CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI179321_s0 (95328)

Formula C₂₁H₂₄O₄

MW 340.42

InChIKey CFIGHBKJMKQTBW-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 49

Number_Heavy_Atoms 25

Number_Rings 3

Number_Bonds 51

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 1

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 2.57

logP 4.3338

PSA 58.92

MR 99.338

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -130.07575

PM7_Total_Energy_ev -4084.25505

PM7_Electronic_Energy_ev -31692.96372

PM7_Dipole_Debye 3.88644

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.672

PM7_LUMO_Energy_ev -0.076

PM7_COSMO_Area_square_ang 372.09

PM7_COSMO_Volue_cubic_ang 420.48

PM7_Electron_Affinity_ev 0.076

PM7_Ionization_Energy_ev 8.672

PM7_Energy_Gap_ev 8.596

PM7_Global_Hardness_ev 4.298

PM7_Global_Softness_ev 0.23266635644485809

PM7_Chemical_Potential_ev -4.374

PM7_Electronigativity_ev 4.374

PM7_Back_Donation_Energy_ev -1.0745

PM7_Electrophilicity_ev 2.2256719404374126

OPENEYE_Name (3~{R})-3-(2-hydroxy-4-methoxy-phenyl)-8-(3-methylbut-2-enyl)chroman-7-ol

SMILES c1cc(c(c2c1CC(CO2)c3ccc(cc3O)OC)CC=C(C)C)O

Canonical_SMILES COc1ccc(c(c1)O)[C@@H]1COc2c(C1)ccc(c2CC=C(C)C)O

InChI 1/C21H24O4/c1-13(2)4-7-18-19(22)9-5-14-10-15(12-25-21(14)18)17-8-6-16(24-3)11-20(17)23/h4-6,8-9,11,15,22-23H,7,10,12H2,1-3H3

InChI_3D 1S/C21H24O4/c1-13(2)4-7-18-19(22)9-5-14-10-15(12-25-21(14)18)17-8-6-16(24-3)11-20(17)23/h4-6,8-9,11,15,22-23H,7,10,12H2,1-3H3/t15-/m0/s1

AuxInfo 1/0/N:18,19,20,13,1,4,21,2,3,15,5,16,14,6,17,10,7,8,11,12,9,23,24,25,22/E:(1,2)/rA:49cCCCCCCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;;s1;s2;;d6s8;s4d5;s3d8;s5d7;;d13;s6;;s7s15s16;s14;s14;;s8s13;s9s16;s11;s12;s10s20;s1;s2;s3;s4;s5;s13;s15;s15;s16;s16;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s23;s24;/rC:.868,-.4978,0;5.5433,1.2413,0;;6.5285,1.4128,0;6.831,-.2957,0;1.736,-.0012,0;5.2002,.2965,0;.868,1.5138,0;1.7374,1.0057,0;7.1741,.6491,0;0,1.0057,0;5.8423,-.4768,0;-.1324,2.5134,0;-.6327,3.3793,0;2.6026,-.5032,0;3.4774,1.0034,0;3.4761,-.0036,0;-.133,4.2455,0;-1.6327,3.3789,0;8.803,.0603,0;.8676,2.5138,0;2.6052,1.5109,0;-1.5182,1.8762,0;5.501,-1.4168,0;8.1585,.8249,0;.8677,-.9978,0;5.2222,1.6246,0;-.4327,-.2506,0;6.6992,1.8828,0;7.1538,-.6776,0;-.3822,2.0803,0;2.9228,-.8872,0;2.2803,-.8855,0;3.6497,1.4728,0;3.9696,.9156,0;3.6456,-.474,0;.3001,3.9957,0;-.5661,4.4953,0;.1169,4.6786,0;-1.6328,3.8789,0;-1.6325,2.8789,0;-2.1327,3.3788,0;8.4207,-.262,0;9.1853,.3825,0;9.1252,-.3221,0;.8675,3.0138,0;1.3676,2.514,0;-1.9504,1.6249,0;5.0086,-1.504,0;

Duplicates ChEBI179321_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179250-0000179499/ChEBI179321_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179250-0000179499/ChEBI179321_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179250-0000179499/ChEBI179321_s0.sdf

Formula	C₂₁H₂₄O₄
MW	340.42
InChIKey	CFIGHBKJMKQTBW-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	49
Number_Heavy_Atoms	25
Number_Rings	3
Number_Bonds	51
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	1
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	2.57
logP	4.3338
PSA	58.92
MR	99.338
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-130.07575
PM7_Total_Energy_ev	-4084.25505
PM7_Electronic_Energy_ev	-31692.96372
PM7_Dipole_Debye	3.88644
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.672
PM7_LUMO_Energy_ev	-0.076
PM7_COSMO_Area_square_ang	372.09
PM7_COSMO_Volue_cubic_ang	420.48
PM7_Electron_Affinity_ev	0.076
PM7_Ionization_Energy_ev	8.672
PM7_Energy_Gap_ev	8.596
PM7_Global_Hardness_ev	4.298
PM7_Global_Softness_ev	0.23266635644485809
PM7_Chemical_Potential_ev	-4.374
PM7_Electronigativity_ev	4.374
PM7_Back_Donation_Energy_ev	-1.0745
PM7_Electrophilicity_ev	2.2256719404374126
OPENEYE_Name	(3~{R})-3-(2-hydroxy-4-methoxy-phenyl)-8-(3-methylbut-2-enyl)chroman-7-ol
SMILES	c1cc(c(c2c1CC(CO2)c3ccc(cc3O)OC)CC=C(C)C)O
Canonical_SMILES	COc1ccc(c(c1)O)[C@@H]1COc2c(C1)ccc(c2CC=C(C)C)O
InChI	1/C21H24O4/c1-13(2)4-7-18-19(22)9-5-14-10-15(12-25-21(14)18)17-8-6-16(24-3)11-20(17)23/h4-6,8-9,11,15,22-23H,7,10,12H2,1-3H3
InChI_3D	1S/C21H24O4/c1-13(2)4-7-18-19(22)9-5-14-10-15(12-25-21(14)18)17-8-6-16(24-3)11-20(17)23/h4-6,8-9,11,15,22-23H,7,10,12H2,1-3H3/t15-/m0/s1
AuxInfo	1/0/N:18,19,20,13,1,4,21,2,3,15,5,16,14,6,17,10,7,8,11,12,9,23,24,25,22/E:(1,2)/rA:49cCCCCCCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;;s1;s2;;d6s8;s4d5;s3d8;s5d7;;d13;s6;;s7s15s16;s14;s14;;s8s13;s9s16;s11;s12;s10s20;s1;s2;s3;s4;s5;s13;s15;s15;s16;s16;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s23;s24;/rC:.868,-.4978,0;5.5433,1.2413,0;;6.5285,1.4128,0;6.831,-.2957,0;1.736,-.0012,0;5.2002,.2965,0;.868,1.5138,0;1.7374,1.0057,0;7.1741,.6491,0;0,1.0057,0;5.8423,-.4768,0;-.1324,2.5134,0;-.6327,3.3793,0;2.6026,-.5032,0;3.4774,1.0034,0;3.4761,-.0036,0;-.133,4.2455,0;-1.6327,3.3789,0;8.803,.0603,0;.8676,2.5138,0;2.6052,1.5109,0;-1.5182,1.8762,0;5.501,-1.4168,0;8.1585,.8249,0;.8677,-.9978,0;5.2222,1.6246,0;-.4327,-.2506,0;6.6992,1.8828,0;7.1538,-.6776,0;-.3822,2.0803,0;2.9228,-.8872,0;2.2803,-.8855,0;3.6497,1.4728,0;3.9696,.9156,0;3.6456,-.474,0;.3001,3.9957,0;-.5661,4.4953,0;.1169,4.6786,0;-1.6328,3.8789,0;-1.6325,2.8789,0;-2.1327,3.3788,0;8.4207,-.262,0;9.1853,.3825,0;9.1252,-.3221,0;.8675,3.0138,0;1.3676,2.514,0;-1.9504,1.6249,0;5.0086,-1.504,0;
Duplicates	ChEBI179321_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179250-0000179499/ChEBI179321_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179250-0000179499/ChEBI179321_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179250-0000179499/ChEBI179321_s0.sdf