CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI181038_s0 (96753)

Formula C₂₁H₃₄O₄

MW 350.5

InChIKey WTDIRAZPDUAJEB-QWOVJGMINA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 59

Number_Heavy_Atoms 25

Number_Rings 2

Number_Bonds 60

Rotat_Bonds 8

Unbranched_Chain 2

Chiral_Centers 5

ONatoms 4

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 4.23

logP 4.8293

PSA 63.6

MR 100.896

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -214.04243

PM7_Total_Energy_ev -4221.06103

PM7_Electronic_Energy_ev -36972.26418

PM7_Dipole_Debye 1.44254

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.59

PM7_LUMO_Energy_ev 0.813

PM7_COSMO_Area_square_ang 377.83

PM7_COSMO_Volue_cubic_ang 465.96

PM7_Electron_Affinity_ev -0.813

PM7_Ionization_Energy_ev 9.59

PM7_Energy_Gap_ev 10.403

PM7_Global_Hardness_ev 5.2015

PM7_Global_Softness_ev 0.1922522349322311

PM7_Chemical_Potential_ev -4.3885

PM7_Electronigativity_ev 4.3885

PM7_Back_Donation_Energy_ev -1.300375

PM7_Electrophilicity_ev 1.851286383735461

OPENEYE_Name (3~{S})-5-[(1~{R},4~{a}~{S},5~{R},8~{a}~{R})-5-methoxycarbonyl-5,8~{a}-dimethyl-2-methylene-decalin-1-yl]-3-methyl-pentanoic acid

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

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

InChI 1/C21H34O4/c1-14(13-18(22)23)7-9-16-15(2)8-10-17-20(16,3)11-6-12-21(17,4)19(24)25-5/h14,16-17H,2,6-13H2,1,3-5H3,(H,22,23)/f/h22H

InChI_3D 1S/C21H34O4/c1-14(13-18(22)23)7-9-16-15(2)8-10-17-20(16,3)11-6-12-21(17,4)19(24)25-5/h14,16-17H,2,6-13H2,1,3-5H3,(H,22,23)/t14-,16+,17-,20+,21+/m0/s1

AuxInfo 1/1/N:16,2,15,14,17,7,20,5,19,6,9,8,18,21,1,10,11,4,3,13,12,23,24,22,25/E:(22,23)/F:16,2,15,14,17,7,20,5,19,6,9,8,18,21,1,10,11,4,3,13,12,24,23,22,25/rA:59cCCCCCCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s1;s5;;s7;s7;s1;s6;s3s8s11;s9s10s11;s12;s13;;;s4;s10;s19;s16s18s20;d3;d4;s4;s3s17;s2;s2;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s11;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s19;s19;s20;s20;s21;s24;/rC:;-.8653,-.5012,0;3.2428,2.2794,0;4.0766,-4.3324,0;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;3.541,3.9856,0;3.4348,-3.5655,0;1.5096,-1.2647,0;2.1514,-2.0317,0;2.7931,-2.7986,0;4.2279,2.1073,0;3.7332,-5.2717,0;5.0616,-4.1602,0;2.8994,3.2186,0;-.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;3.1575,4.3064,0;3.9245,3.6648,0;3.8618,4.3691,0;3.0514,-3.8864,0;3.8183,-3.2447,0;1.8931,-.9439,0;1.1262,-1.5856,0;2.5348,-1.7108,0;1.7679,-2.3525,0;3.1766,-2.4777,0;5.3825,-4.5436,0;

Duplicates ChEBI181038_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181000-0000181249/ChEBI181038_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181000-0000181249/ChEBI181038_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181000-0000181249/ChEBI181038_s0.sdf

Formula	C₂₁H₃₄O₄
MW	350.5
InChIKey	WTDIRAZPDUAJEB-QWOVJGMINA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	59
Number_Heavy_Atoms	25
Number_Rings	2
Number_Bonds	60
Rotat_Bonds	8
Unbranched_Chain	2
Chiral_Centers	5
ONatoms	4
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	4.23
logP	4.8293
PSA	63.6
MR	100.896
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-214.04243
PM7_Total_Energy_ev	-4221.06103
PM7_Electronic_Energy_ev	-36972.26418
PM7_Dipole_Debye	1.44254
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.59
PM7_LUMO_Energy_ev	0.813
PM7_COSMO_Area_square_ang	377.83
PM7_COSMO_Volue_cubic_ang	465.96
PM7_Electron_Affinity_ev	-0.813
PM7_Ionization_Energy_ev	9.59
PM7_Energy_Gap_ev	10.403
PM7_Global_Hardness_ev	5.2015
PM7_Global_Softness_ev	0.1922522349322311
PM7_Chemical_Potential_ev	-4.3885
PM7_Electronigativity_ev	4.3885
PM7_Back_Donation_Energy_ev	-1.300375
PM7_Electrophilicity_ev	1.851286383735461
OPENEYE_Name	(3~{S})-5-[(1~{R},4~{a}~{S},5~{R},8~{a}~{R})-5-methoxycarbonyl-5,8~{a}-dimethyl-2-methylene-decalin-1-yl]-3-methyl-pentanoic acid
SMILES	C1(=C)CCC2C(CCCC2(C1CCC(C)CC(=O)O)C)(C(=O)OC)C
Canonical_SMILES	COC(=O)[C@]1(C)CCC[C@]2([C@@H]1CCC(=C)[C@H]2CC[C@@H](CC(=O)O)C)C
InChI	1/C21H34O4/c1-14(13-18(22)23)7-9-16-15(2)8-10-17-20(16,3)11-6-12-21(17,4)19(24)25-5/h14,16-17H,2,6-13H2,1,3-5H3,(H,22,23)/f/h22H
InChI_3D	1S/C21H34O4/c1-14(13-18(22)23)7-9-16-15(2)8-10-17-20(16,3)11-6-12-21(17,4)19(24)25-5/h14,16-17H,2,6-13H2,1,3-5H3,(H,22,23)/t14-,16+,17-,20+,21+/m0/s1
AuxInfo	1/1/N:16,2,15,14,17,7,20,5,19,6,9,8,18,21,1,10,11,4,3,13,12,23,24,22,25/E:(22,23)/F:16,2,15,14,17,7,20,5,19,6,9,8,18,21,1,10,11,4,3,13,12,24,23,22,25/rA:59cCCCCCCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s1;s5;;s7;s7;s1;s6;s3s8s11;s9s10s11;s12;s13;;;s4;s10;s19;s16s18s20;d3;d4;s4;s3s17;s2;s2;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s11;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s19;s19;s20;s20;s21;s24;/rC:;-.8653,-.5012,0;3.2428,2.2794,0;4.0766,-4.3324,0;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;3.541,3.9856,0;3.4348,-3.5655,0;1.5096,-1.2647,0;2.1514,-2.0317,0;2.7931,-2.7986,0;4.2279,2.1073,0;3.7332,-5.2717,0;5.0616,-4.1602,0;2.8994,3.2186,0;-.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;3.1575,4.3064,0;3.9245,3.6648,0;3.8618,4.3691,0;3.0514,-3.8864,0;3.8183,-3.2447,0;1.8931,-.9439,0;1.1262,-1.5856,0;2.5348,-1.7108,0;1.7679,-2.3525,0;3.1766,-2.4777,0;5.3825,-4.5436,0;
Duplicates	ChEBI181038_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181000-0000181249/ChEBI181038_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181000-0000181249/ChEBI181038_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181000-0000181249/ChEBI181038_s0.sdf