CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI181886_s0 (97258)

Formula C₂₀H₃₂O₃

MW 320.47

InChIKey LMODNMXJBXUOQF-PKSOQXRJNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 55

Number_Heavy_Atoms 23

Number_Rings 2

Number_Bonds 56

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 5

ONatoms 3

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 4.06

logP 4.5671

PSA 57.53

MR 95.5296

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -153.87246

PM7_Total_Energy_ev -3775.20515

PM7_Electronic_Energy_ev -33064.2501

PM7_Dipole_Debye 3.13601

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.696

PM7_LUMO_Energy_ev 0.643

PM7_COSMO_Area_square_ang 348.64

PM7_COSMO_Volue_cubic_ang 438.54

PM7_Electron_Affinity_ev -0.643

PM7_Ionization_Energy_ev 9.696

PM7_Energy_Gap_ev 10.339

PM7_Global_Hardness_ev 5.1695

PM7_Global_Softness_ev 0.19344230583228553

PM7_Chemical_Potential_ev -4.5265

PM7_Electronigativity_ev 4.5265

PM7_Back_Donation_Energy_ev -1.292375

PM7_Electrophilicity_ev 1.9817392639520264

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

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

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

InChI 1/C20H32O3/c1-6-18(3,23)13-10-15-14(2)8-9-16-19(15,4)11-7-12-20(16,5)17(21)22/h6,15-16,23H,1-2,7-13H2,3-5H3,(H,21,22)/f/h21H

InChI_3D 1S/C20H32O3/c1-6-18(3,23)13-10-15-14(2)8-9-16-19(15,4)11-7-12-20(16,5)17(21)22/h6,15-16,23H,1-2,7-13H2,3-5H3,(H,21,22)/t15-,16-,18+,19+,20+/m0/s1

AuxInfo 1/1/N:3,2,17,16,15,4,8,6,7,18,10,9,19,1,11,12,5,20,14,13,21,22,23/E:(21,22)/F:3,2,17,16,15,4,8,6,7,18,10,9,19,1,11,12,5,20,14,13,22,21,23/rA:55cCCCCCCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;d3;;s1;s6;;s8;s8;s1;s7;s5s9s12;s10s11s12;s13;s14;;s11;s18;s4s17s19;d5;s5;s20;s2;s2;s3;s3;s4;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s12;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s19;s19;s22;s23;/rC:;-.8653,-.5012,0;2.6798,-5.0006,0;2.5075,-4.0155,0;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;3.9161,-4.1407,0;1.9909,-1.8399,0;2.6327,-2.6069,0;3.2744,-3.3738,0;3.3806,3.7939,0;4.7091,2.6826,0;4.0413,-2.7321,0;-.8646,-1.0012,0;-1.2987,-.2518,0;3.1494,-5.1722,0;2.2963,-5.3214,0;2.0379,-3.8439,0;-.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;.5468,-.8811,0;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;3.5327,-4.4616,0;4.2996,-3.8198,0;4.237,-4.5242,0;2.3744,-1.5191,0;1.6075,-2.1608,0;3.0161,-2.286,0;2.2492,-2.9277,0;5.0299,3.0661,0;4.5109,-2.9037,0;

Duplicates ChEBI181886_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181750-0000181999/ChEBI181886_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181750-0000181999/ChEBI181886_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181750-0000181999/ChEBI181886_s0.sdf

Formula	C₂₀H₃₂O₃
MW	320.47
InChIKey	LMODNMXJBXUOQF-PKSOQXRJNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	55
Number_Heavy_Atoms	23
Number_Rings	2
Number_Bonds	56
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	5
ONatoms	3
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	4.06
logP	4.5671
PSA	57.53
MR	95.5296
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-153.87246
PM7_Total_Energy_ev	-3775.20515
PM7_Electronic_Energy_ev	-33064.2501
PM7_Dipole_Debye	3.13601
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.696
PM7_LUMO_Energy_ev	0.643
PM7_COSMO_Area_square_ang	348.64
PM7_COSMO_Volue_cubic_ang	438.54
PM7_Electron_Affinity_ev	-0.643
PM7_Ionization_Energy_ev	9.696
PM7_Energy_Gap_ev	10.339
PM7_Global_Hardness_ev	5.1695
PM7_Global_Softness_ev	0.19344230583228553
PM7_Chemical_Potential_ev	-4.5265
PM7_Electronigativity_ev	4.5265
PM7_Back_Donation_Energy_ev	-1.292375
PM7_Electrophilicity_ev	1.9817392639520264
OPENEYE_Name	(1~{R},4~{a}~{R},5~{S},8~{a}~{S})-5-[(3~{S})-3-hydroxy-3-methyl-pent-4-enyl]-1,4~{a}-dimethyl-6-methylene-decalin-1-carboxylic acid
SMILES	C1(=C)CCC2C(CCCC2(C1CCC(C=C)(C)O)C)(C(=O)O)C
Canonical_SMILES	C=C[C@](CC[C@H]1C(=C)CC[C@H]2[C@]1(C)CCC[C@@]2(C)C(=O)O)(O)C
InChI	1/C20H32O3/c1-6-18(3,23)13-10-15-14(2)8-9-16-19(15,4)11-7-12-20(16,5)17(21)22/h6,15-16,23H,1-2,7-13H2,3-5H3,(H,21,22)/f/h21H
InChI_3D	1S/C20H32O3/c1-6-18(3,23)13-10-15-14(2)8-9-16-19(15,4)11-7-12-20(16,5)17(21)22/h6,15-16,23H,1-2,7-13H2,3-5H3,(H,21,22)/t15-,16-,18+,19+,20+/m0/s1
AuxInfo	1/1/N:3,2,17,16,15,4,8,6,7,18,10,9,19,1,11,12,5,20,14,13,21,22,23/E:(21,22)/F:3,2,17,16,15,4,8,6,7,18,10,9,19,1,11,12,5,20,14,13,22,21,23/rA:55cCCCCCCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;d3;;s1;s6;;s8;s8;s1;s7;s5s9s12;s10s11s12;s13;s14;;s11;s18;s4s17s19;d5;s5;s20;s2;s2;s3;s3;s4;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s12;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s19;s19;s22;s23;/rC:;-.8653,-.5012,0;2.6798,-5.0006,0;2.5075,-4.0155,0;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;3.9161,-4.1407,0;1.9909,-1.8399,0;2.6327,-2.6069,0;3.2744,-3.3738,0;3.3806,3.7939,0;4.7091,2.6826,0;4.0413,-2.7321,0;-.8646,-1.0012,0;-1.2987,-.2518,0;3.1494,-5.1722,0;2.2963,-5.3214,0;2.0379,-3.8439,0;-.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;.5468,-.8811,0;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;3.5327,-4.4616,0;4.2996,-3.8198,0;4.237,-4.5242,0;2.3744,-1.5191,0;1.6075,-2.1608,0;3.0161,-2.286,0;2.2492,-2.9277,0;5.0299,3.0661,0;4.5109,-2.9037,0;
Duplicates	ChEBI181886_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181750-0000181999/ChEBI181886_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181750-0000181999/ChEBI181886_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181750-0000181999/ChEBI181886_s0.sdf