CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI118 (22)

Formula C₁₇H₁₆O₅

MW 300.31

InChIKey QXSOYBBYHNOUSH-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 38

Number_Heavy_Atoms 22

Number_Rings 4

Number_Bonds 41

Rotat_Bonds 3

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 5

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 1.69

logP 3.0191

PSA 57.15

MR 79.658

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -135.12461

PM7_Total_Energy_ev -3779.0338

PM7_Electronic_Energy_ev -27071.66991

PM7_Dipole_Debye 3.72163

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.687

PM7_LUMO_Energy_ev 0.015

PM7_COSMO_Area_square_ang 304.51

PM7_COSMO_Volue_cubic_ang 338.4

PM7_Electron_Affinity_ev -0.015

PM7_Ionization_Energy_ev 8.687

PM7_Energy_Gap_ev 8.702

PM7_Global_Hardness_ev 4.351

PM7_Global_Softness_ev 0.22983222247759136

PM7_Chemical_Potential_ev -4.336

PM7_Electronigativity_ev 4.336

PM7_Back_Donation_Energy_ev -1.08775

PM7_Electrophilicity_ev 2.160525856125029

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

SMILES c1cc(cc2c1C3COc4cc(c(cc4C3O2)OC)OC)O

Canonical_SMILES COc1cc2c(cc1OC)OC[C@@H]1[C@H]2Oc2c1ccc(c2)O

InChI 1/C17H16O5/c1-19-15-6-11-13(7-16(15)20-2)21-8-12-10-4-3-9(18)5-14(10)22-17(11)12/h3-7,12,17-18H,8H2,1-2H3

InChI_3D 1S/C17H16O5/c1-19-15-6-11-13(7-16(15)20-2)21-8-12-10-4-3-9(18)5-14(10)22-17(11)12/h3-7,12,17-18H,8H2,1-2H3/t12-,17-/m0/s1

AuxInfo 1/0/N:16,17,2,1,4,3,5,13,10,6,7,14,9,8,11,12,15,20,21,22,18,19/rA:38cCCCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHHHH/rB:d1;;;;s1;d3;s4d6;d5s7;s2d4;s3;s5d11;;s6s13;s7s14;;;s9s13;s8s15;s10;s11s16;s12s17;s1;s2;s3;s4;s5;s13;s13;s14;s15;s16;s16;s16;s17;s17;s17;s20;/rC:-5.2332,-3.0344,0;-6.1086,-2.5318,0;-1.7411,-.0096,0;-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;-.8777,.4982,0;;-1.7342,-3.0343,0;-2.6094,-2.5281,0;-2.6075,-1.5147,0;-1.7552,1.9915,0;1.732,.0095,0;-.8564,-2.5285,0;-3.489,-1.0017,0;-6.9762,-1.0142,0;-.8854,1.4982,0;.8633,.5048,0;-5.2325,-3.5344,0;-6.5411,-2.7827,0;-2.1758,.2374,0;-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;-2.0019,1.5566,0;-2.1902,2.2382,0;-1.5086,2.4264,0;1.4844,-.4248,0;1.9796,.4439,0;2.1664,-.2381,0;-7.4093,-1.2642,0;

Duplicates ChEBI118

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000000000-0000000249/ChEBI118.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000000000-0000000249/ChEBI118.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000000000-0000000249/ChEBI118.sdf

Formula	C₁₇H₁₆O₅
MW	300.31
InChIKey	QXSOYBBYHNOUSH-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	38
Number_Heavy_Atoms	22
Number_Rings	4
Number_Bonds	41
Rotat_Bonds	3
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	5
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	1.69
logP	3.0191
PSA	57.15
MR	79.658
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-135.12461
PM7_Total_Energy_ev	-3779.0338
PM7_Electronic_Energy_ev	-27071.66991
PM7_Dipole_Debye	3.72163
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.687
PM7_LUMO_Energy_ev	0.015
PM7_COSMO_Area_square_ang	304.51
PM7_COSMO_Volue_cubic_ang	338.4
PM7_Electron_Affinity_ev	-0.015
PM7_Ionization_Energy_ev	8.687
PM7_Energy_Gap_ev	8.702
PM7_Global_Hardness_ev	4.351
PM7_Global_Softness_ev	0.22983222247759136
PM7_Chemical_Potential_ev	-4.336
PM7_Electronigativity_ev	4.336
PM7_Back_Donation_Energy_ev	-1.08775
PM7_Electrophilicity_ev	2.160525856125029
OPENEYE_Name	(6~{a}~{R},11~{a}~{R})-2,3-dimethoxy-6~{a},11~{a}-dihydro-6~{H}-benzofuro[3,2-c]chromen-9-ol
SMILES	c1cc(cc2c1C3COc4cc(c(cc4C3O2)OC)OC)O
Canonical_SMILES	COc1cc2c(cc1OC)OC[C@@H]1[C@H]2Oc2c1ccc(c2)O
InChI	1/C17H16O5/c1-19-15-6-11-13(7-16(15)20-2)21-8-12-10-4-3-9(18)5-14(10)22-17(11)12/h3-7,12,17-18H,8H2,1-2H3
InChI_3D	1S/C17H16O5/c1-19-15-6-11-13(7-16(15)20-2)21-8-12-10-4-3-9(18)5-14(10)22-17(11)12/h3-7,12,17-18H,8H2,1-2H3/t12-,17-/m0/s1
AuxInfo	1/0/N:16,17,2,1,4,3,5,13,10,6,7,14,9,8,11,12,15,20,21,22,18,19/rA:38cCCCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHHHH/rB:d1;;;;s1;d3;s4d6;d5s7;s2d4;s3;s5d11;;s6s13;s7s14;;;s9s13;s8s15;s10;s11s16;s12s17;s1;s2;s3;s4;s5;s13;s13;s14;s15;s16;s16;s16;s17;s17;s17;s20;/rC:-5.2332,-3.0344,0;-6.1086,-2.5318,0;-1.7411,-.0096,0;-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;-.8777,.4982,0;;-1.7342,-3.0343,0;-2.6094,-2.5281,0;-2.6075,-1.5147,0;-1.7552,1.9915,0;1.732,.0095,0;-.8564,-2.5285,0;-3.489,-1.0017,0;-6.9762,-1.0142,0;-.8854,1.4982,0;.8633,.5048,0;-5.2325,-3.5344,0;-6.5411,-2.7827,0;-2.1758,.2374,0;-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;-2.0019,1.5566,0;-2.1902,2.2382,0;-1.5086,2.4264,0;1.4844,-.4248,0;1.9796,.4439,0;2.1664,-.2381,0;-7.4093,-1.2642,0;
Duplicates	ChEBI118
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000000000-0000000249/ChEBI118.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000000000-0000000249/ChEBI118.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000000000-0000000249/ChEBI118.sdf