CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI182047_s0 (97341)

Formula C₂₀H₃₂O₄

MW 336.47

InChIKey UTBCORIJXVSSBE-MPIMZMORNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 56

Number_Heavy_Atoms 24

Number_Rings 2

Number_Bonds 57

Rotat_Bonds 9

Unbranched_Chain 3

Chiral_Centers 4

ONatoms 4

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 2.08

logP 3.5411

PSA 77.76

MR 96.6534

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -185.93603

PM7_Total_Energy_ev -4070.10365

PM7_Electronic_Energy_ev -34697.52655

PM7_Dipole_Debye 3.06261

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.597

PM7_LUMO_Energy_ev 0.627

PM7_COSMO_Area_square_ang 357.23

PM7_COSMO_Volue_cubic_ang 443.7

PM7_Electron_Affinity_ev -0.627

PM7_Ionization_Energy_ev 9.597

PM7_Energy_Gap_ev 10.224

PM7_Global_Hardness_ev 5.112

PM7_Global_Softness_ev 0.19561815336463223

PM7_Chemical_Potential_ev -4.485

PM7_Electronigativity_ev 4.485

PM7_Back_Donation_Energy_ev -1.278

PM7_Electrophilicity_ev 1.9674515845070422

OPENEYE_Name (1~{R},4~{a}~{R},5~{R},8~{a}~{S})-5-[(~{E})-5-hydroxy-3-(hydroxymethyl)pent-3-enyl]-1,4~{a}-dimethyl-6-methylene-decalin-1-carboxylic acid

SMILES C1(=C)CCC2C(CCCC2(C1CCC(=CCO)CO)C)(C(=O)O)C

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

InChI 1/C20H32O4/c1-14-5-8-17-19(2,10-4-11-20(17,3)18(23)24)16(14)7-6-15(13-22)9-12-21/h9,16-17,21-22H,1,4-8,10-13H2,2-3H3,(H,23,24)/f/h23H

InChI_3D 1S/C20H32O4/c1-14-5-8-17-19(2,10-4-11-20(17,3)18(23)24)16(14)7-6-15(13-22)9-12-21/h9,16-17,21-22H,1,4-8,10-13H2,2-3H3,(H,23,24)/b15-9+/t16-,17+,19-,20-/m1/s1

AuxInfo 1/1/N:2,16,15,8,6,18,20,7,3,10,9,17,19,1,4,11,12,5,14,13,23,24,21,22/E:(23,24)/F:2,16,15,8,6,18,20,7,3,10,9,17,19,1,4,11,12,5,14,13,23,24,22,21/rA:56cCCCCCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;w3;;s1;s6;;s8;s8;s1;s7;s5s9s12;s10s11s12;s13;s14;s3;s4;s4;s11s18;d5;s5;s17;s19;s2;s2;s3;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s12;s15;s15;s15;s16;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s22;s23;s24;/rC:;-1.5143,-.8772,0;-2.5254,-3.1993,0;-1.5405,-3.3722,0;3.724,2.8547,0;0,1.0057,0;.8679,1.5135,0;3.4748,.0022,0;3.4735,1.0079,0;2.6038,-.4989,0;.8679,-.4978,0;1.7358,1.0057,0;2.6012,1.5124,0;1.7371,0,0;1.4712,2.8487,0;.8716,.501,0;-3.1676,-3.9658,0;-.8982,-2.6057,0;-1.1977,-4.3117,0;-.256,-1.8392,0;3.3806,3.7939,0;4.7091,2.6826,0;-3.8098,-4.7323,0;-.855,-5.2511,0;-1.5136,-1.3772,0;-1.9477,-.6278,0;-2.6967,-2.7296,0;-.4922,.9179,0;-.1728,1.4749,0;.5458,1.8959,0;1.19,1.8959,0;3.9672,.0892,0;3.6455,-.4677,0;3.6445,1.4777,0;3.966,.9214,0;2.925,-.8821,0;2.2825,-.882,0;1.1888,-.8813,0;2.1697,.7573,0;1.0894,2.5258,0;1.853,3.1715,0;1.1484,3.2305,0;.6211,.0682,0;.4389,.7514,0;1.1221,.9337,0;-2.7844,-4.2869,0;-3.5509,-3.6447,0;-1.2815,-2.2846,0;-.515,-2.9268,0;-.728,-4.1403,0;-1.6675,-4.483,0;.1273,-2.1603,0;-.6393,-1.5181,0;5.0299,3.0661,0;-3.6385,-5.2021,0;-.3626,-5.3376,0;

Duplicates ChEBI182047_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182000-0000182249/ChEBI182047_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182000-0000182249/ChEBI182047_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182000-0000182249/ChEBI182047_s0.sdf

Formula	C₂₀H₃₂O₄
MW	336.47
InChIKey	UTBCORIJXVSSBE-MPIMZMORNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	56
Number_Heavy_Atoms	24
Number_Rings	2
Number_Bonds	57
Rotat_Bonds	9
Unbranched_Chain	3
Chiral_Centers	4
ONatoms	4
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	2.08
logP	3.5411
PSA	77.76
MR	96.6534
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-185.93603
PM7_Total_Energy_ev	-4070.10365
PM7_Electronic_Energy_ev	-34697.52655
PM7_Dipole_Debye	3.06261
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.597
PM7_LUMO_Energy_ev	0.627
PM7_COSMO_Area_square_ang	357.23
PM7_COSMO_Volue_cubic_ang	443.7
PM7_Electron_Affinity_ev	-0.627
PM7_Ionization_Energy_ev	9.597
PM7_Energy_Gap_ev	10.224
PM7_Global_Hardness_ev	5.112
PM7_Global_Softness_ev	0.19561815336463223
PM7_Chemical_Potential_ev	-4.485
PM7_Electronigativity_ev	4.485
PM7_Back_Donation_Energy_ev	-1.278
PM7_Electrophilicity_ev	1.9674515845070422
OPENEYE_Name	(1~{R},4~{a}~{R},5~{R},8~{a}~{S})-5-[(~{E})-5-hydroxy-3-(hydroxymethyl)pent-3-enyl]-1,4~{a}-dimethyl-6-methylene-decalin-1-carboxylic acid
SMILES	C1(=C)CCC2C(CCCC2(C1CCC(=CCO)CO)C)(C(=O)O)C
Canonical_SMILES	OC/C=C(CC[C@@H]1C(=C)CC[C@H]2[C@]1(C)CCC[C@@]2(C)C(=O)O)/CO
InChI	1/C20H32O4/c1-14-5-8-17-19(2,10-4-11-20(17,3)18(23)24)16(14)7-6-15(13-22)9-12-21/h9,16-17,21-22H,1,4-8,10-13H2,2-3H3,(H,23,24)/f/h23H
InChI_3D	1S/C20H32O4/c1-14-5-8-17-19(2,10-4-11-20(17,3)18(23)24)16(14)7-6-15(13-22)9-12-21/h9,16-17,21-22H,1,4-8,10-13H2,2-3H3,(H,23,24)/b15-9+/t16-,17+,19-,20-/m1/s1
AuxInfo	1/1/N:2,16,15,8,6,18,20,7,3,10,9,17,19,1,4,11,12,5,14,13,23,24,21,22/E:(23,24)/F:2,16,15,8,6,18,20,7,3,10,9,17,19,1,4,11,12,5,14,13,23,24,22,21/rA:56cCCCCCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;w3;;s1;s6;;s8;s8;s1;s7;s5s9s12;s10s11s12;s13;s14;s3;s4;s4;s11s18;d5;s5;s17;s19;s2;s2;s3;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s12;s15;s15;s15;s16;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s22;s23;s24;/rC:;-1.5143,-.8772,0;-2.5254,-3.1993,0;-1.5405,-3.3722,0;3.724,2.8547,0;0,1.0057,0;.8679,1.5135,0;3.4748,.0022,0;3.4735,1.0079,0;2.6038,-.4989,0;.8679,-.4978,0;1.7358,1.0057,0;2.6012,1.5124,0;1.7371,0,0;1.4712,2.8487,0;.8716,.501,0;-3.1676,-3.9658,0;-.8982,-2.6057,0;-1.1977,-4.3117,0;-.256,-1.8392,0;3.3806,3.7939,0;4.7091,2.6826,0;-3.8098,-4.7323,0;-.855,-5.2511,0;-1.5136,-1.3772,0;-1.9477,-.6278,0;-2.6967,-2.7296,0;-.4922,.9179,0;-.1728,1.4749,0;.5458,1.8959,0;1.19,1.8959,0;3.9672,.0892,0;3.6455,-.4677,0;3.6445,1.4777,0;3.966,.9214,0;2.925,-.8821,0;2.2825,-.882,0;1.1888,-.8813,0;2.1697,.7573,0;1.0894,2.5258,0;1.853,3.1715,0;1.1484,3.2305,0;.6211,.0682,0;.4389,.7514,0;1.1221,.9337,0;-2.7844,-4.2869,0;-3.5509,-3.6447,0;-1.2815,-2.2846,0;-.515,-2.9268,0;-.728,-4.1403,0;-1.6675,-4.483,0;.1273,-2.1603,0;-.6393,-1.5181,0;5.0299,3.0661,0;-3.6385,-5.2021,0;-.3626,-5.3376,0;
Duplicates	ChEBI182047_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182000-0000182249/ChEBI182047_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182000-0000182249/ChEBI182047_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182000-0000182249/ChEBI182047_s0.sdf