CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI181184_s0 (96834)

Formula C₂₁H₃₂O₄

MW 348.48

InChIKey QVSFEOQJKPOOHP-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 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 4.08

logP 4.7478

PSA 63.6

MR 100.682

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -198.38121

PM7_Total_Energy_ev -4193.69073

PM7_Electronic_Energy_ev -37046.45302

PM7_Dipole_Debye 4.56855

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.641

PM7_LUMO_Energy_ev -0.281

PM7_COSMO_Area_square_ang 367.42

PM7_COSMO_Volue_cubic_ang 467.02

PM7_Electron_Affinity_ev 0.281

PM7_Ionization_Energy_ev 9.641

PM7_Energy_Gap_ev 9.36

PM7_Global_Hardness_ev 4.68

PM7_Global_Softness_ev 0.21367521367521367

PM7_Chemical_Potential_ev -4.961

PM7_Electronigativity_ev 4.961

PM7_Back_Donation_Energy_ev -1.17

PM7_Electrophilicity_ev 2.6294360042735043

OPENEYE_Name 2-[(2~{R},4~{R},4~{a}~{R},8~{a}~{S})-4~{a}-methyl-8-methylene-4-[(3~{R})-3-methylpentanoyl]oxy-decalin-2-yl]prop-2-enoic acid

SMILES C1(=C)CCCC2(C1CC(CC2OC(=O)CC(C)CC)C(=C)C(=O)O)C

Canonical_SMILES CC[C@H](CC(=O)O[C@@H]1C[C@@H](C[C@@H]2[C@@]1(C)CCCC2=C)C(=C)C(=O)O)C

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

InChI_3D 1S/C21H32O4/c1-6-13(2)10-19(22)25-18-12-16(15(4)20(23)24)11-17-14(3)8-7-9-21(17,18)5/h13,16-18H,3-4,6-12H2,1-2,5H3,(H,23,24)/t13-,16-,17+,18-,21-/m1/s1

AuxInfo 1/1/N:17,18,2,3,16,20,8,7,9,19,10,11,21,1,4,13,12,14,6,5,15,23,22,24,25/E:(23,24)/F:17,18,2,3,16,20,8,7,9,19,10,11,21,1,4,13,12,14,6,5,15,23,24,22,25/rA:57cCCCCCCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;d3;s4;;s1;s7;s8;;;s1s10;s4s10s11;s11;s9s12s14;s15;;;s6;s17;s18s19s20;d5;d6;s5;s6s14;s2;s2;s3;s3;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s13;s14;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s20;s20;s21;s24;/rC:.8679,-1.5035,0;.8676,-2.5035,0;5.5398,.2408,0;5.1981,-.699,0;5.8412,-1.4648,0;2.2939,2.2113,0;0,-1.0057,0;;.8679,.5078,0;2.6038,-1.5046,0;3.4735,.0022,0;1.7371,-1.0057,0;3.4748,-1.0035,0;2.6012,.5067,0;1.7358,0,0;2.6037,-.4968,0;-.2889,5.2656,0;1.7661,4.3842,0;1.6482,2.9749,0;.3568,4.502,0;1.0025,3.7385,0;5.4995,-2.4046,0;3.2781,2.3887,0;6.8259,-1.2908,0;1.9555,1.2703,0;1.3005,-2.7536,0;.4345,-2.7534,0;5.2183,.6237,0;6.0322,.3278,0;-.1701,-1.4759,0;-.4925,-.9193,0;-.4922,-.0878,0;-.1728,.4692,0;.5458,.8902,0;1.19,.8902,0;2.925,-1.8878,0;2.2825,-1.8877,0;3.6445,.472,0;3.966,-.0843,0;1.3044,-.7552,0;3.6455,-1.4734,0;2.922,.8902,0;2.8521,-.0629,0;2.3553,-.9307,0;3.0376,-.7452,0;-.6707,4.9428,0;.0929,5.5885,0;-.6117,5.6474,0;1.4433,4.766,0;2.089,4.0024,0;2.1479,4.707,0;1.2664,2.652,0;2.03,3.2977,0;.7386,4.8249,0;-.025,4.1792,0;.6207,3.4156,0;7.1474,-1.6737,0;

Duplicates ChEBI181184_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181000-0000181249/ChEBI181184_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181000-0000181249/ChEBI181184_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181000-0000181249/ChEBI181184_s0.sdf

Formula	C₂₁H₃₂O₄
MW	348.48
InChIKey	QVSFEOQJKPOOHP-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	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	4.08
logP	4.7478
PSA	63.6
MR	100.682
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-198.38121
PM7_Total_Energy_ev	-4193.69073
PM7_Electronic_Energy_ev	-37046.45302
PM7_Dipole_Debye	4.56855
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.641
PM7_LUMO_Energy_ev	-0.281
PM7_COSMO_Area_square_ang	367.42
PM7_COSMO_Volue_cubic_ang	467.02
PM7_Electron_Affinity_ev	0.281
PM7_Ionization_Energy_ev	9.641
PM7_Energy_Gap_ev	9.36
PM7_Global_Hardness_ev	4.68
PM7_Global_Softness_ev	0.21367521367521367
PM7_Chemical_Potential_ev	-4.961
PM7_Electronigativity_ev	4.961
PM7_Back_Donation_Energy_ev	-1.17
PM7_Electrophilicity_ev	2.6294360042735043
OPENEYE_Name	2-[(2~{R},4~{R},4~{a}~{R},8~{a}~{S})-4~{a}-methyl-8-methylene-4-[(3~{R})-3-methylpentanoyl]oxy-decalin-2-yl]prop-2-enoic acid
SMILES	C1(=C)CCCC2(C1CC(CC2OC(=O)CC(C)CC)C(=C)C(=O)O)C
Canonical_SMILES	CC[C@H](CC(=O)O[C@@H]1C[C@@H](C[C@@H]2[C@@]1(C)CCCC2=C)C(=C)C(=O)O)C
InChI	1/C21H32O4/c1-6-13(2)10-19(22)25-18-12-16(15(4)20(23)24)11-17-14(3)8-7-9-21(17,18)5/h13,16-18H,3-4,6-12H2,1-2,5H3,(H,23,24)/f/h23H
InChI_3D	1S/C21H32O4/c1-6-13(2)10-19(22)25-18-12-16(15(4)20(23)24)11-17-14(3)8-7-9-21(17,18)5/h13,16-18H,3-4,6-12H2,1-2,5H3,(H,23,24)/t13-,16-,17+,18-,21-/m1/s1
AuxInfo	1/1/N:17,18,2,3,16,20,8,7,9,19,10,11,21,1,4,13,12,14,6,5,15,23,22,24,25/E:(23,24)/F:17,18,2,3,16,20,8,7,9,19,10,11,21,1,4,13,12,14,6,5,15,23,24,22,25/rA:57cCCCCCCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;d3;s4;;s1;s7;s8;;;s1s10;s4s10s11;s11;s9s12s14;s15;;;s6;s17;s18s19s20;d5;d6;s5;s6s14;s2;s2;s3;s3;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s13;s14;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s20;s20;s21;s24;/rC:.8679,-1.5035,0;.8676,-2.5035,0;5.5398,.2408,0;5.1981,-.699,0;5.8412,-1.4648,0;2.2939,2.2113,0;0,-1.0057,0;;.8679,.5078,0;2.6038,-1.5046,0;3.4735,.0022,0;1.7371,-1.0057,0;3.4748,-1.0035,0;2.6012,.5067,0;1.7358,0,0;2.6037,-.4968,0;-.2889,5.2656,0;1.7661,4.3842,0;1.6482,2.9749,0;.3568,4.502,0;1.0025,3.7385,0;5.4995,-2.4046,0;3.2781,2.3887,0;6.8259,-1.2908,0;1.9555,1.2703,0;1.3005,-2.7536,0;.4345,-2.7534,0;5.2183,.6237,0;6.0322,.3278,0;-.1701,-1.4759,0;-.4925,-.9193,0;-.4922,-.0878,0;-.1728,.4692,0;.5458,.8902,0;1.19,.8902,0;2.925,-1.8878,0;2.2825,-1.8877,0;3.6445,.472,0;3.966,-.0843,0;1.3044,-.7552,0;3.6455,-1.4734,0;2.922,.8902,0;2.8521,-.0629,0;2.3553,-.9307,0;3.0376,-.7452,0;-.6707,4.9428,0;.0929,5.5885,0;-.6117,5.6474,0;1.4433,4.766,0;2.089,4.0024,0;2.1479,4.707,0;1.2664,2.652,0;2.03,3.2977,0;.7386,4.8249,0;-.025,4.1792,0;.6207,3.4156,0;7.1474,-1.6737,0;
Duplicates	ChEBI181184_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181000-0000181249/ChEBI181184_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181000-0000181249/ChEBI181184_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181000-0000181249/ChEBI181184_s0.sdf