CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI2920 (912)

Formula C₁₄H₁₄O₃

MW 230.26

InChIKey KCKBEANTNJGRCV-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 31

Number_Heavy_Atoms 17

Number_Rings 2

Number_Bonds 32

Rotat_Bonds 4

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 3

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 3.09

logP 3.0764

PSA 38.69

MR 66.885

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -66.78207

PM7_Total_Energy_ev -2793.18347

PM7_Electronic_Energy_ev -17439.00572

PM7_Dipole_Debye 2.76375

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.478

PM7_LUMO_Energy_ev -0.222

PM7_COSMO_Area_square_ang 264.06

PM7_COSMO_Volue_cubic_ang 274.72

PM7_Electron_Affinity_ev 0.222

PM7_Ionization_Energy_ev 8.478

PM7_Energy_Gap_ev 8.256

PM7_Global_Hardness_ev 4.128

PM7_Global_Softness_ev 0.24224806201550386

PM7_Chemical_Potential_ev -4.35

PM7_Electronigativity_ev 4.35

PM7_Back_Donation_Energy_ev -1.032

PM7_Electrophilicity_ev 2.291969476744186

OPENEYE_Name 2,6-dimethoxy-4-phenyl-phenol

SMILES c1ccc(cc1)c2cc(c(c(c2)OC)O)OC

Canonical_SMILES COc1cc(cc(c1O)OC)c1ccccc1

InChI 1/C14H14O3/c1-16-12-8-11(9-13(17-2)14(12)15)10-6-4-3-5-7-10/h3-9,15H,1-2H3

InChI_3D 1S/C14H14O3/c1-16-12-8-11(9-13(17-2)14(12)15)10-6-4-3-5-7-10/h3-9,15H,1-2H3

AuxInfo 1/0/N:13,14,1,2,3,4,5,6,7,8,9,10,11,12,15,16,17/E:(1,2)(4,5)(6,7)(8,9)(12,13)(16,17)/rA:31nCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d4s5;d6s7s8;s6;d7;d10s11;;;s12;s10s13;s11s14;s1;s2;s3;s4;s5;s6;s7;s13;s13;s13;s14;s14;s14;s15;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-.8675,3.5079,0;.8675,3.5079,0;0,2.0104,0;0,3.0104,0;-.8675,4.5131,0;.8675,4.5131,0;0,5.0208,0;-2.5995,4.508,0;2.5995,4.508,0;0,6.0208,0;-1.735,5.0105,0;1.735,5.0105,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-1.3001,3.2573,0;1.3001,3.2573,0;-2.3483,4.0757,0;-2.8508,4.9403,0;-3.0318,4.2567,0;2.3483,4.0757,0;2.8508,4.9403,0;3.0318,4.2567,0;-.433,6.2708,0;

Duplicates ChEBI2920

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/ChEBI2920.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/ChEBI2920.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/ChEBI2920.sdf

Formula	C₁₄H₁₄O₃
MW	230.26
InChIKey	KCKBEANTNJGRCV-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	31
Number_Heavy_Atoms	17
Number_Rings	2
Number_Bonds	32
Rotat_Bonds	4
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	3
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	3.09
logP	3.0764
PSA	38.69
MR	66.885
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-66.78207
PM7_Total_Energy_ev	-2793.18347
PM7_Electronic_Energy_ev	-17439.00572
PM7_Dipole_Debye	2.76375
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.478
PM7_LUMO_Energy_ev	-0.222
PM7_COSMO_Area_square_ang	264.06
PM7_COSMO_Volue_cubic_ang	274.72
PM7_Electron_Affinity_ev	0.222
PM7_Ionization_Energy_ev	8.478
PM7_Energy_Gap_ev	8.256
PM7_Global_Hardness_ev	4.128
PM7_Global_Softness_ev	0.24224806201550386
PM7_Chemical_Potential_ev	-4.35
PM7_Electronigativity_ev	4.35
PM7_Back_Donation_Energy_ev	-1.032
PM7_Electrophilicity_ev	2.291969476744186
OPENEYE_Name	2,6-dimethoxy-4-phenyl-phenol
SMILES	c1ccc(cc1)c2cc(c(c(c2)OC)O)OC
Canonical_SMILES	COc1cc(cc(c1O)OC)c1ccccc1
InChI	1/C14H14O3/c1-16-12-8-11(9-13(17-2)14(12)15)10-6-4-3-5-7-10/h3-9,15H,1-2H3
InChI_3D	1S/C14H14O3/c1-16-12-8-11(9-13(17-2)14(12)15)10-6-4-3-5-7-10/h3-9,15H,1-2H3
AuxInfo	1/0/N:13,14,1,2,3,4,5,6,7,8,9,10,11,12,15,16,17/E:(1,2)(4,5)(6,7)(8,9)(12,13)(16,17)/rA:31nCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d4s5;d6s7s8;s6;d7;d10s11;;;s12;s10s13;s11s14;s1;s2;s3;s4;s5;s6;s7;s13;s13;s13;s14;s14;s14;s15;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-.8675,3.5079,0;.8675,3.5079,0;0,2.0104,0;0,3.0104,0;-.8675,4.5131,0;.8675,4.5131,0;0,5.0208,0;-2.5995,4.508,0;2.5995,4.508,0;0,6.0208,0;-1.735,5.0105,0;1.735,5.0105,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-1.3001,3.2573,0;1.3001,3.2573,0;-2.3483,4.0757,0;-2.8508,4.9403,0;-3.0318,4.2567,0;2.3483,4.0757,0;2.8508,4.9403,0;3.0318,4.2567,0;-.433,6.2708,0;
Duplicates	ChEBI2920
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/ChEBI2920.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/ChEBI2920.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/ChEBI2920.sdf