CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI179320_s0 (95327)

Formula C₂₁H₂₄O₄

MW 340.42

InChIKey DKDWZBOVVLDHPS-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 3.28

logP 4.2887

PSA 58.92

MR 99.221

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -119.51275

PM7_Total_Energy_ev -4083.77859

PM7_Electronic_Energy_ev -32117.89013

PM7_Dipole_Debye 3.90015

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.53

PM7_LUMO_Energy_ev -0.113

PM7_COSMO_Area_square_ang 365.43

PM7_COSMO_Volue_cubic_ang 422.2

PM7_Electron_Affinity_ev 0.113

PM7_Ionization_Energy_ev 8.53

PM7_Energy_Gap_ev 8.417

PM7_Global_Hardness_ev 4.2085

PM7_Global_Softness_ev 0.23761435190685518

PM7_Chemical_Potential_ev -4.3215

PM7_Electronigativity_ev 4.3215

PM7_Back_Donation_Energy_ev -1.052125

PM7_Electrophilicity_ev 2.2187670488297493

OPENEYE_Name (3~{R})-6-(1,1-dimethylallyl)-3-(4-hydroxy-2-methoxy-phenyl)chroman-7-ol

SMILES c1cc(cc(c1C2Cc3cc(c(cc3OC2)O)C(C=C)(C)C)OC)O

Canonical_SMILES C=CC(c1cc2C[C@@H](COc2cc1O)c1ccc(cc1OC)O)(C)C

InChI 1/C21H24O4/c1-5-21(2,3)17-9-13-8-14(12-25-19(13)11-18(17)23)16-7-6-15(22)10-20(16)24-4/h5-7,9-11,14,22-23H,1,8,12H2,2-4H3

InChI_3D 1S/C21H24O4/c1-5-21(2,3)17-9-13-8-14(12-25-19(13)11-18(17)23)16-7-6-15(22)10-20(16)24-4/h5-7,9-11,14,22-23H,1,8,12H2,2-4H3/t14-/m0/s1

AuxInfo 1/0/N:13,18,19,20,14,2,1,15,3,5,4,16,7,17,10,6,8,11,9,12,21,23,24,25,22/E:(2,3)/rA:49cCCCCCCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;s1;d3;s3;d4s7;s2d5;s4d8;s5d6;;d13;s7;;s6s15s16;;;;s8s14s18s19;s9s16;s10;s11;s12s20;s1;s2;s3;s4;s5;s13;s13;s14;s15;s15;s16;s16;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s23;s24;/rC:5.8423,-.4769,0;6.8276,-.3055,0;.868,-.4978,0;.868,1.5138,0;6.535,1.4048,0;5.2002,.2965,0;1.736,-.0012,0;;1.7374,1.0057,0;7.1772,.6315,0;0,1.0057,0;5.5433,1.2413,0;-2.5974,-.5038,0;-1.7306,-1.0025,0;2.6026,-.5032,0;3.4774,1.0034,0;3.4761,-.0036,0;-.3641,-1.3666,0;-1.3666,.3641,0;4.7722,3.5255,0;-.8653,-.5013,0;2.6052,1.5109,0;8.1631,.7986,0;-1.5182,1.8762,0;4.4253,2.5876,0;5.6696,-.9461,0;7.147,-.6901,0;.8677,-.9978,0;.8678,2.0138,0;6.7098,1.8733,0;-2.5981,-.0038,0;-3.03,-.7544,0;-1.7299,-1.5025,0;2.9228,-.8872,0;2.2803,-.8855,0;3.6497,1.4728,0;3.9696,.9156,0;3.6456,-.474,0;-.7967,-1.6172,0;-.1134,-1.7992,0;.0686,-1.1159,0;-1.7992,.1134,0;-.9339,.6147,0;-1.6172,.7967,0;5.2412,3.3521,0;4.3032,3.699,0;4.9456,3.9945,0;8.3372,1.2673,0;-1.5197,2.3762,0;

Duplicates ChEBI179320_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179250-0000179499/ChEBI179320_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179250-0000179499/ChEBI179320_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179250-0000179499/ChEBI179320_s0.sdf

Formula	C₂₁H₂₄O₄
MW	340.42
InChIKey	DKDWZBOVVLDHPS-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	3.28
logP	4.2887
PSA	58.92
MR	99.221
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-119.51275
PM7_Total_Energy_ev	-4083.77859
PM7_Electronic_Energy_ev	-32117.89013
PM7_Dipole_Debye	3.90015
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.53
PM7_LUMO_Energy_ev	-0.113
PM7_COSMO_Area_square_ang	365.43
PM7_COSMO_Volue_cubic_ang	422.2
PM7_Electron_Affinity_ev	0.113
PM7_Ionization_Energy_ev	8.53
PM7_Energy_Gap_ev	8.417
PM7_Global_Hardness_ev	4.2085
PM7_Global_Softness_ev	0.23761435190685518
PM7_Chemical_Potential_ev	-4.3215
PM7_Electronigativity_ev	4.3215
PM7_Back_Donation_Energy_ev	-1.052125
PM7_Electrophilicity_ev	2.2187670488297493
OPENEYE_Name	(3~{R})-6-(1,1-dimethylallyl)-3-(4-hydroxy-2-methoxy-phenyl)chroman-7-ol
SMILES	c1cc(cc(c1C2Cc3cc(c(cc3OC2)O)C(C=C)(C)C)OC)O
Canonical_SMILES	C=CC(c1cc2C[C@@H](COc2cc1O)c1ccc(cc1OC)O)(C)C
InChI	1/C21H24O4/c1-5-21(2,3)17-9-13-8-14(12-25-19(13)11-18(17)23)16-7-6-15(22)10-20(16)24-4/h5-7,9-11,14,22-23H,1,8,12H2,2-4H3
InChI_3D	1S/C21H24O4/c1-5-21(2,3)17-9-13-8-14(12-25-19(13)11-18(17)23)16-7-6-15(22)10-20(16)24-4/h5-7,9-11,14,22-23H,1,8,12H2,2-4H3/t14-/m0/s1
AuxInfo	1/0/N:13,18,19,20,14,2,1,15,3,5,4,16,7,17,10,6,8,11,9,12,21,23,24,25,22/E:(2,3)/rA:49cCCCCCCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;s1;d3;s3;d4s7;s2d5;s4d8;s5d6;;d13;s7;;s6s15s16;;;;s8s14s18s19;s9s16;s10;s11;s12s20;s1;s2;s3;s4;s5;s13;s13;s14;s15;s15;s16;s16;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s23;s24;/rC:5.8423,-.4769,0;6.8276,-.3055,0;.868,-.4978,0;.868,1.5138,0;6.535,1.4048,0;5.2002,.2965,0;1.736,-.0012,0;;1.7374,1.0057,0;7.1772,.6315,0;0,1.0057,0;5.5433,1.2413,0;-2.5974,-.5038,0;-1.7306,-1.0025,0;2.6026,-.5032,0;3.4774,1.0034,0;3.4761,-.0036,0;-.3641,-1.3666,0;-1.3666,.3641,0;4.7722,3.5255,0;-.8653,-.5013,0;2.6052,1.5109,0;8.1631,.7986,0;-1.5182,1.8762,0;4.4253,2.5876,0;5.6696,-.9461,0;7.147,-.6901,0;.8677,-.9978,0;.8678,2.0138,0;6.7098,1.8733,0;-2.5981,-.0038,0;-3.03,-.7544,0;-1.7299,-1.5025,0;2.9228,-.8872,0;2.2803,-.8855,0;3.6497,1.4728,0;3.9696,.9156,0;3.6456,-.474,0;-.7967,-1.6172,0;-.1134,-1.7992,0;.0686,-1.1159,0;-1.7992,.1134,0;-.9339,.6147,0;-1.6172,.7967,0;5.2412,3.3521,0;4.3032,3.699,0;4.9456,3.9945,0;8.3372,1.2673,0;-1.5197,2.3762,0;
Duplicates	ChEBI179320_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179250-0000179499/ChEBI179320_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179250-0000179499/ChEBI179320_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179250-0000179499/ChEBI179320_s0.sdf