CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI6114 (2691)

Formula C₁₇H₂₀O₄

MW 288.34

InChIKey DJBNDURQGGCIGN-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 41

Number_Heavy_Atoms 21

Number_Rings 3

Number_Bonds 43

Rotat_Bonds 3

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 4

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 2.51

logP 3.5848

PSA 47.92

MR 82.279

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -139.52236

PM7_Total_Energy_ev -3538.89405

PM7_Electronic_Energy_ev -26063.15767

PM7_Dipole_Debye 5.40309

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.074

PM7_LUMO_Energy_ev -0.499

PM7_COSMO_Area_square_ang 304.51

PM7_COSMO_Volue_cubic_ang 341.38

PM7_Electron_Affinity_ev 0.499

PM7_Ionization_Energy_ev 8.074

PM7_Energy_Gap_ev 7.575

PM7_Global_Hardness_ev 3.7875

PM7_Global_Softness_ev 0.264026402640264

PM7_Chemical_Potential_ev -4.2865

PM7_Electronigativity_ev 4.2865

PM7_Back_Donation_Energy_ev -0.946875

PM7_Electrophilicity_ev 2.425621419141914

OPENEYE_Name (1~{R},3~{S})-7,9-dimethoxy-1,3-dimethyl-3,4-dihydro-1~{H}-benzo[g]isochromen-10-ol

SMILES c1c2cc(cc(c2c(c3c1CC(OC3C)C)O)OC)OC

Canonical_SMILES COc1cc2cc3C[C@H](C)O[C@@H](c3c(c2c(c1)OC)O)C

InChI 1/C17H20O4/c1-9-5-11-6-12-7-13(19-3)8-14(20-4)16(12)17(18)15(11)10(2)21-9/h6-10,18H,5H2,1-4H3

InChI_3D 1S/C17H20O4/c1-9-5-11-6-12-7-13(19-3)8-14(20-4)16(12)17(18)15(11)10(2)21-9/h6-10,18H,5H2,1-4H3/t9-,10+/m0/s1

AuxInfo 1/0/N:15,14,16,17,11,1,2,3,13,12,6,4,8,9,7,5,10,19,20,21,18/rA:41cCCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHHHH/rB:;;d1s2;s4;s1;d6;d2s3;d3s5;d5s7;s6;s7;s11;s12;s13;;;s12s13;s10;s8s16;s9s17;s1;s2;s3;s11;s11;s12;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s19;/rC:2.6012,.5067,0;.8679,.5078,0;0,-1.0056,0;1.7358,0,0;1.7371,-1.0056,0;3.4735,.0022,0;3.4738,-1.0059,0;;.8679,-1.5034,0;2.6038,-1.5045,0;4.3415,.5093,0;4.3422,-1.5069,0;5.2154,.0028,0;5.4651,-2.8491,0;6.9387,-.3016,0;-2.3826,.3681,0;.0014,-3.0031,0;5.2158,-1.0053,0;2.6028,-2.5045,0;-1.5181,.8706,0;.8676,-2.5034,0;2.5999,1.0067,0;.8679,1.0078,0;-.4327,-1.2562,0;4.019,.8914,0;4.6627,.8925,0;4.0206,-1.8897,0;5.3869,.4725,0;5.8486,-2.5283,0;5.0816,-3.17,0;5.7859,-3.2326,0;7.0257,.1908,0;6.8518,-.794,0;7.4311,-.3886,0;-2.6339,.8004,0;-2.1314,-.0642,0;-2.8149,.1169,0;.2513,-3.4362,0;-.2485,-2.57,0;-.4317,-3.253,0;3.0356,-2.7549,0;

Duplicates ChEBI6114

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006000-0000006249/ChEBI6114.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006000-0000006249/ChEBI6114.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006000-0000006249/ChEBI6114.sdf

Formula	C₁₇H₂₀O₄
MW	288.34
InChIKey	DJBNDURQGGCIGN-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	41
Number_Heavy_Atoms	21
Number_Rings	3
Number_Bonds	43
Rotat_Bonds	3
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	4
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	2.51
logP	3.5848
PSA	47.92
MR	82.279
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-139.52236
PM7_Total_Energy_ev	-3538.89405
PM7_Electronic_Energy_ev	-26063.15767
PM7_Dipole_Debye	5.40309
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.074
PM7_LUMO_Energy_ev	-0.499
PM7_COSMO_Area_square_ang	304.51
PM7_COSMO_Volue_cubic_ang	341.38
PM7_Electron_Affinity_ev	0.499
PM7_Ionization_Energy_ev	8.074
PM7_Energy_Gap_ev	7.575
PM7_Global_Hardness_ev	3.7875
PM7_Global_Softness_ev	0.264026402640264
PM7_Chemical_Potential_ev	-4.2865
PM7_Electronigativity_ev	4.2865
PM7_Back_Donation_Energy_ev	-0.946875
PM7_Electrophilicity_ev	2.425621419141914
OPENEYE_Name	(1~{R},3~{S})-7,9-dimethoxy-1,3-dimethyl-3,4-dihydro-1~{H}-benzo[g]isochromen-10-ol
SMILES	c1c2cc(cc(c2c(c3c1CC(OC3C)C)O)OC)OC
Canonical_SMILES	COc1cc2cc3C[C@H](C)O[C@@H](c3c(c2c(c1)OC)O)C
InChI	1/C17H20O4/c1-9-5-11-6-12-7-13(19-3)8-14(20-4)16(12)17(18)15(11)10(2)21-9/h6-10,18H,5H2,1-4H3
InChI_3D	1S/C17H20O4/c1-9-5-11-6-12-7-13(19-3)8-14(20-4)16(12)17(18)15(11)10(2)21-9/h6-10,18H,5H2,1-4H3/t9-,10+/m0/s1
AuxInfo	1/0/N:15,14,16,17,11,1,2,3,13,12,6,4,8,9,7,5,10,19,20,21,18/rA:41cCCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHHHH/rB:;;d1s2;s4;s1;d6;d2s3;d3s5;d5s7;s6;s7;s11;s12;s13;;;s12s13;s10;s8s16;s9s17;s1;s2;s3;s11;s11;s12;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s19;/rC:2.6012,.5067,0;.8679,.5078,0;0,-1.0056,0;1.7358,0,0;1.7371,-1.0056,0;3.4735,.0022,0;3.4738,-1.0059,0;;.8679,-1.5034,0;2.6038,-1.5045,0;4.3415,.5093,0;4.3422,-1.5069,0;5.2154,.0028,0;5.4651,-2.8491,0;6.9387,-.3016,0;-2.3826,.3681,0;.0014,-3.0031,0;5.2158,-1.0053,0;2.6028,-2.5045,0;-1.5181,.8706,0;.8676,-2.5034,0;2.5999,1.0067,0;.8679,1.0078,0;-.4327,-1.2562,0;4.019,.8914,0;4.6627,.8925,0;4.0206,-1.8897,0;5.3869,.4725,0;5.8486,-2.5283,0;5.0816,-3.17,0;5.7859,-3.2326,0;7.0257,.1908,0;6.8518,-.794,0;7.4311,-.3886,0;-2.6339,.8004,0;-2.1314,-.0642,0;-2.8149,.1169,0;.2513,-3.4362,0;-.2485,-2.57,0;-.4317,-3.253,0;3.0356,-2.7549,0;
Duplicates	ChEBI6114
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006000-0000006249/ChEBI6114.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006000-0000006249/ChEBI6114.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006000-0000006249/ChEBI6114.sdf