CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI182071_s0 (97357)

Formula C₂₀H₃₄O₃

MW 322.49

InChIKey NSRKLZRKJJQJLD-QWOVJGMINA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 57

Number_Heavy_Atoms 23

Number_Rings 2

Number_Bonds 58

Rotat_Bonds 8

Unbranched_Chain 3

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 4.6486

PSA 57.53

MR 95.9656

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -173.46679

PM7_Total_Energy_ev -3802.74012

PM7_Electronic_Energy_ev -32722.26345

PM7_Dipole_Debye 2.91201

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.636

PM7_LUMO_Energy_ev 0.883

PM7_COSMO_Area_square_ang 357.63

PM7_COSMO_Volue_cubic_ang 439

PM7_Electron_Affinity_ev -0.883

PM7_Ionization_Energy_ev 9.636

PM7_Energy_Gap_ev 10.519

PM7_Global_Hardness_ev 5.2595

PM7_Global_Softness_ev 0.19013214183857782

PM7_Chemical_Potential_ev -4.3765

PM7_Electronigativity_ev 4.3765

PM7_Back_Donation_Energy_ev -1.314875

PM7_Electrophilicity_ev 1.8208719697689895

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

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

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

InChI 1/C20H34O3/c1-14(10-13-21)6-8-16-15(2)7-9-17-19(16,3)11-5-12-20(17,4)18(22)23/h14,16-17,21H,2,5-13H2,1,3-4H3,(H,22,23)/f/h22H

InChI_3D 1S/C20H34O3/c1-14(10-13-21)6-8-16-15(2)7-9-17-19(16,3)11-5-12-20(17,4)18(22)23/h14,16-17,21H,2,5-13H2,1,3-4H3,(H,22,23)/t14-,16+,17-,19+,20+/m0/s1

AuxInfo 1/1/N:15,2,14,13,6,17,4,16,5,18,8,7,19,20,1,9,10,3,12,11,23,21,22/E:(22,23)/F:15,2,14,13,6,17,4,16,5,18,8,7,19,20,1,9,10,3,12,11,23,22,21/rA:57cCCCCCCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;s4;;s6;s6;s1;s5;s3s7s10;s8s9s10;s11;s12;;s9;s16;;s18;s15s17s18;d3;s3;s19;s2;s2;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s10;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s22;s23;/rC:;-.8653,-.5012,0;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;2.0262,-3.4403,0;1.5096,-1.2647,0;2.1514,-2.0317,0;3.4348,-3.5655,0;4.0766,-4.3324,0;2.7931,-2.7986,0;3.3806,3.7939,0;4.7091,2.6826,0;4.7183,-5.0994,0;-.8646,-1.0012,0;-1.2987,-.2518,0;-.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;2.347,-3.8238,0;1.7053,-3.0569,0;1.6427,-3.7612,0;1.8931,-.9439,0;1.1262,-1.5856,0;2.5348,-1.7108,0;1.7679,-2.3525,0;3.0514,-3.8864,0;3.8183,-3.2447,0;4.46,-4.0116,0;3.6931,-4.6533,0;3.1766,-2.4777,0;5.0299,3.0661,0;5.2108,-5.0132,0;

Duplicates ChEBI182071_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182000-0000182249/ChEBI182071_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182000-0000182249/ChEBI182071_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182000-0000182249/ChEBI182071_s0.sdf

Formula	C₂₀H₃₄O₃
MW	322.49
InChIKey	NSRKLZRKJJQJLD-QWOVJGMINA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	57
Number_Heavy_Atoms	23
Number_Rings	2
Number_Bonds	58
Rotat_Bonds	8
Unbranched_Chain	3
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	4.6486
PSA	57.53
MR	95.9656
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-173.46679
PM7_Total_Energy_ev	-3802.74012
PM7_Electronic_Energy_ev	-32722.26345
PM7_Dipole_Debye	2.91201
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.636
PM7_LUMO_Energy_ev	0.883
PM7_COSMO_Area_square_ang	357.63
PM7_COSMO_Volue_cubic_ang	439
PM7_Electron_Affinity_ev	-0.883
PM7_Ionization_Energy_ev	9.636
PM7_Energy_Gap_ev	10.519
PM7_Global_Hardness_ev	5.2595
PM7_Global_Softness_ev	0.19013214183857782
PM7_Chemical_Potential_ev	-4.3765
PM7_Electronigativity_ev	4.3765
PM7_Back_Donation_Energy_ev	-1.314875
PM7_Electrophilicity_ev	1.8208719697689895
OPENEYE_Name	(1~{R},4~{a}~{R},5~{R},8~{a}~{S})-5-[(3~{S})-5-hydroxy-3-methyl-pentyl]-1,4~{a}-dimethyl-6-methylene-decalin-1-carboxylic acid
SMILES	C1(=C)CCC2C(CCCC2(C1CCC(C)CCO)C)(C(=O)O)C
Canonical_SMILES	OCC[C@H](CC[C@@H]1C(=C)CC[C@H]2[C@]1(C)CCC[C@@]2(C)C(=O)O)C
InChI	1/C20H34O3/c1-14(10-13-21)6-8-16-15(2)7-9-17-19(16,3)11-5-12-20(17,4)18(22)23/h14,16-17,21H,2,5-13H2,1,3-4H3,(H,22,23)/f/h22H
InChI_3D	1S/C20H34O3/c1-14(10-13-21)6-8-16-15(2)7-9-17-19(16,3)11-5-12-20(17,4)18(22)23/h14,16-17,21H,2,5-13H2,1,3-4H3,(H,22,23)/t14-,16+,17-,19+,20+/m0/s1
AuxInfo	1/1/N:15,2,14,13,6,17,4,16,5,18,8,7,19,20,1,9,10,3,12,11,23,21,22/E:(22,23)/F:15,2,14,13,6,17,4,16,5,18,8,7,19,20,1,9,10,3,12,11,23,22,21/rA:57cCCCCCCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;s4;;s6;s6;s1;s5;s3s7s10;s8s9s10;s11;s12;;s9;s16;;s18;s15s17s18;d3;s3;s19;s2;s2;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s10;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s22;s23;/rC:;-.8653,-.5012,0;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;2.0262,-3.4403,0;1.5096,-1.2647,0;2.1514,-2.0317,0;3.4348,-3.5655,0;4.0766,-4.3324,0;2.7931,-2.7986,0;3.3806,3.7939,0;4.7091,2.6826,0;4.7183,-5.0994,0;-.8646,-1.0012,0;-1.2987,-.2518,0;-.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;2.347,-3.8238,0;1.7053,-3.0569,0;1.6427,-3.7612,0;1.8931,-.9439,0;1.1262,-1.5856,0;2.5348,-1.7108,0;1.7679,-2.3525,0;3.0514,-3.8864,0;3.8183,-3.2447,0;4.46,-4.0116,0;3.6931,-4.6533,0;3.1766,-2.4777,0;5.0299,3.0661,0;5.2108,-5.0132,0;
Duplicates	ChEBI182071_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182000-0000182249/ChEBI182071_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182000-0000182249/ChEBI182071_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182000-0000182249/ChEBI182071_s0.sdf