CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI181156_s0 (96824)

Formula C₂₀H₃₀O₅

MW 350.45

InChIKey LLKIVVHUJOPYIV-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 55

Number_Heavy_Atoms 25

Number_Rings 4

Number_Bonds 58

Rotat_Bonds 4

Unbranched_Chain 2

Chiral_Centers 8

ONatoms 5

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 2.07

logP 2

PSA 86.99

MR 93.6124

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -218.53453

PM7_Total_Energy_ev -4338.33289

PM7_Electronic_Energy_ev -38393.60205

PM7_Dipole_Debye 6.18698

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.52

PM7_LUMO_Energy_ev -0.555

PM7_COSMO_Area_square_ang 335.2

PM7_COSMO_Volue_cubic_ang 428.13

PM7_Electron_Affinity_ev 0.555

PM7_Ionization_Energy_ev 10.52

PM7_Energy_Gap_ev 9.965

PM7_Global_Hardness_ev 4.9825

PM7_Global_Softness_ev 0.2007024586051179

PM7_Chemical_Potential_ev -5.5375

PM7_Electronigativity_ev 5.5375

PM7_Back_Donation_Energy_ev -1.245625

PM7_Electrophilicity_ev 3.0771606874059207

OPENEYE_Name (4~{R},4~{a}~{S},6~{R},6~{a}~{R},7~{R},10~{a}~{R},11~{a}~{R},11~{b}~{R})-6,10~{a}-dihydroxy-4-(hydroxymethyl)-4,7,11~{b}-trimethyl-1,2,3,4~{a},5,6,6~{a},7,11,11~{a}-decahydronaphtho[2,1-f]benzofuran-9-one

SMILES C1=C2C(C3C(CC2(OC1=O)O)C4(CCCC(C4CC3O)(C)CO)C)C

Canonical_SMILES OC[C@]1(C)CCC[C@]2([C@@H]1C[C@@H](O)[C@H]1[C@H]2C[C@@]2(C(=CC(=O)O2)[C@@H]1C)O)C

InChI 1/C20H30O5/c1-11-12-7-16(23)25-20(12,24)9-13-17(11)14(22)8-15-18(2,10-21)5-4-6-19(13,15)3/h7,11,13-15,17,21-22,24H,4-6,8-10H2,1-3H3

InChI_3D 1S/C20H30O5/c1-11-12-7-16(23)25-20(12,24)9-13-17(11)14(22)8-15-18(2,10-21)5-4-6-19(13,15)3/h7,11,13-15,17,21-22,24H,4-6,8-10H2,1-3H3/t11-,13+,14+,15+,17+,18-,19+,20+/m0/s1

AuxInfo 1/0/N:17,19,18,4,6,5,1,7,8,20,9,2,11,13,10,3,12,16,15,14,25,23,21,24,22/rA:55cCCCCCCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s4;s4;;;s2;s7;s8;s9s11;s7s12;s2s8;s5s10s11;s6s10;s9;s15;s16;s16;d3;s3s14;s13;s14;s20;s1;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s10;s11;s12;s13;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s23;s24;s25;/rC:-6.0942,-2.5329,0;-4.3494,-2.5307,0;-6.0942,-1.5209,0;-.8784,.4971,0;-1.7411,-.0116,0;;-.8538,-2.5294,0;-3.4783,-1.0176,0;-3.4773,-3.0351,0;-.8614,-1.5111,0;-2.6056,-1.5175,0;-2.6065,-2.5307,0;-1.7309,-3.0359,0;-4.3474,-1.5209,0;-1.734,-1.0116,0;.0048,-1.0051,0;-4.1201,-3.8011,0;-.8707,-.5069,0;.9887,-.8266,0;.6115,-2.6466,0;-6.9623,-1.0246,0;-5.226,-1.0098,0;-.6058,-4.3763,0;-5.2147,-2.0186,0;.9582,-3.5845,0;-6.4475,-2.8867,0;-1.2032,.8772,0;-.5604,.8829,0;-2.2328,-.1023,0;-1.9161,.4568,0;.1676,.4711,0;.4929,-.0838,0;-.3618,-2.4401,0;-.6816,-2.9988,0;-3.8005,-.6352,0;-3.1579,-.6337,0;-3.1556,-3.4179,0;-1.293,-1.7635,0;-2.1724,-1.7672,0;-3.0396,-2.2808,0;-2.0522,-3.419,0;-3.7371,-4.1225,0;-4.5031,-3.4797,0;-4.4415,-4.1841,0;-.6184,-.9386,0;-1.123,-.0753,0;-.439,-.2546,0;.8995,-.3347,0;1.078,-1.3186,0;1.4807,-.7374,0;1.0805,-2.4732,0;.1425,-2.8199,0;-.7768,-4.8462,0;-5.2161,-2.5186,0;1.4511,-3.6689,0;

Duplicates ChEBI181156_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181000-0000181249/ChEBI181156_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181000-0000181249/ChEBI181156_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181000-0000181249/ChEBI181156_s0.sdf

Formula	C₂₀H₃₀O₅
MW	350.45
InChIKey	LLKIVVHUJOPYIV-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	55
Number_Heavy_Atoms	25
Number_Rings	4
Number_Bonds	58
Rotat_Bonds	4
Unbranched_Chain	2
Chiral_Centers	8
ONatoms	5
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	2.07
logP	2
PSA	86.99
MR	93.6124
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-218.53453
PM7_Total_Energy_ev	-4338.33289
PM7_Electronic_Energy_ev	-38393.60205
PM7_Dipole_Debye	6.18698
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.52
PM7_LUMO_Energy_ev	-0.555
PM7_COSMO_Area_square_ang	335.2
PM7_COSMO_Volue_cubic_ang	428.13
PM7_Electron_Affinity_ev	0.555
PM7_Ionization_Energy_ev	10.52
PM7_Energy_Gap_ev	9.965
PM7_Global_Hardness_ev	4.9825
PM7_Global_Softness_ev	0.2007024586051179
PM7_Chemical_Potential_ev	-5.5375
PM7_Electronigativity_ev	5.5375
PM7_Back_Donation_Energy_ev	-1.245625
PM7_Electrophilicity_ev	3.0771606874059207
OPENEYE_Name	(4~{R},4~{a}~{S},6~{R},6~{a}~{R},7~{R},10~{a}~{R},11~{a}~{R},11~{b}~{R})-6,10~{a}-dihydroxy-4-(hydroxymethyl)-4,7,11~{b}-trimethyl-1,2,3,4~{a},5,6,6~{a},7,11,11~{a}-decahydronaphtho[2,1-f]benzofuran-9-one
SMILES	C1=C2C(C3C(CC2(OC1=O)O)C4(CCCC(C4CC3O)(C)CO)C)C
Canonical_SMILES	OC[C@]1(C)CCC[C@]2([C@@H]1C[C@@H](O)[C@H]1[C@H]2C[C@@]2(C(=CC(=O)O2)[C@@H]1C)O)C
InChI	1/C20H30O5/c1-11-12-7-16(23)25-20(12,24)9-13-17(11)14(22)8-15-18(2,10-21)5-4-6-19(13,15)3/h7,11,13-15,17,21-22,24H,4-6,8-10H2,1-3H3
InChI_3D	1S/C20H30O5/c1-11-12-7-16(23)25-20(12,24)9-13-17(11)14(22)8-15-18(2,10-21)5-4-6-19(13,15)3/h7,11,13-15,17,21-22,24H,4-6,8-10H2,1-3H3/t11-,13+,14+,15+,17+,18-,19+,20+/m0/s1
AuxInfo	1/0/N:17,19,18,4,6,5,1,7,8,20,9,2,11,13,10,3,12,16,15,14,25,23,21,24,22/rA:55cCCCCCCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s4;s4;;;s2;s7;s8;s9s11;s7s12;s2s8;s5s10s11;s6s10;s9;s15;s16;s16;d3;s3s14;s13;s14;s20;s1;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s10;s11;s12;s13;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s23;s24;s25;/rC:-6.0942,-2.5329,0;-4.3494,-2.5307,0;-6.0942,-1.5209,0;-.8784,.4971,0;-1.7411,-.0116,0;;-.8538,-2.5294,0;-3.4783,-1.0176,0;-3.4773,-3.0351,0;-.8614,-1.5111,0;-2.6056,-1.5175,0;-2.6065,-2.5307,0;-1.7309,-3.0359,0;-4.3474,-1.5209,0;-1.734,-1.0116,0;.0048,-1.0051,0;-4.1201,-3.8011,0;-.8707,-.5069,0;.9887,-.8266,0;.6115,-2.6466,0;-6.9623,-1.0246,0;-5.226,-1.0098,0;-.6058,-4.3763,0;-5.2147,-2.0186,0;.9582,-3.5845,0;-6.4475,-2.8867,0;-1.2032,.8772,0;-.5604,.8829,0;-2.2328,-.1023,0;-1.9161,.4568,0;.1676,.4711,0;.4929,-.0838,0;-.3618,-2.4401,0;-.6816,-2.9988,0;-3.8005,-.6352,0;-3.1579,-.6337,0;-3.1556,-3.4179,0;-1.293,-1.7635,0;-2.1724,-1.7672,0;-3.0396,-2.2808,0;-2.0522,-3.419,0;-3.7371,-4.1225,0;-4.5031,-3.4797,0;-4.4415,-4.1841,0;-.6184,-.9386,0;-1.123,-.0753,0;-.439,-.2546,0;.8995,-.3347,0;1.078,-1.3186,0;1.4807,-.7374,0;1.0805,-2.4732,0;.1425,-2.8199,0;-.7768,-4.8462,0;-5.2161,-2.5186,0;1.4511,-3.6689,0;
Duplicates	ChEBI181156_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181000-0000181249/ChEBI181156_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181000-0000181249/ChEBI181156_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181000-0000181249/ChEBI181156_s0.sdf