CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI3291 (1158)

Formula C₂₀H₂₈O₃

MW 316.44

InChIKey DNJVYWXIDISQRD-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 51

Number_Heavy_Atoms 23

Number_Rings 5

Number_Bonds 55

Rotat_Bonds 3

Unbranched_Chain 2

Chiral_Centers 6

ONatoms 3

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 3.06

logP 3.6393

PSA 53.6

MR 89.3236

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -120.53394

PM7_Total_Energy_ev -3720.45791

PM7_Electronic_Energy_ev -32340.2821

PM7_Dipole_Debye 3.23705

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.73

PM7_LUMO_Energy_ev 0.746

PM7_COSMO_Area_square_ang 309.62

PM7_COSMO_Volue_cubic_ang 392.15

PM7_Electron_Affinity_ev -0.746

PM7_Ionization_Energy_ev 8.73

PM7_Energy_Gap_ev 9.476

PM7_Global_Hardness_ev 4.738

PM7_Global_Softness_ev 0.21105951878429718

PM7_Chemical_Potential_ev -3.992

PM7_Electronigativity_ev 3.992

PM7_Back_Donation_Energy_ev -1.1845

PM7_Electrophilicity_ev 1.681728999577881

OPENEYE_Name (1~{S},4~{S},12~{S},13~{R},16~{R},17~{R})-17-(hydroxymethyl)-12-methyl-8-oxapentacyclo[14.2.1.0^{1,13}.0^{4,12}.0^{5,9}]nonadeca-5(9),6-dien-17-ol

SMILES c1coc2c1C3CCC45CC(CCC4C3(CC2)C)C(C5)(CO)O

Canonical_SMILES OC[C@@]1(O)C[C@@]23C[C@H]1CC[C@H]3[C@]1([C@H](CC2)c2ccoc2CC1)C

InChI 1/C20H28O3/c1-18-7-5-16-14(6-9-23-16)15(18)4-8-19-10-13(2-3-17(18)19)20(22,11-19)12-21/h6,9,13,15,17,21-22H,2-5,7-8,10-12H2,1H3

InChI_3D 1S/C20H28O3/c1-18-7-5-16-14(6-9-23-16)15(18)4-8-19-10-13(2-3-17(18)19)20(22,11-19)12-21/h6,9,13,15,17,21-22H,2-5,7-8,10-12H2,1H3/t13-,15-,17+,18-,19+,20+/m1/s1

AuxInfo 1/0/N:19,8,9,7,5,1,6,10,2,11,12,20,14,3,13,4,15,17,16,18,23,22,21/rA:51cCCCCCCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;d3;s4;s5;;;s8;s7;;;s3s7;s8s11;s9;s10s11s12s15;s6s13s15;s12s14;s17;s18;s2s4;s18;s20;s1;s2;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s14;s15;s19;s19;s19;s20;s20;s22;s23;/rC:;-.309,-.9511,0;1,0,0;1.309,-.9511,0;2.2872,-1.159,0;2.9563,-.4158,0;1.3601,1.6942,0;4.9637,1.8136,0;4.2946,1.0705,0;2.0292,2.4373,0;3.6765,2.9726,0;6.2015,3.6889,0;1.6691,.7431,0;4.6547,2.7647,0;3.3164,1.2784,0;3.0074,2.2294,0;2.6473,.5352,0;5.2056,3.5992,0;1.9781,-.2079,0;3.5672,4.2141,0;.5,-1.5388,0;5.4405,5.3334,0;2.6309,4.5655,0;-.2939,.4045,0;-.7845,-1.1056,0;2.7112,-1.4239,0;2.0999,-1.6226,0;3.3978,-.1811,0;3.2641,-.8098,0;.9186,1.4595,0;1.0523,2.0882,0;5.4052,2.0483,0;5.2715,1.4196,0;4.7186,.8055,0;4.1073,.6069,0;1.6052,2.7023,0;2.2165,2.9009,0;3.2525,3.2375,0;3.8638,3.4362,0;6.047,4.1644,0;6.6308,3.9453,0;2.0037,1.1147,0;5.1501,2.6975,0;3.651,1.65,0;2.3497,-.5425,0;1.6066,.1267,0;1.6436,-.5795,0;3.7428,4.6823,0;3.3915,3.746,0;5.0449,5.6393,0;2.549,5.0588,0;

Duplicates ChEBI3291

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/ChEBI3291.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/ChEBI3291.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/ChEBI3291.sdf

Formula	C₂₀H₂₈O₃
MW	316.44
InChIKey	DNJVYWXIDISQRD-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	51
Number_Heavy_Atoms	23
Number_Rings	5
Number_Bonds	55
Rotat_Bonds	3
Unbranched_Chain	2
Chiral_Centers	6
ONatoms	3
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	3.06
logP	3.6393
PSA	53.6
MR	89.3236
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-120.53394
PM7_Total_Energy_ev	-3720.45791
PM7_Electronic_Energy_ev	-32340.2821
PM7_Dipole_Debye	3.23705
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.73
PM7_LUMO_Energy_ev	0.746
PM7_COSMO_Area_square_ang	309.62
PM7_COSMO_Volue_cubic_ang	392.15
PM7_Electron_Affinity_ev	-0.746
PM7_Ionization_Energy_ev	8.73
PM7_Energy_Gap_ev	9.476
PM7_Global_Hardness_ev	4.738
PM7_Global_Softness_ev	0.21105951878429718
PM7_Chemical_Potential_ev	-3.992
PM7_Electronigativity_ev	3.992
PM7_Back_Donation_Energy_ev	-1.1845
PM7_Electrophilicity_ev	1.681728999577881
OPENEYE_Name	(1~{S},4~{S},12~{S},13~{R},16~{R},17~{R})-17-(hydroxymethyl)-12-methyl-8-oxapentacyclo[14.2.1.0^{1,13}.0^{4,12}.0^{5,9}]nonadeca-5(9),6-dien-17-ol
SMILES	c1coc2c1C3CCC45CC(CCC4C3(CC2)C)C(C5)(CO)O
Canonical_SMILES	OC[C@@]1(O)C[C@@]23C[C@H]1CC[C@H]3[C@]1([C@H](CC2)c2ccoc2CC1)C
InChI	1/C20H28O3/c1-18-7-5-16-14(6-9-23-16)15(18)4-8-19-10-13(2-3-17(18)19)20(22,11-19)12-21/h6,9,13,15,17,21-22H,2-5,7-8,10-12H2,1H3
InChI_3D	1S/C20H28O3/c1-18-7-5-16-14(6-9-23-16)15(18)4-8-19-10-13(2-3-17(18)19)20(22,11-19)12-21/h6,9,13,15,17,21-22H,2-5,7-8,10-12H2,1H3/t13-,15-,17+,18-,19+,20+/m1/s1
AuxInfo	1/0/N:19,8,9,7,5,1,6,10,2,11,12,20,14,3,13,4,15,17,16,18,23,22,21/rA:51cCCCCCCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;d3;s4;s5;;;s8;s7;;;s3s7;s8s11;s9;s10s11s12s15;s6s13s15;s12s14;s17;s18;s2s4;s18;s20;s1;s2;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s14;s15;s19;s19;s19;s20;s20;s22;s23;/rC:;-.309,-.9511,0;1,0,0;1.309,-.9511,0;2.2872,-1.159,0;2.9563,-.4158,0;1.3601,1.6942,0;4.9637,1.8136,0;4.2946,1.0705,0;2.0292,2.4373,0;3.6765,2.9726,0;6.2015,3.6889,0;1.6691,.7431,0;4.6547,2.7647,0;3.3164,1.2784,0;3.0074,2.2294,0;2.6473,.5352,0;5.2056,3.5992,0;1.9781,-.2079,0;3.5672,4.2141,0;.5,-1.5388,0;5.4405,5.3334,0;2.6309,4.5655,0;-.2939,.4045,0;-.7845,-1.1056,0;2.7112,-1.4239,0;2.0999,-1.6226,0;3.3978,-.1811,0;3.2641,-.8098,0;.9186,1.4595,0;1.0523,2.0882,0;5.4052,2.0483,0;5.2715,1.4196,0;4.7186,.8055,0;4.1073,.6069,0;1.6052,2.7023,0;2.2165,2.9009,0;3.2525,3.2375,0;3.8638,3.4362,0;6.047,4.1644,0;6.6308,3.9453,0;2.0037,1.1147,0;5.1501,2.6975,0;3.651,1.65,0;2.3497,-.5425,0;1.6066,.1267,0;1.6436,-.5795,0;3.7428,4.6823,0;3.3915,3.746,0;5.0449,5.6393,0;2.549,5.0588,0;
Duplicates	ChEBI3291
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/ChEBI3291.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/ChEBI3291.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/ChEBI3291.sdf