CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI32156 (10077)

Formula C₂₈H₃₈O₆

MW 470.6

InChIKey BPELVOOPJCBAGM-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 72

Number_Heavy_Atoms 34

Number_Rings 2

Number_Bonds 73

Rotat_Bonds 13

Unbranched_Chain 4

Chiral_Centers 4

ONatoms 6

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 4.56

logP 5.826

PSA 89.13

MR 138.929

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -223.7578

PM7_Total_Energy_ev -5723.25278

PM7_Electronic_Energy_ev -53490.67031

PM7_Dipole_Debye 4.3026

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.007

PM7_LUMO_Energy_ev -0.573

PM7_COSMO_Area_square_ang 504.75

PM7_COSMO_Volue_cubic_ang 612.31

PM7_Electron_Affinity_ev 0.573

PM7_Ionization_Energy_ev 9.007

PM7_Energy_Gap_ev 8.434

PM7_Global_Hardness_ev 4.217

PM7_Global_Softness_ev 0.23713540431586436

PM7_Chemical_Potential_ev -4.79

PM7_Electronigativity_ev 4.79

PM7_Back_Donation_Energy_ev -1.05425

PM7_Electrophilicity_ev 2.7204292150818117

OPENEYE_Name 2-[(3~{S},4~{S},5~{S},6~{S},7~{E},9~{E},11~{E})-4,6-dimethoxy-3,5,11-trimethyl-trideca-7,9,11-trienyl]-5,7-dihydroxy-3-methyl-chromen-4-one

SMILES c1c2c(c(cc1O)O)c(=O)c(c(o2)CCC(C)C(C(C)C(C=CC=CC(=CC)C)OC)OC)C

Canonical_SMILES C/C=C(/C=C/C=C/[C@@H]([C@H]([C@H]([C@H](CCc1oc2cc(O)cc(c2c(=O)c1C)O)C)OC)C)OC)C

InChI 1/C28H38O6/c1-8-17(2)11-9-10-12-23(32-6)20(5)28(33-7)18(3)13-14-24-19(4)27(31)26-22(30)15-21(29)16-25(26)34-24/h8-12,15-16,18,20,23,28-30H,13-14H2,1-7H3

InChI_3D 1S/C28H38O6/c1-8-17(2)11-9-10-12-23(32-6)20(5)28(33-7)18(3)13-14-24-19(4)27(31)26-22(30)15-21(29)16-25(26)34-24/h8-12,15-16,18,20,23,28-30H,13-14H2,1-7H3/b11-9+,12-10+,17-8+/t18-,20+,23-,28-/m0/s1

AuxInfo 1/0/N:17,18,19,16,20,21,22,14,10,12,11,13,24,23,2,1,15,26,8,27,5,6,25,9,4,3,7,28,31,32,29,33,34,30/rA:72cCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1s3;s1d2;s2d3;s3;s7;d8;;w10;s10;w12;;s11w14;s8;s14;s15;;;;;s9;s23;s13;s19s24;s20s25;s26s27;d7;s4s9;s5;s6;s21s25;s22s28;s1;s2;s10;s11;s12;s13;s14;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s24;s24;s25;s26;s27;s28;s31;s32;/rC:.868,1.5138,0;;1.736,-.0012,0;1.7374,1.0057,0;0,1.0057,0;.868,-.4978,0;2.6026,-.5032,0;3.4761,-.0036,0;3.4774,1.0034,0;10.4173,5.9872,0;10.4196,6.9872,0;9.5501,5.4892,0;9.5477,4.4892,0;12.1516,6.9832,0;11.2868,7.4852,0;4.3408,-.5059,0;12.1493,5.9832,0;11.2891,8.4852,0;5.581,3.3645,0;7.3154,4.3605,0;7.6846,5.7256,0;7.9421,1.2609,0;4.3446,1.5014,0;5.2118,1.9994,0;8.6805,3.9913,0;6.079,2.4973,0;7.8134,3.4933,0;6.9462,2.9953,0;2.5998,-1.5032,0;2.6052,1.5109,0;-.8675,1.5031,0;.8675,-1.4978,0;8.1826,4.8585,0;7.4441,2.1281,0;.8678,2.0138,0;-.4327,-.2506,0;10.8497,5.7362,0;9.9872,7.2382,0;9.1176,5.7402,0;9.9802,4.2382,0;12.5852,7.2322,0;4.5919,-.0736,0;4.0896,-.9383,0;4.7731,-.7571,0;11.6493,5.9843,0;12.6493,5.982,0;12.1481,5.4832,0;11.7891,8.484,0;10.7891,8.4864,0;11.2903,8.9852,0;6.0146,3.6135,0;5.1474,3.1155,0;5.332,3.7981,0;7.749,4.6095,0;7.0664,4.7941,0;6.8818,4.1115,0;8.1182,5.9746,0;7.251,5.4767,0;7.4356,6.1592,0;7.5085,1.0119,0;8.1911,.8273,0;8.3757,1.5099,0;4.5936,1.0678,0;4.0956,1.935,0;5.4608,1.5658,0;4.9628,2.4329,0;8.9295,3.5577,0;6.328,2.0637,0;8.0623,3.0597,0;6.6972,3.4289,0;-1.2998,1.2518,0;1.3004,-1.748,0;

Duplicates ChEBI32156

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000032000-0000032249/ChEBI32156.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000032000-0000032249/ChEBI32156.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000032000-0000032249/ChEBI32156.sdf

Formula	C₂₈H₃₈O₆
MW	470.6
InChIKey	BPELVOOPJCBAGM-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	72
Number_Heavy_Atoms	34
Number_Rings	2
Number_Bonds	73
Rotat_Bonds	13
Unbranched_Chain	4
Chiral_Centers	4
ONatoms	6
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	4.56
logP	5.826
PSA	89.13
MR	138.929
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-223.7578
PM7_Total_Energy_ev	-5723.25278
PM7_Electronic_Energy_ev	-53490.67031
PM7_Dipole_Debye	4.3026
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.007
PM7_LUMO_Energy_ev	-0.573
PM7_COSMO_Area_square_ang	504.75
PM7_COSMO_Volue_cubic_ang	612.31
PM7_Electron_Affinity_ev	0.573
PM7_Ionization_Energy_ev	9.007
PM7_Energy_Gap_ev	8.434
PM7_Global_Hardness_ev	4.217
PM7_Global_Softness_ev	0.23713540431586436
PM7_Chemical_Potential_ev	-4.79
PM7_Electronigativity_ev	4.79
PM7_Back_Donation_Energy_ev	-1.05425
PM7_Electrophilicity_ev	2.7204292150818117
OPENEYE_Name	2-[(3~{S},4~{S},5~{S},6~{S},7~{E},9~{E},11~{E})-4,6-dimethoxy-3,5,11-trimethyl-trideca-7,9,11-trienyl]-5,7-dihydroxy-3-methyl-chromen-4-one
SMILES	c1c2c(c(cc1O)O)c(=O)c(c(o2)CCC(C)C(C(C)C(C=CC=CC(=CC)C)OC)OC)C
Canonical_SMILES	C/C=C(/C=C/C=C/[C@@H]([C@H]([C@H]([C@H](CCc1oc2cc(O)cc(c2c(=O)c1C)O)C)OC)C)OC)C
InChI	1/C28H38O6/c1-8-17(2)11-9-10-12-23(32-6)20(5)28(33-7)18(3)13-14-24-19(4)27(31)26-22(30)15-21(29)16-25(26)34-24/h8-12,15-16,18,20,23,28-30H,13-14H2,1-7H3
InChI_3D	1S/C28H38O6/c1-8-17(2)11-9-10-12-23(32-6)20(5)28(33-7)18(3)13-14-24-19(4)27(31)26-22(30)15-21(29)16-25(26)34-24/h8-12,15-16,18,20,23,28-30H,13-14H2,1-7H3/b11-9+,12-10+,17-8+/t18-,20+,23-,28-/m0/s1
AuxInfo	1/0/N:17,18,19,16,20,21,22,14,10,12,11,13,24,23,2,1,15,26,8,27,5,6,25,9,4,3,7,28,31,32,29,33,34,30/rA:72cCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1s3;s1d2;s2d3;s3;s7;d8;;w10;s10;w12;;s11w14;s8;s14;s15;;;;;s9;s23;s13;s19s24;s20s25;s26s27;d7;s4s9;s5;s6;s21s25;s22s28;s1;s2;s10;s11;s12;s13;s14;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s24;s24;s25;s26;s27;s28;s31;s32;/rC:.868,1.5138,0;;1.736,-.0012,0;1.7374,1.0057,0;0,1.0057,0;.868,-.4978,0;2.6026,-.5032,0;3.4761,-.0036,0;3.4774,1.0034,0;10.4173,5.9872,0;10.4196,6.9872,0;9.5501,5.4892,0;9.5477,4.4892,0;12.1516,6.9832,0;11.2868,7.4852,0;4.3408,-.5059,0;12.1493,5.9832,0;11.2891,8.4852,0;5.581,3.3645,0;7.3154,4.3605,0;7.6846,5.7256,0;7.9421,1.2609,0;4.3446,1.5014,0;5.2118,1.9994,0;8.6805,3.9913,0;6.079,2.4973,0;7.8134,3.4933,0;6.9462,2.9953,0;2.5998,-1.5032,0;2.6052,1.5109,0;-.8675,1.5031,0;.8675,-1.4978,0;8.1826,4.8585,0;7.4441,2.1281,0;.8678,2.0138,0;-.4327,-.2506,0;10.8497,5.7362,0;9.9872,7.2382,0;9.1176,5.7402,0;9.9802,4.2382,0;12.5852,7.2322,0;4.5919,-.0736,0;4.0896,-.9383,0;4.7731,-.7571,0;11.6493,5.9843,0;12.6493,5.982,0;12.1481,5.4832,0;11.7891,8.484,0;10.7891,8.4864,0;11.2903,8.9852,0;6.0146,3.6135,0;5.1474,3.1155,0;5.332,3.7981,0;7.749,4.6095,0;7.0664,4.7941,0;6.8818,4.1115,0;8.1182,5.9746,0;7.251,5.4767,0;7.4356,6.1592,0;7.5085,1.0119,0;8.1911,.8273,0;8.3757,1.5099,0;4.5936,1.0678,0;4.0956,1.935,0;5.4608,1.5658,0;4.9628,2.4329,0;8.9295,3.5577,0;6.328,2.0637,0;8.0623,3.0597,0;6.6972,3.4289,0;-1.2998,1.2518,0;1.3004,-1.748,0;
Duplicates	ChEBI32156
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000032000-0000032249/ChEBI32156.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000032000-0000032249/ChEBI32156.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000032000-0000032249/ChEBI32156.sdf