CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI185287_s0 (99928)

Formula C₂₅H₄₀O₆

MW 436.59

InChIKey WCXUHQRLXBOHIU-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 71

Number_Heavy_Atoms 31

Number_Rings 3

Number_Bonds 73

Rotat_Bonds 10

Unbranched_Chain 2

Chiral_Centers 8

ONatoms 6

HB_Donor 4

HB_Acceptor 5

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 1.86

logP 2.8823

PSA 107.22

MR 120.449

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -282.09201

PM7_Total_Energy_ev -5383.12696

PM7_Electronic_Energy_ev -51734.30288

PM7_Dipole_Debye 10.06032

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.657

PM7_LUMO_Energy_ev -0.403

PM7_COSMO_Area_square_ang 442.29

PM7_COSMO_Volue_cubic_ang 562.23

PM7_Electron_Affinity_ev 0.403

PM7_Ionization_Energy_ev 9.657

PM7_Energy_Gap_ev 9.254

PM7_Global_Hardness_ev 4.627

PM7_Global_Softness_ev 0.2161227577263886

PM7_Chemical_Potential_ev -5.03

PM7_Electronigativity_ev 5.03

PM7_Back_Donation_Energy_ev -1.15675

PM7_Electrophilicity_ev 2.7340501404797926

OPENEYE_Name (2~{S})-2-[(~{E})-5-[(1~{R},2~{R},4~{R},4~{a}~{S},5~{S},6~{R},8~{a}~{S})-2,4,6-trihydroxy-5-(hydroxymethyl)-2,5,8~{a}-trimethyl-decalin-1-yl]-3-methyl-pent-2-enyl]-3-methyl-2~{H}-furan-5-one

SMILES C1=C(C(OC1=O)CC=C(C)CCC2C3(CCC(C(C3C(CC2(C)O)O)(C)CO)O)C)C

Canonical_SMILES OC[C@@]1(C)[C@H](O)CC[C@]2([C@@H]1[C@H](O)C[C@@]([C@@H]2CC/C(=C/C[C@@H]1OC(=O)C=C1C)/C)(C)O)C

InChI 1/C25H40O6/c1-15(6-8-18-16(2)12-21(29)31-18)7-9-19-23(3)11-10-20(28)24(4,14-26)22(23)17(27)13-25(19,5)30/h6,12,17-20,22,26-28,30H,7-11,13-14H2,1-5H3

InChI_3D 1S/C25H40O6/c1-15(6-8-18-16(2)12-21(29)31-18)7-9-19-23(3)11-10-20(28)24(4,14-26)22(23)17(27)13-25(19,5)30/h6,12,17-20,22,26-28,30H,7-11,13-14H2,1-5H3/b15-6+/t17-,18+,19-,20-,22+,23-,24+,25-/m1/s1

AuxInfo 1/0/N:18,17,19,20,21,4,23,22,24,6,7,1,8,25,5,2,13,9,11,12,3,10,14,15,16,31,29,28,26,30,27/rA:71cCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;w4;;s6;;s2;;;s6;s8s10;s7s10s11;s10s12;s8s11;s2;s5;s14;s15;s16;s4s9;s5;s11s23;s15;d3;s3s9;s12;s13;s16;s25;s1;s4;s6;s6;s7;s7;s8;s8;s9;s10;s11;s12;s13;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s28;s29;s30;s31;/rC:;1.0015,0,0;-.3065,.9518,0;2.6908,3.3319,0;3.6908,3.3308,0;2.9195,6.6165,0;3.8633,6.2697,0;6.1629,8.217,0;1.3133,.9518,0;4.452,7.9127,0;5.5693,6.5764,0;2.7421,7.6064,0;5.2171,8.5567,0;4.6281,6.9226,0;3.5086,8.2495,0;6.3389,7.2269,0;1.5883,-.8097,0;4.1899,2.4643,0;5.3947,7.5646,0;4.3774,9.7686,0;7.2182,5.7138,0;2.1899,2.4664,0;4.1918,4.1963,0;4.6927,5.0618,0;2.1658,9.3716,0;-1.2577,1.2604,0;.5008,1.5426,0;1.0988,7.0049,0;6.0871,10.0751,0;7.9821,7.8289,0;1.3985,10.0129,0;-.2944,-.4041,0;2.4413,3.7652,0;2.4195,6.6161,0;2.8321,6.1242,0;3.6137,5.8365,0;4.2479,5.9501,0;6.6629,8.2182,0;6.248,8.7097,0;1.7697,.7476,0;4.0702,7.5899,0;5.9527,6.2555,0;2.4918,8.0392,0;4.8334,8.8771,0;1.9932,-.5163,0;1.1834,-1.1031,0;1.8817,-1.2146,0;3.7566,2.2147,0;4.6232,2.7138,0;4.4395,2.031,0;5.7158,7.1813,0;5.0737,7.948,0;5.7781,7.8857,0;3.9433,10.0168,0;4.8114,9.5204,0;4.6256,10.2026,0;6.7859,5.4626,0;7.6505,5.965,0;7.4694,5.2815,0;2.6227,2.216,0;1.7572,2.7169,0;4.6245,3.9459,0;3.759,4.4468,0;4.2599,5.3123,0;5.1254,4.8114,0;2.4864,9.7553,0;1.8452,8.988,0;.7152,7.3256,0;5.8356,10.5073,0;8.3658,7.5083,0;1.4843,10.5054,0;

Duplicates ChEBI185287_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185250-0000185499/ChEBI185287_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185250-0000185499/ChEBI185287_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185250-0000185499/ChEBI185287_s0.sdf

Formula	C₂₅H₄₀O₆
MW	436.59
InChIKey	WCXUHQRLXBOHIU-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	71
Number_Heavy_Atoms	31
Number_Rings	3
Number_Bonds	73
Rotat_Bonds	10
Unbranched_Chain	2
Chiral_Centers	8
ONatoms	6
HB_Donor	4
HB_Acceptor	5
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	1.86
logP	2.8823
PSA	107.22
MR	120.449
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-282.09201
PM7_Total_Energy_ev	-5383.12696
PM7_Electronic_Energy_ev	-51734.30288
PM7_Dipole_Debye	10.06032
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.657
PM7_LUMO_Energy_ev	-0.403
PM7_COSMO_Area_square_ang	442.29
PM7_COSMO_Volue_cubic_ang	562.23
PM7_Electron_Affinity_ev	0.403
PM7_Ionization_Energy_ev	9.657
PM7_Energy_Gap_ev	9.254
PM7_Global_Hardness_ev	4.627
PM7_Global_Softness_ev	0.2161227577263886
PM7_Chemical_Potential_ev	-5.03
PM7_Electronigativity_ev	5.03
PM7_Back_Donation_Energy_ev	-1.15675
PM7_Electrophilicity_ev	2.7340501404797926
OPENEYE_Name	(2~{S})-2-[(~{E})-5-[(1~{R},2~{R},4~{R},4~{a}~{S},5~{S},6~{R},8~{a}~{S})-2,4,6-trihydroxy-5-(hydroxymethyl)-2,5,8~{a}-trimethyl-decalin-1-yl]-3-methyl-pent-2-enyl]-3-methyl-2~{H}-furan-5-one
SMILES	C1=C(C(OC1=O)CC=C(C)CCC2C3(CCC(C(C3C(CC2(C)O)O)(C)CO)O)C)C
Canonical_SMILES	OC[C@@]1(C)[C@H](O)CC[C@]2([C@@H]1[C@H](O)C[C@@]([C@@H]2CC/C(=C/C[C@@H]1OC(=O)C=C1C)/C)(C)O)C
InChI	1/C25H40O6/c1-15(6-8-18-16(2)12-21(29)31-18)7-9-19-23(3)11-10-20(28)24(4,14-26)22(23)17(27)13-25(19,5)30/h6,12,17-20,22,26-28,30H,7-11,13-14H2,1-5H3
InChI_3D	1S/C25H40O6/c1-15(6-8-18-16(2)12-21(29)31-18)7-9-19-23(3)11-10-20(28)24(4,14-26)22(23)17(27)13-25(19,5)30/h6,12,17-20,22,26-28,30H,7-11,13-14H2,1-5H3/b15-6+/t17-,18+,19-,20-,22+,23-,24+,25-/m1/s1
AuxInfo	1/0/N:18,17,19,20,21,4,23,22,24,6,7,1,8,25,5,2,13,9,11,12,3,10,14,15,16,31,29,28,26,30,27/rA:71cCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;w4;;s6;;s2;;;s6;s8s10;s7s10s11;s10s12;s8s11;s2;s5;s14;s15;s16;s4s9;s5;s11s23;s15;d3;s3s9;s12;s13;s16;s25;s1;s4;s6;s6;s7;s7;s8;s8;s9;s10;s11;s12;s13;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s28;s29;s30;s31;/rC:;1.0015,0,0;-.3065,.9518,0;2.6908,3.3319,0;3.6908,3.3308,0;2.9195,6.6165,0;3.8633,6.2697,0;6.1629,8.217,0;1.3133,.9518,0;4.452,7.9127,0;5.5693,6.5764,0;2.7421,7.6064,0;5.2171,8.5567,0;4.6281,6.9226,0;3.5086,8.2495,0;6.3389,7.2269,0;1.5883,-.8097,0;4.1899,2.4643,0;5.3947,7.5646,0;4.3774,9.7686,0;7.2182,5.7138,0;2.1899,2.4664,0;4.1918,4.1963,0;4.6927,5.0618,0;2.1658,9.3716,0;-1.2577,1.2604,0;.5008,1.5426,0;1.0988,7.0049,0;6.0871,10.0751,0;7.9821,7.8289,0;1.3985,10.0129,0;-.2944,-.4041,0;2.4413,3.7652,0;2.4195,6.6161,0;2.8321,6.1242,0;3.6137,5.8365,0;4.2479,5.9501,0;6.6629,8.2182,0;6.248,8.7097,0;1.7697,.7476,0;4.0702,7.5899,0;5.9527,6.2555,0;2.4918,8.0392,0;4.8334,8.8771,0;1.9932,-.5163,0;1.1834,-1.1031,0;1.8817,-1.2146,0;3.7566,2.2147,0;4.6232,2.7138,0;4.4395,2.031,0;5.7158,7.1813,0;5.0737,7.948,0;5.7781,7.8857,0;3.9433,10.0168,0;4.8114,9.5204,0;4.6256,10.2026,0;6.7859,5.4626,0;7.6505,5.965,0;7.4694,5.2815,0;2.6227,2.216,0;1.7572,2.7169,0;4.6245,3.9459,0;3.759,4.4468,0;4.2599,5.3123,0;5.1254,4.8114,0;2.4864,9.7553,0;1.8452,8.988,0;.7152,7.3256,0;5.8356,10.5073,0;8.3658,7.5083,0;1.4843,10.5054,0;
Duplicates	ChEBI185287_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185250-0000185499/ChEBI185287_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185250-0000185499/ChEBI185287_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185250-0000185499/ChEBI185287_s0.sdf