CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI2727 (791)

Formula C₁₅H₁₀O₄

MW 254.24

InChIKey WYIDBNAGSMCMET-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 29

Number_Heavy_Atoms 19

Number_Rings 4

Number_Bonds 32

Rotat_Bonds 2

Unbranched_Chain 1

Chiral_Centers 0

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 1.68

logP 3.4034

PSA 62.83

MR 70.233

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -84.6568

PM7_Total_Energy_ev -3157.28012

PM7_Electronic_Energy_ev -19645.33256

PM7_Dipole_Debye 1.16246

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -8.342

PM7_LUMO_Energy_ev -0.794

PM7_COSMO_Area_square_ang 256.8

PM7_COSMO_Volue_cubic_ang 276.47

PM7_Electron_Affinity_ev 0.794

PM7_Ionization_Energy_ev 8.342

PM7_Energy_Gap_ev 7.548

PM7_Global_Hardness_ev 3.774

PM7_Global_Softness_ev 0.2649708532061473

PM7_Chemical_Potential_ev -4.568

PM7_Electronigativity_ev 4.568

PM7_Back_Donation_Energy_ev -0.9435

PM7_Electrophilicity_ev 2.7645235824059355

OPENEYE_Name 6~{H}-benzofuro[3,2-c]chromene-3,9-diol

SMILES c1cc(cc2c1c3c(o2)-c4ccc(cc4OC3)O)O

Canonical_SMILES Oc1ccc2c(c1)OCc1c2oc2c1ccc(c2)O

InChI 1/C15H10O4/c16-8-2-4-11-13(5-8)18-7-12-10-3-1-9(17)6-14(10)19-15(11)12/h1-6,16-17H,7H2

InChI_3D 1S/C15H10O4/c16-8-2-4-11-13(5-8)18-7-12-10-3-1-9(17)6-14(10)19-15(11)12/h1-6,16-17H,7H2

AuxInfo 1/0/N:3,4,1,2,6,5,15,13,12,7,8,9,11,10,14,19,18,17,16/rA:29nCCCCCCCCCCCCCCCOOOOHHHHHHHHHH/rB:;d1;d2;;;s1;s2;s7;s5d7;s6d8;s3d5;s4d6;s8d9;s9;s10s14;s11s15;s12;s13;s1;s2;s3;s4;s5;s6;s15;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;-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;-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;-1.4131,-3.4176,0;-2.0559,-3.4171,0;-7.4093,-1.2642,0;.8605,1.0048,0;

Duplicates ChEBI2727

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/ChEBI2727.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/ChEBI2727.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/ChEBI2727.sdf

Formula	C₁₅H₁₀O₄
MW	254.24
InChIKey	WYIDBNAGSMCMET-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	29
Number_Heavy_Atoms	19
Number_Rings	4
Number_Bonds	32
Rotat_Bonds	2
Unbranched_Chain	1
Chiral_Centers	0
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	1.68
logP	3.4034
PSA	62.83
MR	70.233
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-84.6568
PM7_Total_Energy_ev	-3157.28012
PM7_Electronic_Energy_ev	-19645.33256
PM7_Dipole_Debye	1.16246
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-8.342
PM7_LUMO_Energy_ev	-0.794
PM7_COSMO_Area_square_ang	256.8
PM7_COSMO_Volue_cubic_ang	276.47
PM7_Electron_Affinity_ev	0.794
PM7_Ionization_Energy_ev	8.342
PM7_Energy_Gap_ev	7.548
PM7_Global_Hardness_ev	3.774
PM7_Global_Softness_ev	0.2649708532061473
PM7_Chemical_Potential_ev	-4.568
PM7_Electronigativity_ev	4.568
PM7_Back_Donation_Energy_ev	-0.9435
PM7_Electrophilicity_ev	2.7645235824059355
OPENEYE_Name	6~{H}-benzofuro[3,2-c]chromene-3,9-diol
SMILES	c1cc(cc2c1c3c(o2)-c4ccc(cc4OC3)O)O
Canonical_SMILES	Oc1ccc2c(c1)OCc1c2oc2c1ccc(c2)O
InChI	1/C15H10O4/c16-8-2-4-11-13(5-8)18-7-12-10-3-1-9(17)6-14(10)19-15(11)12/h1-6,16-17H,7H2
InChI_3D	1S/C15H10O4/c16-8-2-4-11-13(5-8)18-7-12-10-3-1-9(17)6-14(10)19-15(11)12/h1-6,16-17H,7H2
AuxInfo	1/0/N:3,4,1,2,6,5,15,13,12,7,8,9,11,10,14,19,18,17,16/rA:29nCCCCCCCCCCCCCCCOOOOHHHHHHHHHH/rB:;d1;d2;;;s1;s2;s7;s5d7;s6d8;s3d5;s4d6;s8d9;s9;s10s14;s11s15;s12;s13;s1;s2;s3;s4;s5;s6;s15;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;-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;-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;-1.4131,-3.4176,0;-2.0559,-3.4171,0;-7.4093,-1.2642,0;.8605,1.0048,0;
Duplicates	ChEBI2727
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/ChEBI2727.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/ChEBI2727.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/ChEBI2727.sdf