CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI181576 (97080)

Formula C₂₀H₂₈O₅

MW 348.44

InChIKey KPJIGLLMDBHXEB-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 53

Number_Heavy_Atoms 25

Number_Rings 3

Number_Bonds 55

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 5

ONatoms 5

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 1.62

logP 2.1708

PSA 83.83

MR 94.2526

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -189.73408

PM7_Total_Energy_ev -4310.36208

PM7_Electronic_Energy_ev -36153.91914

PM7_Dipole_Debye 6.14168

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.904

PM7_LUMO_Energy_ev -1.283

PM7_COSMO_Area_square_ang 345.04

PM7_COSMO_Volue_cubic_ang 431.49

PM7_Electron_Affinity_ev 1.283

PM7_Ionization_Energy_ev 9.904

PM7_Energy_Gap_ev 8.621

PM7_Global_Hardness_ev 4.3105

PM7_Global_Softness_ev 0.23199164830066119

PM7_Chemical_Potential_ev -5.5935

PM7_Electronigativity_ev 5.5935

PM7_Back_Donation_Energy_ev -1.077625

PM7_Electrophilicity_ev 3.6291894501797937

OPENEYE_Name 4-[2-[(1~{R},4~{a}~{S},5~{R},6~{R},8~{a}~{S})-6-hydroxy-5-(hydroxymethyl)-5,8~{a}-dimethyl-2-methylene-decalin-1-yl]acetyl]-2~{H}-furan-5-one

SMILES C1=C(C(=O)OC1)C(=O)CC2C(=C)CCC3C2(CCC(C3(C)CO)O)C

Canonical_SMILES OC[C@]1(C)[C@H](O)CC[C@@]2([C@@H]1CCC(=C)[C@H]2CC(=O)C1=CCOC1=O)C

InChI 1/C20H28O5/c1-12-4-5-16-19(2,8-6-17(23)20(16,3)11-21)14(12)10-15(22)13-7-9-25-18(13)24/h7,14,16-17,21,23H,1,4-6,8-11H2,2-3H3

InChI_3D 1S/C20H28O5/c1-12-4-5-16-19(2,8-6-17(23)20(16,3)11-21)14(12)10-15(22)13-7-9-25-18(13)24/h7,14,16-17,21,23H,1,4-6,8-11H2,2-3H3/t14-,16+,17-,19+,20+/m1/s1

AuxInfo 1/0/N:5,17,18,8,9,10,1,11,7,19,20,4,2,12,6,13,14,3,15,16,25,22,24,21,23/rA:53cCCCCCCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s2;;d4;s2;s1;s4;s8;;s10;s4;s9;s10;s11s12s13;s13s14;s15;s16;s6s12;s16;d3;d6;s3s7;s14;s20;s1;s5;s5;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s13;s14;s17;s17;s17;s18;s18;s18;s19;s19;s20;s20;s24;s25;/rC:;-1.0015,0,0;-1.308,.9518,0;-4.4759,-.153,0;-4.5416,.8448,0;-1.5903,-.8082,0;.3118,.9518,0;-5.3112,-.7131,0;-5.2496,-1.7168,0;-2.5424,-3.0402,0;-2.6114,-2.0377,0;-3.5791,-.5966,0;-4.3444,-2.1548,0;-3.3784,-3.5992,0;-3.5084,-1.5957,0;-4.2833,-3.1558,0;-4.4065,-1.1559,0;-6.0225,-2.9615,0;-2.5847,-.7024,0;-4.7727,-4.8359,0;-2.2592,1.2604,0;-1.1848,-1.7223,0;-.5007,1.5426,0;-2.1669,-4.8621,0;-5.0524,-5.796,0;.2934,-.4049,0;-4.1259,1.1227,0;-4.9901,1.0659,0;.5623,1.3845,0;.7682,.7476,0;-5.5125,-.2554,0;-5.7971,-.8309,0;-5.7466,-1.6622,0;-5.3878,-2.1973,0;-2.3405,-3.4976,0;-2.057,-2.9202,0;-2.1142,-2.091,0;-2.4721,-1.5575,0;-3.4397,-.1164,0;-3.8965,-2.3768,0;-3.6734,-4.003,0;-4.6264,-1.605,0;-4.8556,-.936,0;-4.1866,-.7069,0;-6.078,-3.4584,0;-5.967,-2.4646,0;-6.5194,-2.906,0;-2.5318,-.2052,0;-2.6376,-1.1996,0;-5.2528,-4.6961,0;-4.2927,-4.9758,0;-2.3064,-5.3423,0;-5.5381,-5.9149,0;

Duplicates ChEBI181576

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181500-0000181749/ChEBI181576.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181500-0000181749/ChEBI181576.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181500-0000181749/ChEBI181576.sdf

Formula	C₂₀H₂₈O₅
MW	348.44
InChIKey	KPJIGLLMDBHXEB-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	53
Number_Heavy_Atoms	25
Number_Rings	3
Number_Bonds	55
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	5
ONatoms	5
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	1.62
logP	2.1708
PSA	83.83
MR	94.2526
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-189.73408
PM7_Total_Energy_ev	-4310.36208
PM7_Electronic_Energy_ev	-36153.91914
PM7_Dipole_Debye	6.14168
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.904
PM7_LUMO_Energy_ev	-1.283
PM7_COSMO_Area_square_ang	345.04
PM7_COSMO_Volue_cubic_ang	431.49
PM7_Electron_Affinity_ev	1.283
PM7_Ionization_Energy_ev	9.904
PM7_Energy_Gap_ev	8.621
PM7_Global_Hardness_ev	4.3105
PM7_Global_Softness_ev	0.23199164830066119
PM7_Chemical_Potential_ev	-5.5935
PM7_Electronigativity_ev	5.5935
PM7_Back_Donation_Energy_ev	-1.077625
PM7_Electrophilicity_ev	3.6291894501797937
OPENEYE_Name	4-[2-[(1~{R},4~{a}~{S},5~{R},6~{R},8~{a}~{S})-6-hydroxy-5-(hydroxymethyl)-5,8~{a}-dimethyl-2-methylene-decalin-1-yl]acetyl]-2~{H}-furan-5-one
SMILES	C1=C(C(=O)OC1)C(=O)CC2C(=C)CCC3C2(CCC(C3(C)CO)O)C
Canonical_SMILES	OC[C@]1(C)[C@H](O)CC[C@@]2([C@@H]1CCC(=C)[C@H]2CC(=O)C1=CCOC1=O)C
InChI	1/C20H28O5/c1-12-4-5-16-19(2,8-6-17(23)20(16,3)11-21)14(12)10-15(22)13-7-9-25-18(13)24/h7,14,16-17,21,23H,1,4-6,8-11H2,2-3H3
InChI_3D	1S/C20H28O5/c1-12-4-5-16-19(2,8-6-17(23)20(16,3)11-21)14(12)10-15(22)13-7-9-25-18(13)24/h7,14,16-17,21,23H,1,4-6,8-11H2,2-3H3/t14-,16+,17-,19+,20+/m1/s1
AuxInfo	1/0/N:5,17,18,8,9,10,1,11,7,19,20,4,2,12,6,13,14,3,15,16,25,22,24,21,23/rA:53cCCCCCCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s2;;d4;s2;s1;s4;s8;;s10;s4;s9;s10;s11s12s13;s13s14;s15;s16;s6s12;s16;d3;d6;s3s7;s14;s20;s1;s5;s5;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s13;s14;s17;s17;s17;s18;s18;s18;s19;s19;s20;s20;s24;s25;/rC:;-1.0015,0,0;-1.308,.9518,0;-4.4759,-.153,0;-4.5416,.8448,0;-1.5903,-.8082,0;.3118,.9518,0;-5.3112,-.7131,0;-5.2496,-1.7168,0;-2.5424,-3.0402,0;-2.6114,-2.0377,0;-3.5791,-.5966,0;-4.3444,-2.1548,0;-3.3784,-3.5992,0;-3.5084,-1.5957,0;-4.2833,-3.1558,0;-4.4065,-1.1559,0;-6.0225,-2.9615,0;-2.5847,-.7024,0;-4.7727,-4.8359,0;-2.2592,1.2604,0;-1.1848,-1.7223,0;-.5007,1.5426,0;-2.1669,-4.8621,0;-5.0524,-5.796,0;.2934,-.4049,0;-4.1259,1.1227,0;-4.9901,1.0659,0;.5623,1.3845,0;.7682,.7476,0;-5.5125,-.2554,0;-5.7971,-.8309,0;-5.7466,-1.6622,0;-5.3878,-2.1973,0;-2.3405,-3.4976,0;-2.057,-2.9202,0;-2.1142,-2.091,0;-2.4721,-1.5575,0;-3.4397,-.1164,0;-3.8965,-2.3768,0;-3.6734,-4.003,0;-4.6264,-1.605,0;-4.8556,-.936,0;-4.1866,-.7069,0;-6.078,-3.4584,0;-5.967,-2.4646,0;-6.5194,-2.906,0;-2.5318,-.2052,0;-2.6376,-1.1996,0;-5.2528,-4.6961,0;-4.2927,-4.9758,0;-2.3064,-5.3423,0;-5.5381,-5.9149,0;
Duplicates	ChEBI181576
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181500-0000181749/ChEBI181576.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181500-0000181749/ChEBI181576.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181500-0000181749/ChEBI181576.sdf