CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI186270 (100814)

Formula C₂₁H₂₄O₅

MW 356.42

InChIKey VLWJOYMOYMWONM-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 50

Number_Heavy_Atoms 26

Number_Rings 3

Number_Bonds 52

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 5

HB_Donor 3

HB_Acceptor 3

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 2.48

logP 4.1723

PSA 79.15

MR 100.5

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -175.90611

PM7_Total_Energy_ev -4379.6284

PM7_Electronic_Energy_ev -35688.99785

PM7_Dipole_Debye 4.12907

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.837

PM7_LUMO_Energy_ev -0.028

PM7_COSMO_Area_square_ang 369.25

PM7_COSMO_Volue_cubic_ang 436.24

PM7_Electron_Affinity_ev 0.028

PM7_Ionization_Energy_ev 8.837

PM7_Energy_Gap_ev 8.809

PM7_Global_Hardness_ev 4.4045

PM7_Global_Softness_ev 0.22704052673402203

PM7_Chemical_Potential_ev -4.4325

PM7_Electronigativity_ev 4.4325

PM7_Back_Donation_Energy_ev -1.101125

PM7_Electrophilicity_ev 2.2303389998864795

OPENEYE_Name (2~{S},4~{R})-2-(4-hydroxyphenyl)-7-methoxy-8-(3-methylbut-2-enyl)chromane-4,5-diol

SMILES c1cc(ccc1C2CC(c3c(c(c(cc3O)OC)CC=C(C)C)O2)O)O

Canonical_SMILES COc1cc(O)c2c(c1CC=C(C)C)O[C@@H](C[C@H]2O)c1ccc(cc1)O

InChI 1/C21H24O5/c1-12(2)4-9-15-19(25-3)11-17(24)20-16(23)10-18(26-21(15)20)13-5-7-14(22)8-6-13/h4-8,11,16,18,22-24H,9-10H2,1-3H3

InChI_3D 1S/C21H24O5/c1-12(2)4-9-15-19(25-3)11-17(24)20-16(23)10-18(26-21(15)20)13-5-7-14(22)8-6-13/h4-8,11,16,18,22-24H,9-10H2,1-3H3/t16-,18+/m1/s1

AuxInfo 1/0/N:18,19,20,13,1,2,3,4,21,15,5,14,6,10,8,17,11,16,12,7,9,23,25,24,26,22/E:(1,2)(5,6)(7,8)/rA:50cCCCCCCCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;s1d2;;;d7s8;s3d4;d5s7;s5d8;;d13;;s6s15;s7s15;s14;s14;;s8s13;s9s16;s10;s11;s17;s12s20;s1;s2;s3;s4;s5;s13;s15;s15;s16;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s23;s24;s25;/rC:3.179,2.7081,0;4.8077,2.1103,0;3.5253,3.6518,0;5.1541,3.054,0;;3.8219,1.9422,0;1.736,-.0012,0;.868,1.5138,0;1.7374,1.0057,0;4.5146,3.8295,0;.868,-.4978,0;0,1.0057,0;.8673,3.5138,0;.0011,4.0135,0;3.4761,-.0036,0;3.4774,1.0034,0;2.6026,-.5032,0;-.8648,3.5132,0;.0007,5.0135,0;-2.3827,1.3736,0;.8676,2.5138,0;2.6052,1.5109,0;4.8591,4.7683,0;.8675,-1.4978,0;3.7232,-1.8474,0;-1.5182,1.8762,0;2.6865,2.6219,0;5.1275,1.726,0;3.2038,4.0347,0;5.6469,3.138,0;-.4327,-.2506,0;1.3002,3.764,0;3.9687,.0821,0;3.6456,-.474,0;3.9696,.9156,0;2.2803,-.8855,0;-.6146,3.0803,0;-1.1149,3.9461,0;-1.2977,3.263,0;-.4993,5.0133,0;.5007,5.0137,0;.0006,5.5135,0;-2.634,1.8058,0;-2.1314,.9413,0;-2.8149,1.1223,0;1.3676,2.514,0;.3676,2.5136,0;4.5388,5.1521,0;1.3004,-1.748,0;3.5507,-2.3167,0;

Duplicates ChEBI186270

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186250-0000186499/ChEBI186270.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186250-0000186499/ChEBI186270.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186250-0000186499/ChEBI186270.sdf

Formula	C₂₁H₂₄O₅
MW	356.42
InChIKey	VLWJOYMOYMWONM-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	50
Number_Heavy_Atoms	26
Number_Rings	3
Number_Bonds	52
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	5
HB_Donor	3
HB_Acceptor	3
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	2.48
logP	4.1723
PSA	79.15
MR	100.5
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-175.90611
PM7_Total_Energy_ev	-4379.6284
PM7_Electronic_Energy_ev	-35688.99785
PM7_Dipole_Debye	4.12907
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.837
PM7_LUMO_Energy_ev	-0.028
PM7_COSMO_Area_square_ang	369.25
PM7_COSMO_Volue_cubic_ang	436.24
PM7_Electron_Affinity_ev	0.028
PM7_Ionization_Energy_ev	8.837
PM7_Energy_Gap_ev	8.809
PM7_Global_Hardness_ev	4.4045
PM7_Global_Softness_ev	0.22704052673402203
PM7_Chemical_Potential_ev	-4.4325
PM7_Electronigativity_ev	4.4325
PM7_Back_Donation_Energy_ev	-1.101125
PM7_Electrophilicity_ev	2.2303389998864795
OPENEYE_Name	(2~{S},4~{R})-2-(4-hydroxyphenyl)-7-methoxy-8-(3-methylbut-2-enyl)chromane-4,5-diol
SMILES	c1cc(ccc1C2CC(c3c(c(c(cc3O)OC)CC=C(C)C)O2)O)O
Canonical_SMILES	COc1cc(O)c2c(c1CC=C(C)C)O[C@@H](C[C@H]2O)c1ccc(cc1)O
InChI	1/C21H24O5/c1-12(2)4-9-15-19(25-3)11-17(24)20-16(23)10-18(26-21(15)20)13-5-7-14(22)8-6-13/h4-8,11,16,18,22-24H,9-10H2,1-3H3
InChI_3D	1S/C21H24O5/c1-12(2)4-9-15-19(25-3)11-17(24)20-16(23)10-18(26-21(15)20)13-5-7-14(22)8-6-13/h4-8,11,16,18,22-24H,9-10H2,1-3H3/t16-,18+/m1/s1
AuxInfo	1/0/N:18,19,20,13,1,2,3,4,21,15,5,14,6,10,8,17,11,16,12,7,9,23,25,24,26,22/E:(1,2)(5,6)(7,8)/rA:50cCCCCCCCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;s1d2;;;d7s8;s3d4;d5s7;s5d8;;d13;;s6s15;s7s15;s14;s14;;s8s13;s9s16;s10;s11;s17;s12s20;s1;s2;s3;s4;s5;s13;s15;s15;s16;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s23;s24;s25;/rC:3.179,2.7081,0;4.8077,2.1103,0;3.5253,3.6518,0;5.1541,3.054,0;;3.8219,1.9422,0;1.736,-.0012,0;.868,1.5138,0;1.7374,1.0057,0;4.5146,3.8295,0;.868,-.4978,0;0,1.0057,0;.8673,3.5138,0;.0011,4.0135,0;3.4761,-.0036,0;3.4774,1.0034,0;2.6026,-.5032,0;-.8648,3.5132,0;.0007,5.0135,0;-2.3827,1.3736,0;.8676,2.5138,0;2.6052,1.5109,0;4.8591,4.7683,0;.8675,-1.4978,0;3.7232,-1.8474,0;-1.5182,1.8762,0;2.6865,2.6219,0;5.1275,1.726,0;3.2038,4.0347,0;5.6469,3.138,0;-.4327,-.2506,0;1.3002,3.764,0;3.9687,.0821,0;3.6456,-.474,0;3.9696,.9156,0;2.2803,-.8855,0;-.6146,3.0803,0;-1.1149,3.9461,0;-1.2977,3.263,0;-.4993,5.0133,0;.5007,5.0137,0;.0006,5.5135,0;-2.634,1.8058,0;-2.1314,.9413,0;-2.8149,1.1223,0;1.3676,2.514,0;.3676,2.5136,0;4.5388,5.1521,0;1.3004,-1.748,0;3.5507,-2.3167,0;
Duplicates	ChEBI186270
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186250-0000186499/ChEBI186270.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186250-0000186499/ChEBI186270.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186250-0000186499/ChEBI186270.sdf