CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI6098 (2682)

Formula C₂₁H₂₄O₆

MW 372.42

InChIKey YVRYZXAHRGGELT-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 51

Number_Heavy_Atoms 27

Number_Rings 4

Number_Bonds 54

Rotat_Bonds 5

Unbranched_Chain 3

Chiral_Centers 4

ONatoms 6

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 3.2

logP 3.3259

PSA 63.22

MR 98.317

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -165.34717

PM7_Total_Energy_ev -4672.6903

PM7_Electronic_Energy_ev -39395.93435

PM7_Dipole_Debye 2.12097

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.868

PM7_LUMO_Energy_ev -0.478

PM7_COSMO_Area_square_ang 368.22

PM7_COSMO_Volue_cubic_ang 446.76

PM7_Electron_Affinity_ev 0.478

PM7_Ionization_Energy_ev 8.868

PM7_Energy_Gap_ev 8.39

PM7_Global_Hardness_ev 4.195

PM7_Global_Softness_ev 0.23837902264600716

PM7_Chemical_Potential_ev -4.673

PM7_Electronigativity_ev 4.673

PM7_Back_Donation_Energy_ev -1.04875

PM7_Electrophilicity_ev 2.6027328963051253

OPENEYE_Name (2~{S},3~{R},3~{a}~{S},7~{a}~{R})-5-allyl-2-(1,3-benzodioxol-5-yl)-3~{a},7~{a}-dimethoxy-3-methyl-3,7-dihydro-2~{H}-benzofuran-6-one

SMILES c1cc2c(cc1C3C(C4(C=C(C(=O)CC4(O3)OC)CC=C)OC)C)OCO2

Canonical_SMILES C=CCC1=C[C@]2(OC)[C@H](C)[C@H](O[C@@]2(CC1=O)OC)c1ccc2c(c1)OCO2

InChI 1/C21H24O6/c1-5-6-15-10-20(23-3)13(2)19(27-21(20,24-4)11-16(15)22)14-7-8-17-18(9-14)26-12-25-17/h5,7-10,13,19H,1,6,11-12H2,2-4H3

InChI_3D 1S/C21H24O6/c1-5-6-15-10-20(23-3)13(2)19(27-21(20,24-4)11-16(15)22)14-7-8-17-18(9-14)26-12-25-17/h5,7-10,13,19H,1,6,11-12H2,2-4H3/t13-,19+,20+,21-/m1/s1

AuxInfo 1/0/N:10,18,19,20,11,21,1,2,3,7,12,13,15,4,8,9,5,6,14,16,17,22,26,27,23,24,25/rA:51cCCCCCCCCCCCCCCCCCCCCCOOOOOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1d3;s2;s3d5;;d7;s8;;d10;s9;;s4;s14;s7s15;s12s16;s15;;;s8s11;d9;s5s13;s6s13;s14s17;s16s19;s17s20;s1;s2;s3;s7;s10;s10;s11;s12;s12;s13;s13;s14;s15;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;/rC:;.868,.5079,0;.868,-1.5037,0;0,-1.0058,0;1.736,0,0;1.736,-1.0071,0;-3.4376,-1.986,0;-4.184,-1.3196,0;-3.9762,-.3355,0;-6.8294,-1.2758,0;-6.0844,-1.9429,0;-3.022,-.0178,0;3.2858,-.5036,0;-.8653,-1.507,0;-1.6129,-2.1819,0;-2.4857,-1.6794,0;-2.2776,-.6942,0;-.3109,-3.3512,0;-2.7751,-4.4142,0;-1.4234,1.9198,0;-5.1342,-1.6312,0;-4.7222,.3305,0;2.6938,.311,0;2.6938,-1.3184,0;-1.2762,-.5877,0;-2.6698,-3.4197,0;-1.7341,.9693,0;-.4337,.2487,0;.868,1.0079,0;.8677,-2.0037,0;-3.5412,-2.4751,0;-7.3045,-1.4316,0;-6.7268,-.7864,0;-6.187,-2.4322,0;-3.2581,.4229,0;-2.6278,.2898,0;3.6573,-.169,0;3.6574,-.8382,0;-.5709,-1.9111,0;-1.9063,-2.5868,0;.0232,-2.9792,0;.0611,-3.6853,0;-.645,-3.7232,0;-2.2778,-4.4668,0;-3.2723,-4.3616,0;-2.8277,-4.9114,0;-1.8987,2.0751,0;-.9482,1.7645,0;-1.2681,2.3951,0;-4.9784,-2.1063,0;-5.29,-1.1561,0;

Duplicates ChEBI6098

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006000-0000006249/ChEBI6098.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006000-0000006249/ChEBI6098.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006000-0000006249/ChEBI6098.sdf

Formula	C₂₁H₂₄O₆
MW	372.42
InChIKey	YVRYZXAHRGGELT-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	51
Number_Heavy_Atoms	27
Number_Rings	4
Number_Bonds	54
Rotat_Bonds	5
Unbranched_Chain	3
Chiral_Centers	4
ONatoms	6
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	3.2
logP	3.3259
PSA	63.22
MR	98.317
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-165.34717
PM7_Total_Energy_ev	-4672.6903
PM7_Electronic_Energy_ev	-39395.93435
PM7_Dipole_Debye	2.12097
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.868
PM7_LUMO_Energy_ev	-0.478
PM7_COSMO_Area_square_ang	368.22
PM7_COSMO_Volue_cubic_ang	446.76
PM7_Electron_Affinity_ev	0.478
PM7_Ionization_Energy_ev	8.868
PM7_Energy_Gap_ev	8.39
PM7_Global_Hardness_ev	4.195
PM7_Global_Softness_ev	0.23837902264600716
PM7_Chemical_Potential_ev	-4.673
PM7_Electronigativity_ev	4.673
PM7_Back_Donation_Energy_ev	-1.04875
PM7_Electrophilicity_ev	2.6027328963051253
OPENEYE_Name	(2~{S},3~{R},3~{a}~{S},7~{a}~{R})-5-allyl-2-(1,3-benzodioxol-5-yl)-3~{a},7~{a}-dimethoxy-3-methyl-3,7-dihydro-2~{H}-benzofuran-6-one
SMILES	c1cc2c(cc1C3C(C4(C=C(C(=O)CC4(O3)OC)CC=C)OC)C)OCO2
Canonical_SMILES	C=CCC1=C[C@]2(OC)[C@H](C)[C@H](O[C@@]2(CC1=O)OC)c1ccc2c(c1)OCO2
InChI	1/C21H24O6/c1-5-6-15-10-20(23-3)13(2)19(27-21(20,24-4)11-16(15)22)14-7-8-17-18(9-14)26-12-25-17/h5,7-10,13,19H,1,6,11-12H2,2-4H3
InChI_3D	1S/C21H24O6/c1-5-6-15-10-20(23-3)13(2)19(27-21(20,24-4)11-16(15)22)14-7-8-17-18(9-14)26-12-25-17/h5,7-10,13,19H,1,6,11-12H2,2-4H3/t13-,19+,20+,21-/m1/s1
AuxInfo	1/0/N:10,18,19,20,11,21,1,2,3,7,12,13,15,4,8,9,5,6,14,16,17,22,26,27,23,24,25/rA:51cCCCCCCCCCCCCCCCCCCCCCOOOOOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1d3;s2;s3d5;;d7;s8;;d10;s9;;s4;s14;s7s15;s12s16;s15;;;s8s11;d9;s5s13;s6s13;s14s17;s16s19;s17s20;s1;s2;s3;s7;s10;s10;s11;s12;s12;s13;s13;s14;s15;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;/rC:;.868,.5079,0;.868,-1.5037,0;0,-1.0058,0;1.736,0,0;1.736,-1.0071,0;-3.4376,-1.986,0;-4.184,-1.3196,0;-3.9762,-.3355,0;-6.8294,-1.2758,0;-6.0844,-1.9429,0;-3.022,-.0178,0;3.2858,-.5036,0;-.8653,-1.507,0;-1.6129,-2.1819,0;-2.4857,-1.6794,0;-2.2776,-.6942,0;-.3109,-3.3512,0;-2.7751,-4.4142,0;-1.4234,1.9198,0;-5.1342,-1.6312,0;-4.7222,.3305,0;2.6938,.311,0;2.6938,-1.3184,0;-1.2762,-.5877,0;-2.6698,-3.4197,0;-1.7341,.9693,0;-.4337,.2487,0;.868,1.0079,0;.8677,-2.0037,0;-3.5412,-2.4751,0;-7.3045,-1.4316,0;-6.7268,-.7864,0;-6.187,-2.4322,0;-3.2581,.4229,0;-2.6278,.2898,0;3.6573,-.169,0;3.6574,-.8382,0;-.5709,-1.9111,0;-1.9063,-2.5868,0;.0232,-2.9792,0;.0611,-3.6853,0;-.645,-3.7232,0;-2.2778,-4.4668,0;-3.2723,-4.3616,0;-2.8277,-4.9114,0;-1.8987,2.0751,0;-.9482,1.7645,0;-1.2681,2.3951,0;-4.9784,-2.1063,0;-5.29,-1.1561,0;
Duplicates	ChEBI6098
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006000-0000006249/ChEBI6098.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006000-0000006249/ChEBI6098.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006000-0000006249/ChEBI6098.sdf