CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI29589 (8713)

Formula C₂₀H₂₈O₄

MW 332.44

InChIKey YMDYUWHAQBYOMU-MPIMZMORNA-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 2

Chiral_Centers 8

ONatoms 4

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 2.48

logP 3.0458

PSA 74.6

MR 91.6776

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -175.05333

PM7_Total_Energy_ev -4016.27558

PM7_Electronic_Energy_ev -35975.98126

PM7_Dipole_Debye 3.62522

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.846

PM7_LUMO_Energy_ev 0.657

PM7_COSMO_Area_square_ang 316.01

PM7_COSMO_Volue_cubic_ang 414.04

PM7_Electron_Affinity_ev -0.657

PM7_Ionization_Energy_ev 9.846

PM7_Energy_Gap_ev 10.503

PM7_Global_Hardness_ev 5.2515

PM7_Global_Softness_ev 0.19042178425211845

PM7_Chemical_Potential_ev -4.5945

PM7_Electronigativity_ev 4.5945

PM7_Back_Donation_Energy_ev -1.312875

PM7_Electrophilicity_ev 2.009847686375321

OPENEYE_Name (1~{R},2~{S},3~{S},4~{S},5~{S},8~{S},9~{S},12~{R})-2-formyl-5-hydroxy-4,8-dimethyl-13-methylene-tetracyclo[10.2.1.0^{1,9}.0^{3,8}]pentadecane-4-carboxylic acid

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

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

InChI 1/C20H28O4/c1-11-8-20-9-12(11)4-5-14(20)18(2)7-6-15(22)19(3,17(23)24)16(18)13(20)10-21/h10,12-16,22H,1,4-9H2,2-3H3,(H,23,24)/f/h23H

InChI_3D 1S/C20H28O4/c1-11-8-20-9-12(11)4-5-14(20)18(2)7-6-15(22)19(3,17(23)24)16(18)13(20)10-21/h10,12-16,22H,1,4-9H2,2-3H3,(H,23,24)/t12-,13+,14+,15+,16+,18+,19-,20-/m1/s1

AuxInfo 1/1/N:2,20,19,6,7,8,9,5,10,3,1,11,12,13,15,14,4,18,16,17,21,24,22,23/E:(23,24)/F:2,20,19,6,7,8,9,5,10,3,1,11,12,13,15,14,4,18,16,17,21,24,23,22/rA:52cCCCCCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s1;;s6;;s8;;s1s6s10;s3;s7;s12;s8;s4s14s15;s5s10s12s13;s9s13s14;s16;s18;d3;d4;s4;s15;s2;s2;s3;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s12;s13;s14;s15;s19;s19;s19;s20;s20;s20;s23;s24;/rC:-2.4639,4.3375,0;-3.2864,4.9063,0;-3.4371,2.7125,0;-1.3487,-1.2817,0;-2.4689,3.333,0;-.5155,4.6988,0;-.0174,3.8317,0;.8171,.5907,0;.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;-2.6634,.5424,0;1.0957,3.1749,0;-4.2455,2.1239,0;-2.3111,-1.5532,0;-.6323,-1.9794,0;1.2548,-1.2198,0;-3.7383,4.6924,0;-3.2457,5.4047,0;-3.4898,3.2097,0;-2.593,2.8487,0;-2.9648,3.3968,0;-.602,5.1913,0;-.0454,4.8691,0;.3658,4.1529,0;.366,3.5108,0;1.2982,.7267,0;1.0349,.1406,0;.8368,2.0809,0;1.2146,1.5598,0;-.5354,4.0905,0;-.5582,3.4267,0;-1.611,5.1905,0;-2.0869,1.5687,0;-.0182,2.9114,0;-.5642,1.2074,0;-.2814,-.4133,0;-2.7,.0437,0;-2.6269,1.0411,0;-3.1621,.579,0;.7607,3.5461,0;1.4307,2.8037,0;1.4669,3.5099,0;-.7554,-2.464,0;1.1322,-1.7046,0;

Duplicates ChEBI29589

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000029500-0000029749/ChEBI29589.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000029500-0000029749/ChEBI29589.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000029500-0000029749/ChEBI29589.sdf

Formula	C₂₀H₂₈O₄
MW	332.44
InChIKey	YMDYUWHAQBYOMU-MPIMZMORNA-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	2
Chiral_Centers	8
ONatoms	4
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	2.48
logP	3.0458
PSA	74.6
MR	91.6776
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-175.05333
PM7_Total_Energy_ev	-4016.27558
PM7_Electronic_Energy_ev	-35975.98126
PM7_Dipole_Debye	3.62522
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.846
PM7_LUMO_Energy_ev	0.657
PM7_COSMO_Area_square_ang	316.01
PM7_COSMO_Volue_cubic_ang	414.04
PM7_Electron_Affinity_ev	-0.657
PM7_Ionization_Energy_ev	9.846
PM7_Energy_Gap_ev	10.503
PM7_Global_Hardness_ev	5.2515
PM7_Global_Softness_ev	0.19042178425211845
PM7_Chemical_Potential_ev	-4.5945
PM7_Electronigativity_ev	4.5945
PM7_Back_Donation_Energy_ev	-1.312875
PM7_Electrophilicity_ev	2.009847686375321
OPENEYE_Name	(1~{R},2~{S},3~{S},4~{S},5~{S},8~{S},9~{S},12~{R})-2-formyl-5-hydroxy-4,8-dimethyl-13-methylene-tetracyclo[10.2.1.0^{1,9}.0^{3,8}]pentadecane-4-carboxylic acid
SMILES	C1(=C)CC23CC1CCC2C4(CCC(C(C4C3C=O)(C(=O)O)C)O)C
Canonical_SMILES	O=C[C@H]1[C@H]2[C@@]([C@H]3[C@@]41C[C@H](C(=C)C4)CC3)(C)CC[C@@H]([C@@]2(C)C(=O)O)O
InChI	1/C20H28O4/c1-11-8-20-9-12(11)4-5-14(20)18(2)7-6-15(22)19(3,17(23)24)16(18)13(20)10-21/h10,12-16,22H,1,4-9H2,2-3H3,(H,23,24)/f/h23H
InChI_3D	1S/C20H28O4/c1-11-8-20-9-12(11)4-5-14(20)18(2)7-6-15(22)19(3,17(23)24)16(18)13(20)10-21/h10,12-16,22H,1,4-9H2,2-3H3,(H,23,24)/t12-,13+,14+,15+,16+,18+,19-,20-/m1/s1
AuxInfo	1/1/N:2,20,19,6,7,8,9,5,10,3,1,11,12,13,15,14,4,18,16,17,21,24,22,23/E:(23,24)/F:2,20,19,6,7,8,9,5,10,3,1,11,12,13,15,14,4,18,16,17,21,24,23,22/rA:52cCCCCCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s1;;s6;;s8;;s1s6s10;s3;s7;s12;s8;s4s14s15;s5s10s12s13;s9s13s14;s16;s18;d3;d4;s4;s15;s2;s2;s3;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s12;s13;s14;s15;s19;s19;s19;s20;s20;s20;s23;s24;/rC:-2.4639,4.3375,0;-3.2864,4.9063,0;-3.4371,2.7125,0;-1.3487,-1.2817,0;-2.4689,3.333,0;-.5155,4.6988,0;-.0174,3.8317,0;.8171,.5907,0;.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;-2.6634,.5424,0;1.0957,3.1749,0;-4.2455,2.1239,0;-2.3111,-1.5532,0;-.6323,-1.9794,0;1.2548,-1.2198,0;-3.7383,4.6924,0;-3.2457,5.4047,0;-3.4898,3.2097,0;-2.593,2.8487,0;-2.9648,3.3968,0;-.602,5.1913,0;-.0454,4.8691,0;.3658,4.1529,0;.366,3.5108,0;1.2982,.7267,0;1.0349,.1406,0;.8368,2.0809,0;1.2146,1.5598,0;-.5354,4.0905,0;-.5582,3.4267,0;-1.611,5.1905,0;-2.0869,1.5687,0;-.0182,2.9114,0;-.5642,1.2074,0;-.2814,-.4133,0;-2.7,.0437,0;-2.6269,1.0411,0;-3.1621,.579,0;.7607,3.5461,0;1.4307,2.8037,0;1.4669,3.5099,0;-.7554,-2.464,0;1.1322,-1.7046,0;
Duplicates	ChEBI29589
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000029500-0000029749/ChEBI29589.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000029500-0000029749/ChEBI29589.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000029500-0000029749/ChEBI29589.sdf