CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI32157 (10078)

Formula C₂₉H₄₀O₆

MW 484.63

InChIKey BXPDHYNAAYOQOQ-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 75

Number_Heavy_Atoms 35

Number_Rings 2

Number_Bonds 76

Rotat_Bonds 13

Unbranched_Chain 4

Chiral_Centers 4

ONatoms 6

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 4.97

logP 6.129

PSA 78.13

MR 143.398

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -205.28378

PM7_Total_Energy_ev -5872.28669

PM7_Electronic_Energy_ev -56116.9562

PM7_Dipole_Debye 4.63234

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.973

PM7_LUMO_Energy_ev -0.47

PM7_COSMO_Area_square_ang 523.42

PM7_COSMO_Volue_cubic_ang 636.55

PM7_Electron_Affinity_ev 0.47

PM7_Ionization_Energy_ev 8.973

PM7_Energy_Gap_ev 8.503

PM7_Global_Hardness_ev 4.2515

PM7_Global_Softness_ev 0.2352111019640127

PM7_Chemical_Potential_ev -4.7215

PM7_Electronigativity_ev 4.7215

PM7_Back_Donation_Energy_ev -1.062875

PM7_Electrophilicity_ev 2.621729066211925

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]-7-hydroxy-5-methoxy-3-methyl-chromen-4-one

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

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

InChI 1/C29H40O6/c1-9-18(2)12-10-11-13-23(32-6)21(5)29(34-8)19(3)14-15-24-20(4)28(31)27-25(33-7)16-22(30)17-26(27)35-24/h9-13,16-17,19,21,23,29-30H,14-15H2,1-8H3

InChI_3D 1S/C29H40O6/c1-9-18(2)12-10-11-13-23(32-6)21(5)29(34-8)19(3)14-15-24-20(4)28(31)27-25(33-7)16-22(30)17-26(27)35-24/h9-13,16-17,19,21,23,29-30H,14-15H2,1-8H3/b12-10+,13-11+,18-9+/t19-,21+,23-,29-/m0/s1

AuxInfo 1/0/N:17,18,19,16,20,22,21,23,14,10,12,11,13,25,24,2,1,15,27,8,28,5,26,9,6,4,3,7,29,32,30,34,33,35,31/rA:75cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1s3;s1d2;s2d3;s3;s7;d8;;w10;s10;w12;;s11w14;s8;s14;s15;;;;;;s9;s24;s13;s19s25;s20s26;s27s28;d7;s4s9;s5;s6s21;s22s26;s23s29;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;s23;s24;s24;s25;s25;s26;s27;s28;s29;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;.0012,-1.9973,0;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;-.2486,-1.5642,0;.251,-2.4305,0;-.4319,-2.2471,0;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;

Duplicates ChEBI32157

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000032000-0000032249/ChEBI32157.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000032000-0000032249/ChEBI32157.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000032000-0000032249/ChEBI32157.sdf

Formula	C₂₉H₄₀O₆
MW	484.63
InChIKey	BXPDHYNAAYOQOQ-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	75
Number_Heavy_Atoms	35
Number_Rings	2
Number_Bonds	76
Rotat_Bonds	13
Unbranched_Chain	4
Chiral_Centers	4
ONatoms	6
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	4.97
logP	6.129
PSA	78.13
MR	143.398
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-205.28378
PM7_Total_Energy_ev	-5872.28669
PM7_Electronic_Energy_ev	-56116.9562
PM7_Dipole_Debye	4.63234
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.973
PM7_LUMO_Energy_ev	-0.47
PM7_COSMO_Area_square_ang	523.42
PM7_COSMO_Volue_cubic_ang	636.55
PM7_Electron_Affinity_ev	0.47
PM7_Ionization_Energy_ev	8.973
PM7_Energy_Gap_ev	8.503
PM7_Global_Hardness_ev	4.2515
PM7_Global_Softness_ev	0.2352111019640127
PM7_Chemical_Potential_ev	-4.7215
PM7_Electronigativity_ev	4.7215
PM7_Back_Donation_Energy_ev	-1.062875
PM7_Electrophilicity_ev	2.621729066211925
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]-7-hydroxy-5-methoxy-3-methyl-chromen-4-one
SMILES	c1c2c(c(cc1O)OC)c(=O)c(c(o2)CCC(C)C(C(C)C(C=CC=CC(=CC)C)OC)OC)C
Canonical_SMILES	CO[C@H]([C@@H]([C@H](/C=C/C=C/C(=C/C)/C)OC)C)[C@H](CCc1oc2cc(O)cc(c2c(=O)c1C)OC)C
InChI	1/C29H40O6/c1-9-18(2)12-10-11-13-23(32-6)21(5)29(34-8)19(3)14-15-24-20(4)28(31)27-25(33-7)16-22(30)17-26(27)35-24/h9-13,16-17,19,21,23,29-30H,14-15H2,1-8H3
InChI_3D	1S/C29H40O6/c1-9-18(2)12-10-11-13-23(32-6)21(5)29(34-8)19(3)14-15-24-20(4)28(31)27-25(33-7)16-22(30)17-26(27)35-24/h9-13,16-17,19,21,23,29-30H,14-15H2,1-8H3/b12-10+,13-11+,18-9+/t19-,21+,23-,29-/m0/s1
AuxInfo	1/0/N:17,18,19,16,20,22,21,23,14,10,12,11,13,25,24,2,1,15,27,8,28,5,26,9,6,4,3,7,29,32,30,34,33,35,31/rA:75cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1s3;s1d2;s2d3;s3;s7;d8;;w10;s10;w12;;s11w14;s8;s14;s15;;;;;;s9;s24;s13;s19s25;s20s26;s27s28;d7;s4s9;s5;s6s21;s22s26;s23s29;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;s23;s24;s24;s25;s25;s26;s27;s28;s29;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;.0012,-1.9973,0;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;-.2486,-1.5642,0;.251,-2.4305,0;-.4319,-2.2471,0;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;
Duplicates	ChEBI32157
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000032000-0000032249/ChEBI32157.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000032000-0000032249/ChEBI32157.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000032000-0000032249/ChEBI32157.sdf