CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI4041 (1639)

Formula C₁₅H₁₆O₄

MW 260.29

InChIKey KXXZLMLLYMPYJE-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 35

Number_Heavy_Atoms 19

Number_Rings 2

Number_Bonds 36

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 4

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 2.35

logP 3.5155

PSA 58.92

MR 73.428

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -129.46753

PM7_Total_Energy_ev -3239.13336

PM7_Electronic_Energy_ev -21429.05859

PM7_Dipole_Debye 4.21354

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.781

PM7_LUMO_Energy_ev -0.05

PM7_COSMO_Area_square_ang 288.36

PM7_COSMO_Volue_cubic_ang 314.59

PM7_Electron_Affinity_ev 0.05

PM7_Ionization_Energy_ev 8.781

PM7_Energy_Gap_ev 8.731

PM7_Global_Hardness_ev 4.3655

PM7_Global_Softness_ev 0.2290688351849731

PM7_Chemical_Potential_ev -4.4155

PM7_Electronigativity_ev 4.4155

PM7_Back_Donation_Energy_ev -1.091375

PM7_Electrophilicity_ev 2.2330363360439813

OPENEYE_Name 2-(3-hydroxy-5-methyl-phenoxy)-5-methoxy-3-methyl-phenol

SMILES c1c(cc(cc1O)Oc2c(cc(cc2O)OC)C)C

Canonical_SMILES COc1cc(C)c(c(c1)O)Oc1cc(C)cc(c1)O

InChI 1/C15H16O4/c1-9-4-11(16)7-13(5-9)19-15-10(2)6-12(18-3)8-14(15)17/h4-8,16-17H,1-3H3

InChI_3D 1S/C15H16O4/c1-9-4-11(16)7-13(5-9)19-15-10(2)6-12(18-3)8-14(15)17/h4-8,16-17H,1-3H3

AuxInfo 1/0/N:13,14,15,1,2,3,4,5,6,7,8,10,9,11,12,16,17,19,18/rA:35nCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHH/rB:;;;;d1s2;d3;s1d4;d2s4;s3d5;s5;s7d11;s6;s7;;s8;s11;s9s12;s10s15;s1;s2;s3;s4;s5;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s17;/rC:;-.8675,1.5027,0;-1.7425,5.7681,0;.8675,1.5027,0;-2.61,4.2656,0;-.8675,.4975,0;-.872,5.2655,0;.8675,.4975,0;0,2.0104,0;-2.6071,5.2656,0;-1.7395,3.763,0;-.866,4.2604,0;-1.7328,-.0038,0;-.0074,5.7681,0;-4.3391,5.2656,0;1.7328,-.0038,0;-1.7424,2.763,0;0,3.7604,0;-3.4731,5.7656,0;0,-.5,0;-1.3012,1.7514,0;-1.7432,6.2681,0;1.3012,1.7514,0;-3.0434,4.0162,0;-1.9834,.4289,0;-1.4822,-.4364,0;-2.1654,-.2544,0;-.2587,6.2004,0;.2439,5.3358,0;.4249,6.0194,0;-4.0891,4.8326,0;-4.5891,5.6986,0;-4.7721,5.0156,0;2.1662,.2456,0;-2.1762,2.5143,0;

Duplicates ChEBI4041

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004000-0000004249/ChEBI4041.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004000-0000004249/ChEBI4041.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004000-0000004249/ChEBI4041.sdf

Formula	C₁₅H₁₆O₄
MW	260.29
InChIKey	KXXZLMLLYMPYJE-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	35
Number_Heavy_Atoms	19
Number_Rings	2
Number_Bonds	36
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	4
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	2.35
logP	3.5155
PSA	58.92
MR	73.428
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-129.46753
PM7_Total_Energy_ev	-3239.13336
PM7_Electronic_Energy_ev	-21429.05859
PM7_Dipole_Debye	4.21354
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.781
PM7_LUMO_Energy_ev	-0.05
PM7_COSMO_Area_square_ang	288.36
PM7_COSMO_Volue_cubic_ang	314.59
PM7_Electron_Affinity_ev	0.05
PM7_Ionization_Energy_ev	8.781
PM7_Energy_Gap_ev	8.731
PM7_Global_Hardness_ev	4.3655
PM7_Global_Softness_ev	0.2290688351849731
PM7_Chemical_Potential_ev	-4.4155
PM7_Electronigativity_ev	4.4155
PM7_Back_Donation_Energy_ev	-1.091375
PM7_Electrophilicity_ev	2.2330363360439813
OPENEYE_Name	2-(3-hydroxy-5-methyl-phenoxy)-5-methoxy-3-methyl-phenol
SMILES	c1c(cc(cc1O)Oc2c(cc(cc2O)OC)C)C
Canonical_SMILES	COc1cc(C)c(c(c1)O)Oc1cc(C)cc(c1)O
InChI	1/C15H16O4/c1-9-4-11(16)7-13(5-9)19-15-10(2)6-12(18-3)8-14(15)17/h4-8,16-17H,1-3H3
InChI_3D	1S/C15H16O4/c1-9-4-11(16)7-13(5-9)19-15-10(2)6-12(18-3)8-14(15)17/h4-8,16-17H,1-3H3
AuxInfo	1/0/N:13,14,15,1,2,3,4,5,6,7,8,10,9,11,12,16,17,19,18/rA:35nCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHH/rB:;;;;d1s2;d3;s1d4;d2s4;s3d5;s5;s7d11;s6;s7;;s8;s11;s9s12;s10s15;s1;s2;s3;s4;s5;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s17;/rC:;-.8675,1.5027,0;-1.7425,5.7681,0;.8675,1.5027,0;-2.61,4.2656,0;-.8675,.4975,0;-.872,5.2655,0;.8675,.4975,0;0,2.0104,0;-2.6071,5.2656,0;-1.7395,3.763,0;-.866,4.2604,0;-1.7328,-.0038,0;-.0074,5.7681,0;-4.3391,5.2656,0;1.7328,-.0038,0;-1.7424,2.763,0;0,3.7604,0;-3.4731,5.7656,0;0,-.5,0;-1.3012,1.7514,0;-1.7432,6.2681,0;1.3012,1.7514,0;-3.0434,4.0162,0;-1.9834,.4289,0;-1.4822,-.4364,0;-2.1654,-.2544,0;-.2587,6.2004,0;.2439,5.3358,0;.4249,6.0194,0;-4.0891,4.8326,0;-4.5891,5.6986,0;-4.7721,5.0156,0;2.1662,.2456,0;-2.1762,2.5143,0;
Duplicates	ChEBI4041
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004000-0000004249/ChEBI4041.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004000-0000004249/ChEBI4041.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004000-0000004249/ChEBI4041.sdf