CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI9980 (4580)

Formula C₁₆H₁₄O₄

MW 270.28

InChIKey YCDZKMJZSGRQML-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 34

Number_Heavy_Atoms 20

Number_Rings 3

Number_Bonds 36

Rotat_Bonds 4

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 4

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 2.82

logP 3.8226

PSA 51.83

MR 76.657

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -84.05237

PM7_Total_Energy_ev -3333.61847

PM7_Electronic_Energy_ev -21928.09798

PM7_Dipole_Debye 2.48914

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.31

PM7_LUMO_Energy_ev -0.614

PM7_COSMO_Area_square_ang 289.76

PM7_COSMO_Volue_cubic_ang 316.68

PM7_Electron_Affinity_ev 0.614

PM7_Ionization_Energy_ev 8.31

PM7_Energy_Gap_ev 7.696

PM7_Global_Hardness_ev 3.848

PM7_Global_Softness_ev 0.2598752598752599

PM7_Chemical_Potential_ev -4.462

PM7_Electronigativity_ev 4.462

PM7_Back_Donation_Energy_ev -0.962

PM7_Electrophilicity_ev 2.5869859667359667

OPENEYE_Name 3-methoxy-4-(6-methoxybenzofuran-2-yl)phenol

SMILES c1cc(cc2c1cc(o2)c3ccc(cc3OC)O)OC

Canonical_SMILES COc1cc(O)ccc1c1cc2c(o1)cc(cc2)OC

InChI 1/C16H14O4/c1-18-12-5-3-10-7-16(20-14(10)9-12)13-6-4-11(17)8-15(13)19-2/h3-9,17H,1-2H3

InChI_3D 1S/C16H14O4/c1-18-12-5-3-10-7-16(20-14(10)9-12)13-6-4-11(17)8-15(13)19-2/h3-9,17H,1-2H3

AuxInfo 1/0/N:15,16,1,4,3,2,5,7,6,8,12,11,9,10,13,14,18,19,20,17/rA:34nCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHH/rB:;d1;d2;;;;s1s5;s2;s6d8;s3d6;s4d7;s7d9;d5s9;;;s10s14;s12;s11s15;s13s16;s1;s2;s3;s4;s5;s6;s7;s15;s15;s15;s16;s16;s16;s18;/rC:.868,-.4978,0;4.7859,-.3696,0;;5.7859,-.3696,0;2.6938,-.3125,0;.868,1.5138,0;5.7909,1.3655,0;1.736,-.0012,0;4.2858,.5024,0;1.736,1.0058,0;0,1.0058,0;6.2909,.4935,0;4.7858,1.3743,0;3.2858,.5023,0;-1.732,1.0007,0;4.7908,3.1064,0;2.6938,1.3169,0;7.2909,.4892,0;-.8675,1.5032,0;4.2883,2.2418,0;.8677,-.9978,0;4.5353,-.8023,0;-.4327,-.2506,0;6.0347,-.8033,0;2.8483,-.788,0;.868,2.0138,0;6.0434,1.7971,0;-1.4808,.5684,0;-1.9833,1.433,0;-2.1643,.7494,0;5.223,2.8551,0;4.3585,3.3576,0;5.042,3.5387,0;7.5428,.9211,0;

Duplicates ChEBI9980

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009750-0000009999/ChEBI9980.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009750-0000009999/ChEBI9980.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009750-0000009999/ChEBI9980.sdf

Formula	C₁₆H₁₄O₄
MW	270.28
InChIKey	YCDZKMJZSGRQML-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	34
Number_Heavy_Atoms	20
Number_Rings	3
Number_Bonds	36
Rotat_Bonds	4
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	4
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	2.82
logP	3.8226
PSA	51.83
MR	76.657
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-84.05237
PM7_Total_Energy_ev	-3333.61847
PM7_Electronic_Energy_ev	-21928.09798
PM7_Dipole_Debye	2.48914
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.31
PM7_LUMO_Energy_ev	-0.614
PM7_COSMO_Area_square_ang	289.76
PM7_COSMO_Volue_cubic_ang	316.68
PM7_Electron_Affinity_ev	0.614
PM7_Ionization_Energy_ev	8.31
PM7_Energy_Gap_ev	7.696
PM7_Global_Hardness_ev	3.848
PM7_Global_Softness_ev	0.2598752598752599
PM7_Chemical_Potential_ev	-4.462
PM7_Electronigativity_ev	4.462
PM7_Back_Donation_Energy_ev	-0.962
PM7_Electrophilicity_ev	2.5869859667359667
OPENEYE_Name	3-methoxy-4-(6-methoxybenzofuran-2-yl)phenol
SMILES	c1cc(cc2c1cc(o2)c3ccc(cc3OC)O)OC
Canonical_SMILES	COc1cc(O)ccc1c1cc2c(o1)cc(cc2)OC
InChI	1/C16H14O4/c1-18-12-5-3-10-7-16(20-14(10)9-12)13-6-4-11(17)8-15(13)19-2/h3-9,17H,1-2H3
InChI_3D	1S/C16H14O4/c1-18-12-5-3-10-7-16(20-14(10)9-12)13-6-4-11(17)8-15(13)19-2/h3-9,17H,1-2H3
AuxInfo	1/0/N:15,16,1,4,3,2,5,7,6,8,12,11,9,10,13,14,18,19,20,17/rA:34nCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHH/rB:;d1;d2;;;;s1s5;s2;s6d8;s3d6;s4d7;s7d9;d5s9;;;s10s14;s12;s11s15;s13s16;s1;s2;s3;s4;s5;s6;s7;s15;s15;s15;s16;s16;s16;s18;/rC:.868,-.4978,0;4.7859,-.3696,0;;5.7859,-.3696,0;2.6938,-.3125,0;.868,1.5138,0;5.7909,1.3655,0;1.736,-.0012,0;4.2858,.5024,0;1.736,1.0058,0;0,1.0058,0;6.2909,.4935,0;4.7858,1.3743,0;3.2858,.5023,0;-1.732,1.0007,0;4.7908,3.1064,0;2.6938,1.3169,0;7.2909,.4892,0;-.8675,1.5032,0;4.2883,2.2418,0;.8677,-.9978,0;4.5353,-.8023,0;-.4327,-.2506,0;6.0347,-.8033,0;2.8483,-.788,0;.868,2.0138,0;6.0434,1.7971,0;-1.4808,.5684,0;-1.9833,1.433,0;-2.1643,.7494,0;5.223,2.8551,0;4.3585,3.3576,0;5.042,3.5387,0;7.5428,.9211,0;
Duplicates	ChEBI9980
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009750-0000009999/ChEBI9980.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009750-0000009999/ChEBI9980.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009750-0000009999/ChEBI9980.sdf