CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI6994 (3179)

Formula C₁₆H₁₄O₅

MW 286.28

InChIKey DCCBMAKQGXCAQH-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 35

Number_Heavy_Atoms 21

Number_Rings 3

Number_Bonds 37

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 5

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 1.94

logP 3.5282

PSA 72.06

MR 78.68

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -129.39114

PM7_Total_Energy_ev -3629.1042

PM7_Electronic_Energy_ev -23645.57773

PM7_Dipole_Debye 1.60174

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.577

PM7_LUMO_Energy_ev -0.894

PM7_COSMO_Area_square_ang 303.93

PM7_COSMO_Volue_cubic_ang 326.61

PM7_Electron_Affinity_ev 0.894

PM7_Ionization_Energy_ev 8.577

PM7_Energy_Gap_ev 7.683

PM7_Global_Hardness_ev 3.8415

PM7_Global_Softness_ev 0.2603149811271639

PM7_Chemical_Potential_ev -4.7355

PM7_Electronigativity_ev 4.7355

PM7_Back_Donation_Energy_ev -0.960375

PM7_Electrophilicity_ev 2.918776552128075

OPENEYE_Name 5-(4,6-dimethoxybenzofuran-2-yl)benzene-1,3-diol

SMILES c1c2c(cc(cc2OC)OC)oc1c3cc(cc(c3)O)O

Canonical_SMILES COc1cc(OC)cc2c1cc(o2)c1cc(O)cc(c1)O

InChI 1/C16H14O5/c1-19-12-6-15(20-2)13-8-14(21-16(13)7-12)9-3-10(17)5-11(18)4-9/h3-8,17-18H,1-2H3

InChI_3D 1S/C16H14O5/c1-19-12-6-15(20-2)13-8-14(21-16(13)7-12)9-3-10(17)5-11(18)4-9/h3-8,17-18H,1-2H3

AuxInfo 1/0/N:15,16,2,3,5,6,4,1,8,10,11,12,7,14,13,9,18,19,20,21,17/E:(3,4)(10,11)(17,18)/rA:35nCCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHH/rB:;;;;;s1;d2s3;d4s7;s2d5;d3s5;s4d6;s6d7;d1s8;;;s9s14;s10;s11;s12s15;s13s16;s1;s2;s3;s4;s5;s6;s15;s15;s15;s16;s16;s16;s18;s19;/rC:2.6938,-.3125,0;4.7871,-.3629,0;4.7896,1.3722,0;.868,1.5138,0;6.291,.5026,0;;1.736,-.0012,0;4.2858,.5024,0;1.736,1.0058,0;5.7871,-.3672,0;5.7947,1.3767,0;0,1.0058,0;.868,-.4978,0;3.2858,.5023,0;-.8705,2.5032,0;1.7332,-1.9983,0;2.6938,1.3169,0;6.2847,-1.2347,0;6.296,2.242,0;-.8675,1.5032,0;.8675,-1.4978,0;2.8483,-.788,0;4.5365,-.7956,0;4.5389,1.8048,0;.868,2.0138,0;6.791,.5004,0;-.4327,-.2506,0;-.3705,2.5047,0;-1.3704,2.5018,0;-.8719,3.0032,0;1.9835,-1.5654,0;1.483,-2.4311,0;2.1661,-2.2485,0;6.7847,-1.2361,0;6.0466,2.6754,0;

Duplicates ChEBI6994

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/ChEBI6994.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/ChEBI6994.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/ChEBI6994.sdf

Formula	C₁₆H₁₄O₅
MW	286.28
InChIKey	DCCBMAKQGXCAQH-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	35
Number_Heavy_Atoms	21
Number_Rings	3
Number_Bonds	37
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	5
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	1.94
logP	3.5282
PSA	72.06
MR	78.68
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-129.39114
PM7_Total_Energy_ev	-3629.1042
PM7_Electronic_Energy_ev	-23645.57773
PM7_Dipole_Debye	1.60174
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.577
PM7_LUMO_Energy_ev	-0.894
PM7_COSMO_Area_square_ang	303.93
PM7_COSMO_Volue_cubic_ang	326.61
PM7_Electron_Affinity_ev	0.894
PM7_Ionization_Energy_ev	8.577
PM7_Energy_Gap_ev	7.683
PM7_Global_Hardness_ev	3.8415
PM7_Global_Softness_ev	0.2603149811271639
PM7_Chemical_Potential_ev	-4.7355
PM7_Electronigativity_ev	4.7355
PM7_Back_Donation_Energy_ev	-0.960375
PM7_Electrophilicity_ev	2.918776552128075
OPENEYE_Name	5-(4,6-dimethoxybenzofuran-2-yl)benzene-1,3-diol
SMILES	c1c2c(cc(cc2OC)OC)oc1c3cc(cc(c3)O)O
Canonical_SMILES	COc1cc(OC)cc2c1cc(o2)c1cc(O)cc(c1)O
InChI	1/C16H14O5/c1-19-12-6-15(20-2)13-8-14(21-16(13)7-12)9-3-10(17)5-11(18)4-9/h3-8,17-18H,1-2H3
InChI_3D	1S/C16H14O5/c1-19-12-6-15(20-2)13-8-14(21-16(13)7-12)9-3-10(17)5-11(18)4-9/h3-8,17-18H,1-2H3
AuxInfo	1/0/N:15,16,2,3,5,6,4,1,8,10,11,12,7,14,13,9,18,19,20,21,17/E:(3,4)(10,11)(17,18)/rA:35nCCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHH/rB:;;;;;s1;d2s3;d4s7;s2d5;d3s5;s4d6;s6d7;d1s8;;;s9s14;s10;s11;s12s15;s13s16;s1;s2;s3;s4;s5;s6;s15;s15;s15;s16;s16;s16;s18;s19;/rC:2.6938,-.3125,0;4.7871,-.3629,0;4.7896,1.3722,0;.868,1.5138,0;6.291,.5026,0;;1.736,-.0012,0;4.2858,.5024,0;1.736,1.0058,0;5.7871,-.3672,0;5.7947,1.3767,0;0,1.0058,0;.868,-.4978,0;3.2858,.5023,0;-.8705,2.5032,0;1.7332,-1.9983,0;2.6938,1.3169,0;6.2847,-1.2347,0;6.296,2.242,0;-.8675,1.5032,0;.8675,-1.4978,0;2.8483,-.788,0;4.5365,-.7956,0;4.5389,1.8048,0;.868,2.0138,0;6.791,.5004,0;-.4327,-.2506,0;-.3705,2.5047,0;-1.3704,2.5018,0;-.8719,3.0032,0;1.9835,-1.5654,0;1.483,-2.4311,0;2.1661,-2.2485,0;6.7847,-1.2361,0;6.0466,2.6754,0;
Duplicates	ChEBI6994
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/ChEBI6994.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/ChEBI6994.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/ChEBI6994.sdf