CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI1867 (407)

Formula C₁₇H₁₆O₅

MW 300.31

InChIKey YHSXPHNOIMTWTH-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 1.92

logP 3.0191

PSA 57.15

MR 79.658

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -131.61272

PM7_Total_Energy_ev -3778.86306

PM7_Electronic_Energy_ev -27000.86072

PM7_Dipole_Debye 2.76352

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.584

PM7_LUMO_Energy_ev 0.044

PM7_COSMO_Area_square_ang 303.65

PM7_COSMO_Volue_cubic_ang 334.44

PM7_Electron_Affinity_ev -0.044

PM7_Ionization_Energy_ev 8.584

PM7_Energy_Gap_ev 8.628

PM7_Global_Hardness_ev 4.314

PM7_Global_Softness_ev 0.23180343069077422

PM7_Chemical_Potential_ev -4.27

PM7_Electronigativity_ev 4.27

PM7_Back_Donation_Energy_ev -1.0785

PM7_Electrophilicity_ev 2.1132243857209088

OPENEYE_Name (6~{a}~{R},11~{a}~{R})-3,9-dimethoxy-6~{a},11~{a}-dihydro-6~{H}-benzofuro[3,2-c]chromen-4-ol

SMILES c1cc(cc2c1C3COc4c(ccc(c4O)OC)C3O2)OC

Canonical_SMILES COc1ccc2c(c1)O[C@@H]1[C@H]2COc2c1ccc(c2O)OC

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

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

AuxInfo 1/0/N:16,17,3,1,2,4,5,13,10,6,7,14,11,8,12,15,9,20,21,22,18,19/rA:38cCCCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHHHH/rB:;d1;d2;;s1;s2;s5d6;d7;s3d5;s4;s9d11;;s6s13;s7s14;;;s9s13;s8s15;s12;s10s16;s11s17;s1;s2;s3;s4;s5;s13;s13;s14;s15;s16;s16;s16;s17;s17;s17;s20;/rC:-5.2332,-3.0344,0;-1.7411,-.0096,0;-6.1086,-2.5318,0;-.8777,.4982,0;-5.232,-1.0097,0;-4.3605,-2.5303,0;-1.7353,-1.0096,0;-4.3573,-1.5169,0;-.8632,-1.5101,0;-6.1103,-1.5144,0;;.0037,-1.0053,0;-1.7342,-3.0343,0;-2.6094,-2.5281,0;-2.6075,-1.5147,0;-6.976,-.0142,0;1.732,.0095,0;-.8564,-2.5285,0;-3.489,-1.0017,0;.8716,-1.5021,0;-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;-1.4131,-3.4176,0;-2.0559,-3.4171,0;-3.1094,-2.5287,0;-2.607,-1.0147,0;-7.476,-.0141,0;-6.476,-.0143,0;-6.976,.4858,0;1.9796,.4439,0;1.4844,-.4248,0;2.1664,-.2381,0;.8734,-2.0021,0;

Duplicates ChEBI1867

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000001750-0000001999/ChEBI1867.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000001750-0000001999/ChEBI1867.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000001750-0000001999/ChEBI1867.sdf

Formula	C₁₇H₁₆O₅
MW	300.31
InChIKey	YHSXPHNOIMTWTH-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	1.92
logP	3.0191
PSA	57.15
MR	79.658
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-131.61272
PM7_Total_Energy_ev	-3778.86306
PM7_Electronic_Energy_ev	-27000.86072
PM7_Dipole_Debye	2.76352
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.584
PM7_LUMO_Energy_ev	0.044
PM7_COSMO_Area_square_ang	303.65
PM7_COSMO_Volue_cubic_ang	334.44
PM7_Electron_Affinity_ev	-0.044
PM7_Ionization_Energy_ev	8.584
PM7_Energy_Gap_ev	8.628
PM7_Global_Hardness_ev	4.314
PM7_Global_Softness_ev	0.23180343069077422
PM7_Chemical_Potential_ev	-4.27
PM7_Electronigativity_ev	4.27
PM7_Back_Donation_Energy_ev	-1.0785
PM7_Electrophilicity_ev	2.1132243857209088
OPENEYE_Name	(6~{a}~{R},11~{a}~{R})-3,9-dimethoxy-6~{a},11~{a}-dihydro-6~{H}-benzofuro[3,2-c]chromen-4-ol
SMILES	c1cc(cc2c1C3COc4c(ccc(c4O)OC)C3O2)OC
Canonical_SMILES	COc1ccc2c(c1)O[C@@H]1[C@H]2COc2c1ccc(c2O)OC
InChI	1/C17H16O5/c1-19-9-3-4-10-12-8-21-17-11(16(12)22-14(10)7-9)5-6-13(20-2)15(17)18/h3-7,12,16,18H,8H2,1-2H3
InChI_3D	1S/C17H16O5/c1-19-9-3-4-10-12-8-21-17-11(16(12)22-14(10)7-9)5-6-13(20-2)15(17)18/h3-7,12,16,18H,8H2,1-2H3/t12-,16-/m0/s1
AuxInfo	1/0/N:16,17,3,1,2,4,5,13,10,6,7,14,11,8,12,15,9,20,21,22,18,19/rA:38cCCCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHHHH/rB:;d1;d2;;s1;s2;s5d6;d7;s3d5;s4;s9d11;;s6s13;s7s14;;;s9s13;s8s15;s12;s10s16;s11s17;s1;s2;s3;s4;s5;s13;s13;s14;s15;s16;s16;s16;s17;s17;s17;s20;/rC:-5.2332,-3.0344,0;-1.7411,-.0096,0;-6.1086,-2.5318,0;-.8777,.4982,0;-5.232,-1.0097,0;-4.3605,-2.5303,0;-1.7353,-1.0096,0;-4.3573,-1.5169,0;-.8632,-1.5101,0;-6.1103,-1.5144,0;;.0037,-1.0053,0;-1.7342,-3.0343,0;-2.6094,-2.5281,0;-2.6075,-1.5147,0;-6.976,-.0142,0;1.732,.0095,0;-.8564,-2.5285,0;-3.489,-1.0017,0;.8716,-1.5021,0;-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;-1.4131,-3.4176,0;-2.0559,-3.4171,0;-3.1094,-2.5287,0;-2.607,-1.0147,0;-7.476,-.0141,0;-6.476,-.0143,0;-6.976,.4858,0;1.9796,.4439,0;1.4844,-.4248,0;2.1664,-.2381,0;.8734,-2.0021,0;
Duplicates	ChEBI1867
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000001750-0000001999/ChEBI1867.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000001750-0000001999/ChEBI1867.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000001750-0000001999/ChEBI1867.sdf