CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI182244_s0 (97452)

Formula C₂₁H₃₂O₄

MW 348.48

InChIKey AKIRMBMADXTLAC-MPIMZMORNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 57

Number_Heavy_Atoms 25

Number_Rings 2

Number_Bonds 58

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 4

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 3.78

logP 4.7494

PSA 63.6

MR 100.422

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -192.90762

PM7_Total_Energy_ev -4193.5117

PM7_Electronic_Energy_ev -35729.34134

PM7_Dipole_Debye 3.50821

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.762

PM7_LUMO_Energy_ev 0.065

PM7_COSMO_Area_square_ang 375.97

PM7_COSMO_Volue_cubic_ang 459.73

PM7_Electron_Affinity_ev -0.065

PM7_Ionization_Energy_ev 9.762

PM7_Energy_Gap_ev 9.827

PM7_Global_Hardness_ev 4.9135

PM7_Global_Softness_ev 0.20352091177368475

PM7_Chemical_Potential_ev -4.8485

PM7_Electronigativity_ev 4.8485

PM7_Back_Donation_Energy_ev -1.228375

PM7_Electrophilicity_ev 2.3921799379261217

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

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

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

InChI 1/C21H32O4/c1-14(13-18(22)25-5)7-9-16-15(2)8-10-17-20(16,3)11-6-12-21(17,4)19(23)24/h13,16-17H,2,6-12H2,1,3-5H3,(H,23,24)/f/h23H

InChI_3D 1S/C21H32O4/c1-14(13-18(22)25-5)7-9-16-15(2)8-10-17-20(16,3)11-6-12-21(17,4)19(23)24/h13,16-17H,2,6-12H2,1,3-5H3,(H,23,24)/b14-13+/t16-,17-,20+,21-/m0/s1

AuxInfo 1/1/N:16,2,18,17,19,9,20,7,21,8,11,10,3,4,1,12,13,5,6,15,14,22,23,24,25/E:(23,24)/F:16,2,18,17,19,9,20,7,21,8,11,10,3,4,1,12,13,5,6,15,14,22,24,23,25/rA:57cCCCCCCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;w3;s3;;s1;s7;;s9;s9;s1;s8;s6s10s13;s11s12s13;s4;s14;s15;;s4;s12s20;d5;d6;s6;s5s19;s2;s2;s3;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s13;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s21;s21;s24;/rC:;-1.5143,-.8772,0;-2.0437,-2.6244,0;-1.0588,-2.7973,0;-2.6859,-3.3909,0;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;-.7161,-3.7368,0;1.4712,2.8487,0;.8716,.501,0;-4.0136,-2.2786,0;-.4166,-2.0308,0;.2257,-1.2643,0;-2.3432,-4.3304,0;3.3806,3.7939,0;4.7091,2.6826,0;-3.6709,-3.218,0;-1.5136,-1.3772,0;-1.9477,-.6278,0;-2.2151,-2.1547,0;-.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;-1.1858,-3.9081,0;-.2464,-3.5654,0;-.5447,-4.2065,0;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;-3.5439,-2.1072,0;-4.4833,-2.4499,0;-4.1849,-1.8088,0;-.7998,-1.7097,0;-.0333,-2.3519,0;.6089,-1.5854,0;-.1576,-.9432,0;5.0299,3.0661,0;

Duplicates ChEBI182244_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182000-0000182249/ChEBI182244_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182000-0000182249/ChEBI182244_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182000-0000182249/ChEBI182244_s0.sdf

Formula	C₂₁H₃₂O₄
MW	348.48
InChIKey	AKIRMBMADXTLAC-MPIMZMORNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	57
Number_Heavy_Atoms	25
Number_Rings	2
Number_Bonds	58
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	4
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	3.78
logP	4.7494
PSA	63.6
MR	100.422
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-192.90762
PM7_Total_Energy_ev	-4193.5117
PM7_Electronic_Energy_ev	-35729.34134
PM7_Dipole_Debye	3.50821
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.762
PM7_LUMO_Energy_ev	0.065
PM7_COSMO_Area_square_ang	375.97
PM7_COSMO_Volue_cubic_ang	459.73
PM7_Electron_Affinity_ev	-0.065
PM7_Ionization_Energy_ev	9.762
PM7_Energy_Gap_ev	9.827
PM7_Global_Hardness_ev	4.9135
PM7_Global_Softness_ev	0.20352091177368475
PM7_Chemical_Potential_ev	-4.8485
PM7_Electronigativity_ev	4.8485
PM7_Back_Donation_Energy_ev	-1.228375
PM7_Electrophilicity_ev	2.3921799379261217
OPENEYE_Name	(1~{S},4~{a}~{R},5~{S},8~{a}~{S})-5-[(~{E})-5-methoxy-3-methyl-5-oxo-pent-3-enyl]-1,4~{a}-dimethyl-6-methylene-decalin-1-carboxylic acid
SMILES	C1(=C)CCC2C(CCCC2(C1CCC(=CC(=O)OC)C)C)(C(=O)O)C
Canonical_SMILES	COC(=O)/C=C(/CC[C@H]1C(=C)CC[C@H]2[C@]1(C)CCC[C@]2(C)C(=O)O)C
InChI	1/C21H32O4/c1-14(13-18(22)25-5)7-9-16-15(2)8-10-17-20(16,3)11-6-12-21(17,4)19(23)24/h13,16-17H,2,6-12H2,1,3-5H3,(H,23,24)/f/h23H
InChI_3D	1S/C21H32O4/c1-14(13-18(22)25-5)7-9-16-15(2)8-10-17-20(16,3)11-6-12-21(17,4)19(23)24/h13,16-17H,2,6-12H2,1,3-5H3,(H,23,24)/b14-13+/t16-,17-,20+,21-/m0/s1
AuxInfo	1/1/N:16,2,18,17,19,9,20,7,21,8,11,10,3,4,1,12,13,5,6,15,14,22,23,24,25/E:(23,24)/F:16,2,18,17,19,9,20,7,21,8,11,10,3,4,1,12,13,5,6,15,14,22,24,23,25/rA:57cCCCCCCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;w3;s3;;s1;s7;;s9;s9;s1;s8;s6s10s13;s11s12s13;s4;s14;s15;;s4;s12s20;d5;d6;s6;s5s19;s2;s2;s3;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s13;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s21;s21;s24;/rC:;-1.5143,-.8772,0;-2.0437,-2.6244,0;-1.0588,-2.7973,0;-2.6859,-3.3909,0;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;-.7161,-3.7368,0;1.4712,2.8487,0;.8716,.501,0;-4.0136,-2.2786,0;-.4166,-2.0308,0;.2257,-1.2643,0;-2.3432,-4.3304,0;3.3806,3.7939,0;4.7091,2.6826,0;-3.6709,-3.218,0;-1.5136,-1.3772,0;-1.9477,-.6278,0;-2.2151,-2.1547,0;-.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;-1.1858,-3.9081,0;-.2464,-3.5654,0;-.5447,-4.2065,0;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;-3.5439,-2.1072,0;-4.4833,-2.4499,0;-4.1849,-1.8088,0;-.7998,-1.7097,0;-.0333,-2.3519,0;.6089,-1.5854,0;-.1576,-.9432,0;5.0299,3.0661,0;
Duplicates	ChEBI182244_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182000-0000182249/ChEBI182244_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182000-0000182249/ChEBI182244_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182000-0000182249/ChEBI182244_s0.sdf