CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI181881_s0 (97257)

Formula C₂₂H₃₆O₄

MW 364.52

InChIKey NJMFZDTYMRZXER-LQFNOIFHNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 62

Number_Heavy_Atoms 26

Number_Rings 2

Number_Bonds 63

Rotat_Bonds 9

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 4.66

logP 5.2194

PSA 63.6

MR 105.703

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -220.3448

PM7_Total_Energy_ev -4371.03726

PM7_Electronic_Energy_ev -39597.96836

PM7_Dipole_Debye 2.48277

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.571

PM7_LUMO_Energy_ev 0.898

PM7_COSMO_Area_square_ang 392.73

PM7_COSMO_Volue_cubic_ang 493.02

PM7_Electron_Affinity_ev -0.898

PM7_Ionization_Energy_ev 9.571

PM7_Energy_Gap_ev 10.469

PM7_Global_Hardness_ev 5.2345

PM7_Global_Softness_ev 0.19104021396503965

PM7_Chemical_Potential_ev -4.3365

PM7_Electronigativity_ev 4.3365

PM7_Back_Donation_Energy_ev -1.308625

PM7_Electrophilicity_ev 1.7962777963511318

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

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

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

InChI 1/C22H36O4/c1-15(13-20(24)25)7-9-18-16(2)8-10-19-21(4,14-26-17(3)23)11-6-12-22(18,19)5/h15,18-19H,2,6-14H2,1,3-5H3,(H,24,25)/f/h24H

InChI_3D 1S/C22H36O4/c1-15(13-20(24)25)7-9-18-16(2)8-10-19-21(4,14-26-17(3)23)11-6-12-22(18,19)5/h15,18-19H,2,6-14H2,1,3-5H3,(H,24,25)/t15-,18+,19+,21-,22+/m0/s1

AuxInfo 1/1/N:17,2,14,16,15,7,21,5,19,6,9,8,18,20,22,1,3,10,11,4,13,12,23,24,25,26/E:(24,25)/F:17,2,14,16,15,7,21,5,19,6,9,8,18,20,22,1,3,10,11,4,13,12,23,25,24,26/rA:62cCCCCCCCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s1;s5;;s7;s7;s1;s6;s8s10s11;s9s11;s3;s12;s13;;s4;s10;s13;s19;s17s18s21;d3;d4;s4;s3s20;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;s21;s22;s25;/rC:;-.8653,-.5012,0;4.0222,4.5609,0;4.0766,-4.3324,0;0,1.0057,0;.8679,1.5135,0;3.4748,.0022,0;2.6038,-.4989,0;3.4735,1.0079,0;.8679,-.4978,0;1.7358,1.0057,0;1.7371,0,0;2.6012,1.5124,0;3.0371,4.733,0;.8716,.5009,0;1.9555,2.276,0;2.0262,-3.4403,0;3.4348,-3.5655,0;1.5096,-1.2647,0;3.724,2.8547,0;2.1514,-2.0317,0;2.7931,-2.7986,0;4.6638,5.3279,0;3.7332,-5.2717,0;5.0616,-4.1602,0;4.3656,3.6217,0;-.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;2.925,-.8821,0;2.2825,-.882,0;3.6445,1.4777,0;3.966,.9214,0;.5468,-.8811,0;2.1697,.7573,0;3.1232,5.2256,0;2.951,4.2405,0;2.5446,4.8191,0;.6211,.0682,0;1.1221,.9337,0;.4389,.7514,0;1.5737,1.9531,0;2.3373,2.5988,0;1.6326,2.6578,0;2.347,-3.8238,0;1.7053,-3.0569,0;1.6427,-3.7612,0;3.0514,-3.8864,0;3.8183,-3.2447,0;1.8931,-.9439,0;1.1262,-1.5856,0;3.3405,3.1755,0;4.1075,2.5339,0;2.5348,-1.7108,0;1.7679,-2.3525,0;3.1766,-2.4777,0;5.3825,-4.5436,0;

Duplicates ChEBI181881_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181750-0000181999/ChEBI181881_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181750-0000181999/ChEBI181881_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181750-0000181999/ChEBI181881_s0.sdf

Formula	C₂₂H₃₆O₄
MW	364.52
InChIKey	NJMFZDTYMRZXER-LQFNOIFHNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	62
Number_Heavy_Atoms	26
Number_Rings	2
Number_Bonds	63
Rotat_Bonds	9
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	4.66
logP	5.2194
PSA	63.6
MR	105.703
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-220.3448
PM7_Total_Energy_ev	-4371.03726
PM7_Electronic_Energy_ev	-39597.96836
PM7_Dipole_Debye	2.48277
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.571
PM7_LUMO_Energy_ev	0.898
PM7_COSMO_Area_square_ang	392.73
PM7_COSMO_Volue_cubic_ang	493.02
PM7_Electron_Affinity_ev	-0.898
PM7_Ionization_Energy_ev	9.571
PM7_Energy_Gap_ev	10.469
PM7_Global_Hardness_ev	5.2345
PM7_Global_Softness_ev	0.19104021396503965
PM7_Chemical_Potential_ev	-4.3365
PM7_Electronigativity_ev	4.3365
PM7_Back_Donation_Energy_ev	-1.308625
PM7_Electrophilicity_ev	1.7962777963511318
OPENEYE_Name	(3~{S})-5-[(1~{R},4~{a}~{S},5~{R},8~{a}~{R})-5-(acetoxymethyl)-5,8~{a}-dimethyl-2-methylene-decalin-1-yl]-3-methyl-pentanoic acid
SMILES	C1(=C)CCC2C(C1CCC(C)CC(=O)O)(CCCC2(C)COC(=O)C)C
Canonical_SMILES	CC(=O)OC[C@]1(C)CCC[C@]2([C@@H]1CCC(=C)[C@H]2CC[C@@H](CC(=O)O)C)C
InChI	1/C22H36O4/c1-15(13-20(24)25)7-9-18-16(2)8-10-19-21(4,14-26-17(3)23)11-6-12-22(18,19)5/h15,18-19H,2,6-14H2,1,3-5H3,(H,24,25)/f/h24H
InChI_3D	1S/C22H36O4/c1-15(13-20(24)25)7-9-18-16(2)8-10-19-21(4,14-26-17(3)23)11-6-12-22(18,19)5/h15,18-19H,2,6-14H2,1,3-5H3,(H,24,25)/t15-,18+,19+,21-,22+/m0/s1
AuxInfo	1/1/N:17,2,14,16,15,7,21,5,19,6,9,8,18,20,22,1,3,10,11,4,13,12,23,24,25,26/E:(24,25)/F:17,2,14,16,15,7,21,5,19,6,9,8,18,20,22,1,3,10,11,4,13,12,23,25,24,26/rA:62cCCCCCCCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s1;s5;;s7;s7;s1;s6;s8s10s11;s9s11;s3;s12;s13;;s4;s10;s13;s19;s17s18s21;d3;d4;s4;s3s20;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;s21;s22;s25;/rC:;-.8653,-.5012,0;4.0222,4.5609,0;4.0766,-4.3324,0;0,1.0057,0;.8679,1.5135,0;3.4748,.0022,0;2.6038,-.4989,0;3.4735,1.0079,0;.8679,-.4978,0;1.7358,1.0057,0;1.7371,0,0;2.6012,1.5124,0;3.0371,4.733,0;.8716,.5009,0;1.9555,2.276,0;2.0262,-3.4403,0;3.4348,-3.5655,0;1.5096,-1.2647,0;3.724,2.8547,0;2.1514,-2.0317,0;2.7931,-2.7986,0;4.6638,5.3279,0;3.7332,-5.2717,0;5.0616,-4.1602,0;4.3656,3.6217,0;-.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;2.925,-.8821,0;2.2825,-.882,0;3.6445,1.4777,0;3.966,.9214,0;.5468,-.8811,0;2.1697,.7573,0;3.1232,5.2256,0;2.951,4.2405,0;2.5446,4.8191,0;.6211,.0682,0;1.1221,.9337,0;.4389,.7514,0;1.5737,1.9531,0;2.3373,2.5988,0;1.6326,2.6578,0;2.347,-3.8238,0;1.7053,-3.0569,0;1.6427,-3.7612,0;3.0514,-3.8864,0;3.8183,-3.2447,0;1.8931,-.9439,0;1.1262,-1.5856,0;3.3405,3.1755,0;4.1075,2.5339,0;2.5348,-1.7108,0;1.7679,-2.3525,0;3.1766,-2.4777,0;5.3825,-4.5436,0;
Duplicates	ChEBI181881_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181750-0000181999/ChEBI181881_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181750-0000181999/ChEBI181881_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181750-0000181999/ChEBI181881_s0.sdf