CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI186805 (101292)

Formula C₂₀H₃₀O₃

MW 318.46

InChIKey JBZBBYSLHBTTHB-QWOVJGMINA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 53

Number_Heavy_Atoms 23

Number_Rings 4

Number_Bonds 56

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 7

ONatoms 3

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 3.36

logP 4.0109

PSA 57.53

MR 91.2176

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -150.44862

PM7_Total_Energy_ev -3748.38087

PM7_Electronic_Energy_ev -33878.06209

PM7_Dipole_Debye 1.53655

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.467

PM7_LUMO_Energy_ev 1.017

PM7_COSMO_Area_square_ang 310.53

PM7_COSMO_Volue_cubic_ang 404.54

PM7_Electron_Affinity_ev -1.017

PM7_Ionization_Energy_ev 9.467

PM7_Energy_Gap_ev 10.484

PM7_Global_Hardness_ev 5.242

PM7_Global_Softness_ev 0.19076688286913393

PM7_Chemical_Potential_ev -4.225

PM7_Electronigativity_ev 4.225

PM7_Back_Donation_Energy_ev -1.3105

PM7_Electrophilicity_ev 1.7026540442579168

OPENEYE_Name (1~{S},2~{S},4~{S},5~{R},9~{S},10~{S},13~{S})-2-hydroxy-5,9,13-trimethyl-tetracyclo[11.2.1.0^{1,10}.0^{4,9}]hexadec-14-ene-5-carboxylic acid

SMILES C1=CC2(CCC3C1(C2)C(CC4C3(CCCC4(C(=O)O)C)C)O)C

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

InChI 1/C20H30O3/c1-17-8-5-13-18(2)6-4-7-19(3,16(22)23)14(18)11-15(21)20(13,12-17)10-9-17/h9-10,13-15,21H,4-8,11-12H2,1-3H3,(H,22,23)/f/h22H

InChI_3D 1S/C20H30O3/c1-17-8-5-13-18(2)6-4-7-19(3,16(22)23)14(18)11-15(21)20(13,12-17)10-9-17/h9-10,13-15,21H,4-8,11-12H2,1-3H3,(H,22,23)/t13-,14-,15-,17+,18-,19+,20+/m0/s1

AuxInfo 1/1/N:18,20,19,4,5,8,7,6,2,1,9,10,11,12,13,3,15,17,16,14,23,21,22/E:(22,23)/F:18,20,19,4,5,8,7,6,2,1,9,10,11,12,13,3,15,17,16,14,23,22,21/rA:53cCCCCCCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;s5;s4;s4;;;s5;s9;s9;s1s10s11s13;s2s6s10;s3s7s12;s8s11s12;s15;s16;s17;d3;s3;s13;s1;s2;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s12;s13;s18;s18;s18;s19;s19;s19;s20;s20;s20;s22;s23;/rC:-3.4752,3.0056,0;-3.4702,4.0112,0;-.7207,-1.7197,0;.511,.8811,0;-1.0199,3.5012,0;-1.5199,4.3728,0;;.0042,1.767,0;-2.531,.8878,0;-1.9252,3.4445,0;-1.5199,2.6351,0;-1.5226,.8832,0;-3.0338,1.7642,0;-2.531,2.6351,0;-2.5255,4.3728,0;-1.0179,.0049,0;-1.0115,1.7642,0;-2.8436,6.0936,0;-2.6641,-.5888,0;-2.0115,1.7628,0;-1.4893,-2.3595,0;.2176,-2.0654,0;-4.3764,.6418,0;-3.889,2.725,0;-3.8814,4.2956,0;.8951,1.2012,0;.8932,.5587,0;-.6363,3.8219,0;-.6372,3.1795,0;-1.6063,4.8653,0;-1.0497,4.5429,0;.4693,-.1724,0;-.0887,-.4921,0;-.0829,2.2594,0;.4743,1.9372,0;-2.4461,.3951,0;-3.0014,.7184,0;-1.5403,3.7636,0;-1.563,3.0998,0;-1.7689,2.2015,0;-1.0226,.8822,0;-3.4165,2.0859,0;-2.3519,6.1845,0;-3.3353,6.0028,0;-2.9345,6.5853,0;-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;-4.846,.8136,0;

Duplicates ChEBI186805

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186750-0000186999/ChEBI186805.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186750-0000186999/ChEBI186805.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186750-0000186999/ChEBI186805.sdf

Formula	C₂₀H₃₀O₃
MW	318.46
InChIKey	JBZBBYSLHBTTHB-QWOVJGMINA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	53
Number_Heavy_Atoms	23
Number_Rings	4
Number_Bonds	56
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	7
ONatoms	3
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	3.36
logP	4.0109
PSA	57.53
MR	91.2176
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-150.44862
PM7_Total_Energy_ev	-3748.38087
PM7_Electronic_Energy_ev	-33878.06209
PM7_Dipole_Debye	1.53655
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.467
PM7_LUMO_Energy_ev	1.017
PM7_COSMO_Area_square_ang	310.53
PM7_COSMO_Volue_cubic_ang	404.54
PM7_Electron_Affinity_ev	-1.017
PM7_Ionization_Energy_ev	9.467
PM7_Energy_Gap_ev	10.484
PM7_Global_Hardness_ev	5.242
PM7_Global_Softness_ev	0.19076688286913393
PM7_Chemical_Potential_ev	-4.225
PM7_Electronigativity_ev	4.225
PM7_Back_Donation_Energy_ev	-1.3105
PM7_Electrophilicity_ev	1.7026540442579168
OPENEYE_Name	(1~{S},2~{S},4~{S},5~{R},9~{S},10~{S},13~{S})-2-hydroxy-5,9,13-trimethyl-tetracyclo[11.2.1.0^{1,10}.0^{4,9}]hexadec-14-ene-5-carboxylic acid
SMILES	C1=CC2(CCC3C1(C2)C(CC4C3(CCCC4(C(=O)O)C)C)O)C
Canonical_SMILES	O[C@H]1C[C@H]2[C@@]([C@H]3[C@@]41C=C[C@@](C4)(C)CC3)(C)CCC[C@@]2(C)C(=O)O
InChI	1/C20H30O3/c1-17-8-5-13-18(2)6-4-7-19(3,16(22)23)14(18)11-15(21)20(13,12-17)10-9-17/h9-10,13-15,21H,4-8,11-12H2,1-3H3,(H,22,23)/f/h22H
InChI_3D	1S/C20H30O3/c1-17-8-5-13-18(2)6-4-7-19(3,16(22)23)14(18)11-15(21)20(13,12-17)10-9-17/h9-10,13-15,21H,4-8,11-12H2,1-3H3,(H,22,23)/t13-,14-,15-,17+,18-,19+,20+/m0/s1
AuxInfo	1/1/N:18,20,19,4,5,8,7,6,2,1,9,10,11,12,13,3,15,17,16,14,23,21,22/E:(22,23)/F:18,20,19,4,5,8,7,6,2,1,9,10,11,12,13,3,15,17,16,14,23,22,21/rA:53cCCCCCCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;s5;s4;s4;;;s5;s9;s9;s1s10s11s13;s2s6s10;s3s7s12;s8s11s12;s15;s16;s17;d3;s3;s13;s1;s2;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s12;s13;s18;s18;s18;s19;s19;s19;s20;s20;s20;s22;s23;/rC:-3.4752,3.0056,0;-3.4702,4.0112,0;-.7207,-1.7197,0;.511,.8811,0;-1.0199,3.5012,0;-1.5199,4.3728,0;;.0042,1.767,0;-2.531,.8878,0;-1.9252,3.4445,0;-1.5199,2.6351,0;-1.5226,.8832,0;-3.0338,1.7642,0;-2.531,2.6351,0;-2.5255,4.3728,0;-1.0179,.0049,0;-1.0115,1.7642,0;-2.8436,6.0936,0;-2.6641,-.5888,0;-2.0115,1.7628,0;-1.4893,-2.3595,0;.2176,-2.0654,0;-4.3764,.6418,0;-3.889,2.725,0;-3.8814,4.2956,0;.8951,1.2012,0;.8932,.5587,0;-.6363,3.8219,0;-.6372,3.1795,0;-1.6063,4.8653,0;-1.0497,4.5429,0;.4693,-.1724,0;-.0887,-.4921,0;-.0829,2.2594,0;.4743,1.9372,0;-2.4461,.3951,0;-3.0014,.7184,0;-1.5403,3.7636,0;-1.563,3.0998,0;-1.7689,2.2015,0;-1.0226,.8822,0;-3.4165,2.0859,0;-2.3519,6.1845,0;-3.3353,6.0028,0;-2.9345,6.5853,0;-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;-4.846,.8136,0;
Duplicates	ChEBI186805
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186750-0000186999/ChEBI186805.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186750-0000186999/ChEBI186805.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186750-0000186999/ChEBI186805.sdf