CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI187657 (102067)

Formula C₂₀H₂₈O₅

MW 348.44

InChIKey PVAIAJLEMKCLCA-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 53

Number_Heavy_Atoms 25

Number_Rings 5

Number_Bonds 57

Rotat_Bonds 2

Unbranched_Chain 1

Chiral_Centers 8

ONatoms 5

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 1.08

logP 2.3362

PSA 63.75

MR 92.3138

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -130.99545

PM7_Total_Energy_ev -4307.97135

PM7_Electronic_Energy_ev -36492.99061

PM7_Dipole_Debye 6.18697

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.67

PM7_LUMO_Energy_ev 0.406

PM7_COSMO_Area_square_ang 349.95

PM7_COSMO_Volue_cubic_ang 427.57

PM7_Electron_Affinity_ev -0.406

PM7_Ionization_Energy_ev 9.67

PM7_Energy_Gap_ev 10.076

PM7_Global_Hardness_ev 5.038

PM7_Global_Softness_ev 0.19849146486701072

PM7_Chemical_Potential_ev -4.632

PM7_Electronigativity_ev 4.632

PM7_Back_Donation_Energy_ev -1.2595

PM7_Electrophilicity_ev 2.129359269551409

OPENEYE_Name (1~{R},4~{R},6~{R},7~{S},10~{S},13~{S},15~{S})-13-[(2~{R})-3,3-dimethyloxiran-2-yl]-7-methyl-2-methylene-5,14,16-trioxatetracyclo[8.7.0.0^{4,6}.0^{11,15}]heptadec-11-en-7-ol

SMILES C1=C2C3CCC(C4C(O4)CC(=C)C3COC2OC1C5C(O5)(C)C)(C)O

Canonical_SMILES C=C1C[C@H]2O[C@H]2[C@@](CC[C@H]2[C@H]1CO[C@@H]1C2=C[C@H](O1)[C@H]1OC1(C)C)(C)O

InChI 1/C20H28O5/c1-10-7-14-17(23-14)20(4,21)6-5-11-12-8-15(16-19(2,3)25-16)24-18(12)22-9-13(10)11/h8,11,13-18,21H,1,5-7,9H2,2-4H3

InChI_3D 1S/C20H28O5/c1-10-7-14-17(23-14)20(4,21)6-5-11-12-8-15(16-19(2,3)25-16)24-18(12)22-9-13(10)11/h8,11,13-18,21H,1,5-7,9H2,2-4H3/t11-,13+,14-,15+,16-,17-,18+,20+/m1/s1

AuxInfo 1/0/N:4,19,20,18,6,7,5,1,8,3,10,2,12,13,9,14,15,11,17,16,25,21,23,22,24/E:(2,3)/rA:53cCCCCCCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;d3;s3;;s6;;s1;s2s6;s2;s3s8s10;s5;s9;s13;s7s15;s14;s16;s17;s17;s8s11;s9s11;s13s15;s14s17;s16;s1;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s10;s11;s12;s13;s14;s15;s18;s18;s18;s19;s19;s19;s20;s20;s20;s25;/rC:-1.1347,-.7096,0;-1.6935,-1.5388,0;-3.9408,-3.0755,0;-3.6966,-4.8083,0;-4.919,-2.8679,0;-2.9931,-.7274,0;-3.8414,-.1978,0;-2.4421,-3.3935,0;-.1733,-.9849,0;-2.6838,-1.6784,0;-1.0776,-2.3266,0;-3.058,-2.6057,0;-5.535,-2.0801,0;;-5.5004,-1.0807,0;-4.8316,-.3373,0;1,0,0;-5.7356,.0902,0;2.6449,.5973,0;1.3033,-1.7235,0;-1.4519,-3.2539,0;-.138,-1.9843,0;-6.3832,-1.5505,0;.5,.8682,0;-4.5685,1.3928,0;-1.3058,-.2398,0;-3.233,-4.9955,0;-4.0905,-5.1163,0;-4.8782,-3.3662,0;-5.3847,-3.05,0;-2.8611,-.2452,0;-2.4933,-.7156,0;-4.0502,.2565,0;-3.466,.1326,0;-2.2874,-3.8689,0;-2.8835,-3.6284,0;.3255,-1.0196,0;-3.1835,-1.6611,0;-.7301,-2.6862,0;-2.5629,-2.5359,0;-5.8694,-2.4518,0;-.47,.1707,0;-5.0368,-1.2678,0;-5.9493,-.3618,0;-5.5218,.5422,0;-6.1876,.304,0;2.4742,1.0673,0;2.8156,.1274,0;3.1149,.768,0;1.7957,-1.6369,0;.8108,-1.8102,0;1.3899,-2.216,0;-4.959,1.705,0;

Duplicates ChEBI187657

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187500-0000187749/ChEBI187657.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187500-0000187749/ChEBI187657.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187500-0000187749/ChEBI187657.sdf

Formula	C₂₀H₂₈O₅
MW	348.44
InChIKey	PVAIAJLEMKCLCA-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	53
Number_Heavy_Atoms	25
Number_Rings	5
Number_Bonds	57
Rotat_Bonds	2
Unbranched_Chain	1
Chiral_Centers	8
ONatoms	5
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	1.08
logP	2.3362
PSA	63.75
MR	92.3138
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-130.99545
PM7_Total_Energy_ev	-4307.97135
PM7_Electronic_Energy_ev	-36492.99061
PM7_Dipole_Debye	6.18697
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.67
PM7_LUMO_Energy_ev	0.406
PM7_COSMO_Area_square_ang	349.95
PM7_COSMO_Volue_cubic_ang	427.57
PM7_Electron_Affinity_ev	-0.406
PM7_Ionization_Energy_ev	9.67
PM7_Energy_Gap_ev	10.076
PM7_Global_Hardness_ev	5.038
PM7_Global_Softness_ev	0.19849146486701072
PM7_Chemical_Potential_ev	-4.632
PM7_Electronigativity_ev	4.632
PM7_Back_Donation_Energy_ev	-1.2595
PM7_Electrophilicity_ev	2.129359269551409
OPENEYE_Name	(1~{R},4~{R},6~{R},7~{S},10~{S},13~{S},15~{S})-13-[(2~{R})-3,3-dimethyloxiran-2-yl]-7-methyl-2-methylene-5,14,16-trioxatetracyclo[8.7.0.0^{4,6}.0^{11,15}]heptadec-11-en-7-ol
SMILES	C1=C2C3CCC(C4C(O4)CC(=C)C3COC2OC1C5C(O5)(C)C)(C)O
Canonical_SMILES	C=C1C[C@H]2O[C@H]2[C@@](CC[C@H]2[C@H]1CO[C@@H]1C2=C[C@H](O1)[C@H]1OC1(C)C)(C)O
InChI	1/C20H28O5/c1-10-7-14-17(23-14)20(4,21)6-5-11-12-8-15(16-19(2,3)25-16)24-18(12)22-9-13(10)11/h8,11,13-18,21H,1,5-7,9H2,2-4H3
InChI_3D	1S/C20H28O5/c1-10-7-14-17(23-14)20(4,21)6-5-11-12-8-15(16-19(2,3)25-16)24-18(12)22-9-13(10)11/h8,11,13-18,21H,1,5-7,9H2,2-4H3/t11-,13+,14-,15+,16-,17-,18+,20+/m1/s1
AuxInfo	1/0/N:4,19,20,18,6,7,5,1,8,3,10,2,12,13,9,14,15,11,17,16,25,21,23,22,24/E:(2,3)/rA:53cCCCCCCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;d3;s3;;s6;;s1;s2s6;s2;s3s8s10;s5;s9;s13;s7s15;s14;s16;s17;s17;s8s11;s9s11;s13s15;s14s17;s16;s1;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s10;s11;s12;s13;s14;s15;s18;s18;s18;s19;s19;s19;s20;s20;s20;s25;/rC:-1.1347,-.7096,0;-1.6935,-1.5388,0;-3.9408,-3.0755,0;-3.6966,-4.8083,0;-4.919,-2.8679,0;-2.9931,-.7274,0;-3.8414,-.1978,0;-2.4421,-3.3935,0;-.1733,-.9849,0;-2.6838,-1.6784,0;-1.0776,-2.3266,0;-3.058,-2.6057,0;-5.535,-2.0801,0;;-5.5004,-1.0807,0;-4.8316,-.3373,0;1,0,0;-5.7356,.0902,0;2.6449,.5973,0;1.3033,-1.7235,0;-1.4519,-3.2539,0;-.138,-1.9843,0;-6.3832,-1.5505,0;.5,.8682,0;-4.5685,1.3928,0;-1.3058,-.2398,0;-3.233,-4.9955,0;-4.0905,-5.1163,0;-4.8782,-3.3662,0;-5.3847,-3.05,0;-2.8611,-.2452,0;-2.4933,-.7156,0;-4.0502,.2565,0;-3.466,.1326,0;-2.2874,-3.8689,0;-2.8835,-3.6284,0;.3255,-1.0196,0;-3.1835,-1.6611,0;-.7301,-2.6862,0;-2.5629,-2.5359,0;-5.8694,-2.4518,0;-.47,.1707,0;-5.0368,-1.2678,0;-5.9493,-.3618,0;-5.5218,.5422,0;-6.1876,.304,0;2.4742,1.0673,0;2.8156,.1274,0;3.1149,.768,0;1.7957,-1.6369,0;.8108,-1.8102,0;1.3899,-2.216,0;-4.959,1.705,0;
Duplicates	ChEBI187657
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187500-0000187749/ChEBI187657.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187500-0000187749/ChEBI187657.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187500-0000187749/ChEBI187657.sdf