CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI30088 (8840)

Formula C₂₀H₂₈O₄

MW 332.44

InChIKey UJFQJDAESQJXTG-NPQUBYNZNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 52

Number_Heavy_Atoms 24

Number_Rings 4

Number_Bonds 55

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 7

ONatoms 4

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 2.49

logP 3.9607

PSA 74.6

MR 92.0876

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -194.66489

PM7_Total_Energy_ev -4017.12235

PM7_Electronic_Energy_ev -36098.42335

PM7_Dipole_Debye 1.4671

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.825

PM7_LUMO_Energy_ev 0.822

PM7_COSMO_Area_square_ang 314.59

PM7_COSMO_Volue_cubic_ang 412.27

PM7_Electron_Affinity_ev -0.822

PM7_Ionization_Energy_ev 9.825

PM7_Energy_Gap_ev 10.647

PM7_Global_Hardness_ev 5.3235

PM7_Global_Softness_ev 0.18784634169249553

PM7_Chemical_Potential_ev -4.5015

PM7_Electronigativity_ev 4.5015

PM7_Back_Donation_Energy_ev -1.330875

PM7_Electrophilicity_ev 1.903212383770076

OPENEYE_Name (1~{R},2~{S},3~{S},4~{R},8~{S},9~{S},12~{R})-4,8-dimethyl-13-methylene-tetracyclo[10.2.1.0^{1,9}.0^{3,8}]pentadecane-2,4-dicarboxylic acid

SMILES C1(=C)CC23CC1CCC2C4(CCCC(C4C3C(=O)O)(C(=O)O)C)C

Canonical_SMILES OC(=O)[C@H]1[C@H]2[C@@]([C@H]3[C@]41CC(=C)[C@@H](C4)CC3)(C)CCC[C@@]2(C)C(=O)O

InChI 1/C20H28O4/c1-11-9-20-10-12(11)5-6-13(20)18(2)7-4-8-19(3,17(23)24)15(18)14(20)16(21)22/h12-15H,1,4-10H2,2-3H3,(H,21,22)(H,23,24)/f/h21,23H

InChI_3D 1S/C20H28O4/c1-11-9-20-10-12(11)5-6-13(20)18(2)7-4-8-19(3,17(23)24)15(18)14(20)16(21)22/h12-15H,1,4-10H2,2-3H3,(H,21,22)(H,23,24)/t12-,13+,14-,15+,18+,19-,20+/m1/s1

AuxInfo 1/1/N:2,20,19,6,7,8,10,9,5,11,1,12,14,13,15,3,4,18,16,17,21,23,22,24/E:(21,22)(23,24)/F:2,20,19,6,7,8,10,9,5,11,1,12,14,13,15,3,4,18,16,17,23,21,24,22/rA:52cCCCCCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s1;;;s7;s6;s6;;s1s7s11;s3;s8;s13;s4s9s15;s5s11s13s14;s10s14s15;s16;s18;d3;d4;s3;s4;s2;s2;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s13;s14;s15;s19;s19;s19;s20;s20;s20;s23;s24;/rC:-2.4639,4.3375,0;-3.2864,4.9063,0;-2.7099,.485,0;-1.9154,.4876,0;-2.4689,3.333,0;.8171,.5907,0;-.5155,4.6988,0;-.0174,3.8317,0;;.7159,1.5957,0;-.9204,3.7714,0;-1.5201,4.6988,0;-1.8377,2.0022,0;-.5155,2.9629,0;-1.0205,1.4119,0;-.9181,.4145,0;-1.5256,2.9629,0;-.2034,2.0024,0;-1.3487,-1.2817,0;1.0957,3.1749,0;-2.2083,-.3801,0;-2.3508,1.3878,0;-3.7099,.4832,0;-2.4774,-.3396,0;-3.7383,4.6924,0;-3.2457,5.4047,0;-2.593,2.8487,0;-2.9648,3.3968,0;1.2982,.7267,0;1.0349,.1406,0;-.602,5.1913,0;-.0454,4.8691,0;.3658,4.1529,0;.366,3.5108,0;.3585,-.3485,0;-.2814,-.4133,0;.8368,2.0809,0;1.2146,1.5598,0;-.5354,4.0905,0;-.5582,3.4267,0;-1.611,5.1905,0;-2.2947,2.2051,0;-.0182,2.9114,0;-.5642,1.2074,0;-.8641,-1.4047,0;-1.4717,-1.7663,0;-1.8333,-1.1587,0;.7607,3.5461,0;1.4307,2.8037,0;1.4669,3.5099,0;-3.9591,.0497,0;-2.976,-.303,0;

Duplicates ChEBI30088

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000030000-0000030249/ChEBI30088.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000030000-0000030249/ChEBI30088.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000030000-0000030249/ChEBI30088.sdf

Formula	C₂₀H₂₈O₄
MW	332.44
InChIKey	UJFQJDAESQJXTG-NPQUBYNZNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	52
Number_Heavy_Atoms	24
Number_Rings	4
Number_Bonds	55
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	7
ONatoms	4
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	2.49
logP	3.9607
PSA	74.6
MR	92.0876
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-194.66489
PM7_Total_Energy_ev	-4017.12235
PM7_Electronic_Energy_ev	-36098.42335
PM7_Dipole_Debye	1.4671
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.825
PM7_LUMO_Energy_ev	0.822
PM7_COSMO_Area_square_ang	314.59
PM7_COSMO_Volue_cubic_ang	412.27
PM7_Electron_Affinity_ev	-0.822
PM7_Ionization_Energy_ev	9.825
PM7_Energy_Gap_ev	10.647
PM7_Global_Hardness_ev	5.3235
PM7_Global_Softness_ev	0.18784634169249553
PM7_Chemical_Potential_ev	-4.5015
PM7_Electronigativity_ev	4.5015
PM7_Back_Donation_Energy_ev	-1.330875
PM7_Electrophilicity_ev	1.903212383770076
OPENEYE_Name	(1~{R},2~{S},3~{S},4~{R},8~{S},9~{S},12~{R})-4,8-dimethyl-13-methylene-tetracyclo[10.2.1.0^{1,9}.0^{3,8}]pentadecane-2,4-dicarboxylic acid
SMILES	C1(=C)CC23CC1CCC2C4(CCCC(C4C3C(=O)O)(C(=O)O)C)C
Canonical_SMILES	OC(=O)[C@H]1[C@H]2[C@@]([C@H]3[C@]41CC(=C)[C@@H](C4)CC3)(C)CCC[C@@]2(C)C(=O)O
InChI	1/C20H28O4/c1-11-9-20-10-12(11)5-6-13(20)18(2)7-4-8-19(3,17(23)24)15(18)14(20)16(21)22/h12-15H,1,4-10H2,2-3H3,(H,21,22)(H,23,24)/f/h21,23H
InChI_3D	1S/C20H28O4/c1-11-9-20-10-12(11)5-6-13(20)18(2)7-4-8-19(3,17(23)24)15(18)14(20)16(21)22/h12-15H,1,4-10H2,2-3H3,(H,21,22)(H,23,24)/t12-,13+,14-,15+,18+,19-,20+/m1/s1
AuxInfo	1/1/N:2,20,19,6,7,8,10,9,5,11,1,12,14,13,15,3,4,18,16,17,21,23,22,24/E:(21,22)(23,24)/F:2,20,19,6,7,8,10,9,5,11,1,12,14,13,15,3,4,18,16,17,23,21,24,22/rA:52cCCCCCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s1;;;s7;s6;s6;;s1s7s11;s3;s8;s13;s4s9s15;s5s11s13s14;s10s14s15;s16;s18;d3;d4;s3;s4;s2;s2;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s13;s14;s15;s19;s19;s19;s20;s20;s20;s23;s24;/rC:-2.4639,4.3375,0;-3.2864,4.9063,0;-2.7099,.485,0;-1.9154,.4876,0;-2.4689,3.333,0;.8171,.5907,0;-.5155,4.6988,0;-.0174,3.8317,0;;.7159,1.5957,0;-.9204,3.7714,0;-1.5201,4.6988,0;-1.8377,2.0022,0;-.5155,2.9629,0;-1.0205,1.4119,0;-.9181,.4145,0;-1.5256,2.9629,0;-.2034,2.0024,0;-1.3487,-1.2817,0;1.0957,3.1749,0;-2.2083,-.3801,0;-2.3508,1.3878,0;-3.7099,.4832,0;-2.4774,-.3396,0;-3.7383,4.6924,0;-3.2457,5.4047,0;-2.593,2.8487,0;-2.9648,3.3968,0;1.2982,.7267,0;1.0349,.1406,0;-.602,5.1913,0;-.0454,4.8691,0;.3658,4.1529,0;.366,3.5108,0;.3585,-.3485,0;-.2814,-.4133,0;.8368,2.0809,0;1.2146,1.5598,0;-.5354,4.0905,0;-.5582,3.4267,0;-1.611,5.1905,0;-2.2947,2.2051,0;-.0182,2.9114,0;-.5642,1.2074,0;-.8641,-1.4047,0;-1.4717,-1.7663,0;-1.8333,-1.1587,0;.7607,3.5461,0;1.4307,2.8037,0;1.4669,3.5099,0;-3.9591,.0497,0;-2.976,-.303,0;
Duplicates	ChEBI30088
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000030000-0000030249/ChEBI30088.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000030000-0000030249/ChEBI30088.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000030000-0000030249/ChEBI30088.sdf