;s4d6;;s7s13;s8s14;s10s13;s9s15;s11;s12;s1;s2;s3;s4;s5;s6;s13;s13;s14;s15;s18;s19;/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;-4.3573,-1.5169,0;-.8632,-1.5101,0;-6.1103,-1.5144,0;;-1.7342,-3.0343,0;-2.6094,-2.5281,0;-2.6075,-1.5147,0;-.8564,-2.5285,0;-3.489,-1.0017,0;-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;-1.4131,-3.4176,0;-2.0559,-3.4171,0;-3.1094,-2.5287,0;-2.607,-1.0147,0;-7.4093,-1.2642,0;.8605,1.0048,0;

Duplicates ChEBI15648

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015500-0000015749/ChEBI15648.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015500-0000015749/ChEBI15648.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015500-0000015749/ChEBI15648.sdf

Formula	C₁₅H₁₂O₄
MW	256.26
InChIKey	ODMIEGVTNZNSLD-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	31
Number_Heavy_Atoms	19
Number_Rings	4
Number_Bonds	34
Rotat_Bonds	2
Unbranched_Chain	1
Chiral_Centers	2
ONatoms	4
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	0.87
logP	2.7075
PSA	58.92
MR	68.697
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-107.88844
PM7_Total_Energy_ev	-3184.90482
PM7_Electronic_Energy_ev	-20883.36603
PM7_Dipole_Debye	3.81606
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.983
PM7_LUMO_Energy_ev	-0.03
PM7_COSMO_Area_square_ang	257.66
PM7_COSMO_Volue_cubic_ang	282.79
PM7_Electron_Affinity_ev	0.03
PM7_Ionization_Energy_ev	8.983
PM7_Energy_Gap_ev	8.953
PM7_Global_Hardness_ev	4.4765
PM7_Global_Softness_ev	0.22338880822070814
PM7_Chemical_Potential_ev	-4.5065
PM7_Electronigativity_ev	4.5065
PM7_Back_Donation_Energy_ev	-1.119125
PM7_Electrophilicity_ev	2.2683505249636995
OPENEYE_Name	(6~{a}~{R},11~{a}~{R})-6~{a},11~{a}-dihydro-6~{H}-benzofuro[3,2-c]chromene-3,9-diol
SMILES	c1cc(cc2c1C3COc4cc(ccc4C3O2)O)O
Canonical_SMILES	Oc1ccc2c(c1)OC[C@@H]1[C@H]2Oc2c1ccc(c2)O
InChI	1/C15H12O4/c16-8-2-4-11-13(5-8)18-7-12-10-3-1-9(17)6-14(10)19-15(11)12/h1-6,12,15-17H,7H2
InChI_3D	1S/C15H12O4/c16-8-2-4-11-13(5-8)18-7-12-10-3-1-9(17)6-14(10)19-15(11)12/h1-6,12,15-17H,7H2/t12-,15-/m0/s1
AuxInfo	1/0/N:3,4,1,2,6,5,13,12,11,7,8,14,10,9,15,19,18,16,17/rA:31cCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHH/rB:;d1;d2;;;s1;s2;s5d7;s6d8;s3d5;s4d6;;s7s13;s8s14;s10s13;s9s15;s11;s12;s1;s2;s3;s4;s5;s6;s13;s13;s14;s15;s18;s19;/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;-4.3573,-1.5169,0;-.8632,-1.5101,0;-6.1103,-1.5144,0;;-1.7342,-3.0343,0;-2.6094,-2.5281,0;-2.6075,-1.5147,0;-.8564,-2.5285,0;-3.489,-1.0017,0;-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;-1.4131,-3.4176,0;-2.0559,-3.4171,0;-3.1094,-2.5287,0;-2.607,-1.0147,0;-7.4093,-1.2642,0;.8605,1.0048,0;
Duplicates	ChEBI15648
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015500-0000015749/ChEBI15648.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015500-0000015749/ChEBI15648.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015500-0000015749/ChEBI15648.sdf