CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI29502 (8686)

Formula C₂₀H₃₀O₄

MW 334.45

InChIKey MXCZWKLLVGCJTB-MPIMZMORNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 54

Number_Heavy_Atoms 24

Number_Rings 4

Number_Bonds 57

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 8

ONatoms 4

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 2.04

logP 2.9817

PSA 77.76

MR 92.6394

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -193.03781

PM7_Total_Energy_ev -4043.64624

PM7_Electronic_Energy_ev -37035.17139

PM7_Dipole_Debye 1.44354

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.705

PM7_LUMO_Energy_ev 0.755

PM7_COSMO_Area_square_ang 311.92

PM7_COSMO_Volue_cubic_ang 412.29

PM7_Electron_Affinity_ev -0.755

PM7_Ionization_Energy_ev 9.705

PM7_Energy_Gap_ev 10.46

PM7_Global_Hardness_ev 5.23

PM7_Global_Softness_ev 0.19120458891013384

PM7_Chemical_Potential_ev -4.475

PM7_Electronigativity_ev 4.475

PM7_Back_Donation_Energy_ev -1.3075

PM7_Electrophilicity_ev 1.9144956978967496

OPENEYE_Name (1~{R},2~{R},3~{S},4~{S},5~{R},9~{S},10~{S},13~{R})-2,3-dihydroxy-5,9-dimethyl-14-methylene-tetracyclo[11.2.1.0^{1,10}.0^{4,9}]hexadecane-5-carboxylic acid

SMILES C1(=C)CC23CC1CCC2C4(CCCC(C4C(C3O)O)(C(=O)O)C)C

Canonical_SMILES C=C1C[C@@]23C[C@H]1CC[C@H]3[C@]1([C@H]([C@@H]([C@@H]2O)O)[C@@](C)(CCC1)C(=O)O)C

InChI 1/C20H30O4/c1-11-9-20-10-12(11)5-6-13(20)18(2)7-4-8-19(3,17(23)24)15(18)14(21)16(20)22/h12-16,21-22H,1,4-10H2,2-3H3,(H,23,24)/f/h23H

InChI_3D 1S/C20H30O4/c1-11-9-20-10-12(11)5-6-13(20)18(2)7-4-8-19(3,17(23)24)15(18)14(21)16(20)22/h12-16,21-22H,1,4-10H2,2-3H3,(H,23,24)/t12-,13+,14+,15+,16+,18+,19-,20+/m1/s1

AuxInfo 1/1/N:2,20,19,5,6,7,9,8,4,10,1,11,12,14,13,15,3,18,16,17,23,24,21,22/E:(23,24)/F:2,20,19,5,6,7,9,8,4,10,1,11,12,14,13,15,3,18,16,17,23,24,22,21/rA:54cCCCCCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;;;s6;s5;s5;;s1s6s10;s7;;s13;s14;s3s8s13;s4s10s12s15;s9s12s13;s16;s18;d3;s3;s14;s15;s2;s2;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s12;s13;s14;s15;s19;s19;s19;s20;s20;s20;s22;s23;s24;/rC:-3.4702,4.0112,0;-4.2926,4.58,0;-.7207,-1.7197,0;-3.4752,3.0056,0;.511,.8811,0;-1.5199,4.3728,0;-1.0199,3.5012,0;;.0042,1.767,0;-1.9252,3.4445,0;-2.5255,4.3728,0;-1.5199,2.6351,0;-1.5226,.8832,0;-2.531,.8878,0;-3.0338,1.7642,0;-1.0179,.0049,0;-2.531,2.6351,0;-1.0115,1.7642,0;-2.6641,-.5888,0;-2.0115,1.7628,0;-1.4893,-2.3595,0;.2176,-2.0654,0;-4.1775,.2948,0;-3.801,1.1228,0;-4.7446,4.3661,0;-4.2519,5.0784,0;-3.5994,2.5213,0;-3.9711,3.0694,0;.8951,1.2012,0;.8932,.5587,0;-1.6063,4.8653,0;-1.0497,4.5429,0;-.6363,3.8219,0;-.6372,3.1795,0;.4693,-.1724,0;-.0887,-.4921,0;-.0829,2.2594,0;.4743,1.9372,0;-1.5403,3.7636,0;-1.563,3.0998,0;-2.6164,4.8645,0;-1.7689,2.2015,0;-1.0226,.8822,0;-2.4461,.3951,0;-3.4165,2.0859,0;-2.4945,-1.0591,0;-2.8337,-.1184,0;-3.1345,-.7584,0;-2.0108,1.2628,0;-2.0122,2.2628,0;-2.5115,1.7622,0;.3025,-2.5581,0;-4.2659,-.1973,0;-4.2705,1.2947,0;

Duplicates ChEBI29502

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000029500-0000029749/ChEBI29502.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000029500-0000029749/ChEBI29502.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000029500-0000029749/ChEBI29502.sdf

Formula	C₂₀H₃₀O₄
MW	334.45
InChIKey	MXCZWKLLVGCJTB-MPIMZMORNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	54
Number_Heavy_Atoms	24
Number_Rings	4
Number_Bonds	57
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	8
ONatoms	4
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	2.04
logP	2.9817
PSA	77.76
MR	92.6394
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-193.03781
PM7_Total_Energy_ev	-4043.64624
PM7_Electronic_Energy_ev	-37035.17139
PM7_Dipole_Debye	1.44354
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.705
PM7_LUMO_Energy_ev	0.755
PM7_COSMO_Area_square_ang	311.92
PM7_COSMO_Volue_cubic_ang	412.29
PM7_Electron_Affinity_ev	-0.755
PM7_Ionization_Energy_ev	9.705
PM7_Energy_Gap_ev	10.46
PM7_Global_Hardness_ev	5.23
PM7_Global_Softness_ev	0.19120458891013384
PM7_Chemical_Potential_ev	-4.475
PM7_Electronigativity_ev	4.475
PM7_Back_Donation_Energy_ev	-1.3075
PM7_Electrophilicity_ev	1.9144956978967496
OPENEYE_Name	(1~{R},2~{R},3~{S},4~{S},5~{R},9~{S},10~{S},13~{R})-2,3-dihydroxy-5,9-dimethyl-14-methylene-tetracyclo[11.2.1.0^{1,10}.0^{4,9}]hexadecane-5-carboxylic acid
SMILES	C1(=C)CC23CC1CCC2C4(CCCC(C4C(C3O)O)(C(=O)O)C)C
Canonical_SMILES	C=C1C[C@@]23C[C@H]1CC[C@H]3[C@]1([C@H]([C@@H]([C@@H]2O)O)[C@@](C)(CCC1)C(=O)O)C
InChI	1/C20H30O4/c1-11-9-20-10-12(11)5-6-13(20)18(2)7-4-8-19(3,17(23)24)15(18)14(21)16(20)22/h12-16,21-22H,1,4-10H2,2-3H3,(H,23,24)/f/h23H
InChI_3D	1S/C20H30O4/c1-11-9-20-10-12(11)5-6-13(20)18(2)7-4-8-19(3,17(23)24)15(18)14(21)16(20)22/h12-16,21-22H,1,4-10H2,2-3H3,(H,23,24)/t12-,13+,14+,15+,16+,18+,19-,20+/m1/s1
AuxInfo	1/1/N:2,20,19,5,6,7,9,8,4,10,1,11,12,14,13,15,3,18,16,17,23,24,21,22/E:(23,24)/F:2,20,19,5,6,7,9,8,4,10,1,11,12,14,13,15,3,18,16,17,23,24,22,21/rA:54cCCCCCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;;;s6;s5;s5;;s1s6s10;s7;;s13;s14;s3s8s13;s4s10s12s15;s9s12s13;s16;s18;d3;s3;s14;s15;s2;s2;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s12;s13;s14;s15;s19;s19;s19;s20;s20;s20;s22;s23;s24;/rC:-3.4702,4.0112,0;-4.2926,4.58,0;-.7207,-1.7197,0;-3.4752,3.0056,0;.511,.8811,0;-1.5199,4.3728,0;-1.0199,3.5012,0;;.0042,1.767,0;-1.9252,3.4445,0;-2.5255,4.3728,0;-1.5199,2.6351,0;-1.5226,.8832,0;-2.531,.8878,0;-3.0338,1.7642,0;-1.0179,.0049,0;-2.531,2.6351,0;-1.0115,1.7642,0;-2.6641,-.5888,0;-2.0115,1.7628,0;-1.4893,-2.3595,0;.2176,-2.0654,0;-4.1775,.2948,0;-3.801,1.1228,0;-4.7446,4.3661,0;-4.2519,5.0784,0;-3.5994,2.5213,0;-3.9711,3.0694,0;.8951,1.2012,0;.8932,.5587,0;-1.6063,4.8653,0;-1.0497,4.5429,0;-.6363,3.8219,0;-.6372,3.1795,0;.4693,-.1724,0;-.0887,-.4921,0;-.0829,2.2594,0;.4743,1.9372,0;-1.5403,3.7636,0;-1.563,3.0998,0;-2.6164,4.8645,0;-1.7689,2.2015,0;-1.0226,.8822,0;-2.4461,.3951,0;-3.4165,2.0859,0;-2.4945,-1.0591,0;-2.8337,-.1184,0;-3.1345,-.7584,0;-2.0108,1.2628,0;-2.0122,2.2628,0;-2.5115,1.7622,0;.3025,-2.5581,0;-4.2659,-.1973,0;-4.2705,1.2947,0;
Duplicates	ChEBI29502
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000029500-0000029749/ChEBI29502.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000029500-0000029749/ChEBI29502.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000029500-0000029749/ChEBI29502.sdf