CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI183607 (98412)

Formula C₂₄H₃₂O₆

MW 416.51

InChIKey WQOZGNFAVRFSGE-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 62

Number_Heavy_Atoms 30

Number_Rings 2

Number_Bonds 63

Rotat_Bonds 8

Unbranched_Chain 6

Chiral_Centers 4

ONatoms 6

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 3.59

logP 3.6264

PSA 89.13

MR 118.74

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -200.02435

PM7_Total_Energy_ev -5150.16805

PM7_Electronic_Energy_ev -41691.91804

PM7_Dipole_Debye 4.61661

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.515

PM7_LUMO_Energy_ev -1.22

PM7_COSMO_Area_square_ang 457.17

PM7_COSMO_Volue_cubic_ang 533.18

PM7_Electron_Affinity_ev 1.22

PM7_Ionization_Energy_ev 8.515

PM7_Energy_Gap_ev 7.295

PM7_Global_Hardness_ev 3.6475

PM7_Global_Softness_ev 0.27416038382453733

PM7_Chemical_Potential_ev -4.8675

PM7_Electronigativity_ev 4.8675

PM7_Back_Donation_Energy_ev -0.911875

PM7_Electrophilicity_ev 3.2477801576422207

OPENEYE_Name 6-[(1~{E},3~{E},5~{E},7~{E})-8-[(2~{R},3~{S},4~{S},5~{S})-3,4-dihydroxy-2,4,5-trimethyl-tetrahydrofuran-2-yl]-7-methyl-octa-1,3,5,7-tetraenyl]-4-methoxy-3,5-dimethyl-pyran-2-one

SMILES c1(c(c(c(oc1=O)C=CC=CC=CC(=CC2(C(C(C(O2)C)(C)O)O)C)C)C)OC)C

Canonical_SMILES COc1c(C)c(/C=C/C=C/C=C/C(=C/[C@@]2(C)O[C@H]([C@@]([C@@H]2O)(C)O)C)/C)oc(=O)c1C

InChI 1/C24H32O6/c1-15(14-23(5)22(26)24(6,27)18(4)30-23)12-10-8-9-11-13-19-16(2)20(28-7)17(3)21(25)29-19/h8-14,18,22,26-27H,1-7H3

InChI_3D 1S/C24H32O6/c1-15(14-23(5)22(26)24(6,27)18(4)30-23)12-10-8-9-11-13-19-16(2)20(28-7)17(3)21(25)29-19/h8-14,18,22,26-27H,1-7H3/b9-8+,12-10+,13-11+,15-14+/t18-,22+,23+,24+/m0/s1

AuxInfo 1/0/N:20,19,18,21,22,23,24,9,8,10,7,11,6,12,13,2,1,15,4,3,5,14,16,17,25,28,29,30,26,27/rA:62cCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1s2;d2;s1;s4;w6;s7;w8;s9;w10;;s11w12;;;s12s14;s14s15;s1;s2;s13;s15;s16;s17;;d5;s4s5;s15s16;s14;s17;s3s24;s6;s7;s8;s9;s10;s11;s12;s14;s15;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s28;s29;/rC:-.8675,.4975,0;.8675,.4975,0;;.8675,1.5027,0;-.8675,1.5027,0;1.735,2.0001,0;1.7379,3.0001,0;2.6054,3.4976,0;2.6084,4.4976,0;1.7438,5.0001,0;1.7468,6.0001,0;.0148,6.0052,0;.8823,6.5027,0;-1.9058,5.9716,0;-3.1085,7.0597,0;-1.4982,6.8847,0;-2.9014,6.0798,0;-1.7328,-.0038,0;1.7328,-.0038,0;.8852,7.5027,0;-3.8163,8.6602,0;-.9064,7.6908,0;-4.6422,5.9003,0;.866,-1.5,0;-1.735,2.0001,0;0,2.0104,0;-2.2369,7.5593,0;-2.2742,4.2608,0;-2.9041,5.0798,0;0,-1,0;2.1673,1.7489,0;1.3057,3.2514,0;3.0377,3.2463,0;3.0421,4.7463,0;1.3101,4.7514,0;2.1805,6.2488,0;.0133,5.5052,0;-1.4305,5.8162,0;-3.5843,6.9061,0;-1.9834,.4289,0;-1.4822,-.4364,0;-2.1654,-.2544,0;1.9834,.4289,0;2.1654,-.2544,0;1.4822,-.4364,0;1.3852,7.5012,0;.3852,7.5041,0;.8867,8.0027,0;-3.3591,8.8624,0;-4.2736,8.458,0;-4.0186,9.1175,0;-.5034,7.3949,0;-1.3094,7.9867,0;-.6105,8.0938,0;-4.5909,5.4029,0;-4.6935,6.3976,0;-5.1395,5.849,0;1.116,-1.067,0;.616,-1.933,0;1.299,-1.75,0;-1.9035,3.9253,0;-3.3378,4.831,0;

Duplicates ChEBI183607

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183500-0000183749/ChEBI183607.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183500-0000183749/ChEBI183607.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183500-0000183749/ChEBI183607.sdf

Formula	C₂₄H₃₂O₆
MW	416.51
InChIKey	WQOZGNFAVRFSGE-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	62
Number_Heavy_Atoms	30
Number_Rings	2
Number_Bonds	63
Rotat_Bonds	8
Unbranched_Chain	6
Chiral_Centers	4
ONatoms	6
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	3.59
logP	3.6264
PSA	89.13
MR	118.74
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-200.02435
PM7_Total_Energy_ev	-5150.16805
PM7_Electronic_Energy_ev	-41691.91804
PM7_Dipole_Debye	4.61661
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.515
PM7_LUMO_Energy_ev	-1.22
PM7_COSMO_Area_square_ang	457.17
PM7_COSMO_Volue_cubic_ang	533.18
PM7_Electron_Affinity_ev	1.22
PM7_Ionization_Energy_ev	8.515
PM7_Energy_Gap_ev	7.295
PM7_Global_Hardness_ev	3.6475
PM7_Global_Softness_ev	0.27416038382453733
PM7_Chemical_Potential_ev	-4.8675
PM7_Electronigativity_ev	4.8675
PM7_Back_Donation_Energy_ev	-0.911875
PM7_Electrophilicity_ev	3.2477801576422207
OPENEYE_Name	6-[(1~{E},3~{E},5~{E},7~{E})-8-[(2~{R},3~{S},4~{S},5~{S})-3,4-dihydroxy-2,4,5-trimethyl-tetrahydrofuran-2-yl]-7-methyl-octa-1,3,5,7-tetraenyl]-4-methoxy-3,5-dimethyl-pyran-2-one
SMILES	c1(c(c(c(oc1=O)C=CC=CC=CC(=CC2(C(C(C(O2)C)(C)O)O)C)C)C)OC)C
Canonical_SMILES	COc1c(C)c(/C=C/C=C/C=C/C(=C/[C@@]2(C)O[C@H]([C@@]([C@@H]2O)(C)O)C)/C)oc(=O)c1C
InChI	1/C24H32O6/c1-15(14-23(5)22(26)24(6,27)18(4)30-23)12-10-8-9-11-13-19-16(2)20(28-7)17(3)21(25)29-19/h8-14,18,22,26-27H,1-7H3
InChI_3D	1S/C24H32O6/c1-15(14-23(5)22(26)24(6,27)18(4)30-23)12-10-8-9-11-13-19-16(2)20(28-7)17(3)21(25)29-19/h8-14,18,22,26-27H,1-7H3/b9-8+,12-10+,13-11+,15-14+/t18-,22+,23+,24+/m0/s1
AuxInfo	1/0/N:20,19,18,21,22,23,24,9,8,10,7,11,6,12,13,2,1,15,4,3,5,14,16,17,25,28,29,30,26,27/rA:62cCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1s2;d2;s1;s4;w6;s7;w8;s9;w10;;s11w12;;;s12s14;s14s15;s1;s2;s13;s15;s16;s17;;d5;s4s5;s15s16;s14;s17;s3s24;s6;s7;s8;s9;s10;s11;s12;s14;s15;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s28;s29;/rC:-.8675,.4975,0;.8675,.4975,0;;.8675,1.5027,0;-.8675,1.5027,0;1.735,2.0001,0;1.7379,3.0001,0;2.6054,3.4976,0;2.6084,4.4976,0;1.7438,5.0001,0;1.7468,6.0001,0;.0148,6.0052,0;.8823,6.5027,0;-1.9058,5.9716,0;-3.1085,7.0597,0;-1.4982,6.8847,0;-2.9014,6.0798,0;-1.7328,-.0038,0;1.7328,-.0038,0;.8852,7.5027,0;-3.8163,8.6602,0;-.9064,7.6908,0;-4.6422,5.9003,0;.866,-1.5,0;-1.735,2.0001,0;0,2.0104,0;-2.2369,7.5593,0;-2.2742,4.2608,0;-2.9041,5.0798,0;0,-1,0;2.1673,1.7489,0;1.3057,3.2514,0;3.0377,3.2463,0;3.0421,4.7463,0;1.3101,4.7514,0;2.1805,6.2488,0;.0133,5.5052,0;-1.4305,5.8162,0;-3.5843,6.9061,0;-1.9834,.4289,0;-1.4822,-.4364,0;-2.1654,-.2544,0;1.9834,.4289,0;2.1654,-.2544,0;1.4822,-.4364,0;1.3852,7.5012,0;.3852,7.5041,0;.8867,8.0027,0;-3.3591,8.8624,0;-4.2736,8.458,0;-4.0186,9.1175,0;-.5034,7.3949,0;-1.3094,7.9867,0;-.6105,8.0938,0;-4.5909,5.4029,0;-4.6935,6.3976,0;-5.1395,5.849,0;1.116,-1.067,0;.616,-1.933,0;1.299,-1.75,0;-1.9035,3.9253,0;-3.3378,4.831,0;
Duplicates	ChEBI183607
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183500-0000183749/ChEBI183607.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183500-0000183749/ChEBI183607.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183500-0000183749/ChEBI183607.sdf