CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI190089_s0 (104187)

Formula C₃₂H₄₆O₂

MW 462.71

InChIKey YYGGQNGAVIATMP-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 80

Number_Heavy_Atoms 34

Number_Rings 4

Number_Bonds 83

Rotat_Bonds 8

Unbranched_Chain 7

Chiral_Centers 6

ONatoms 2

HB_Donor 0

HB_Acceptor 0

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 2

Lipinski_Violations 1

XLogP3 0

XLogP 9.44

logP 7.9828

PSA 21.76

MR 144.806

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 21.15011

PM7_Total_Energy_ev -5138.65264

PM7_Electronic_Energy_ev -53375.20097

PM7_Dipole_Debye 2.6659

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.785

PM7_LUMO_Energy_ev -0.106

PM7_COSMO_Area_square_ang 499.14

PM7_COSMO_Volue_cubic_ang 656.91

PM7_Electron_Affinity_ev 0.106

PM7_Ionization_Energy_ev 8.785

PM7_Energy_Gap_ev 8.679

PM7_Global_Hardness_ev 4.3395

PM7_Global_Softness_ev 0.23044129508007835

PM7_Chemical_Potential_ev -4.4455

PM7_Electronigativity_ev 4.4455

PM7_Back_Donation_Energy_ev -1.084875

PM7_Electrophilicity_ev 2.27704461919576

OPENEYE_Name (1~{S},4~{S},7~{R},11~{S})-14-[5-[(2~{R},3~{R})-3-heptyloxiran-2-yl]penta-1,3-diynyl]-1,5,5-trimethyl-8-methylene-15-oxatricyclo[9.4.0.0^{4,7}]pentadec-13-ene

SMILES C(#CC1=CCC2CCC(=C)C3CC(C3CCC2(O1)C)(C)C)C#CCC4C(O4)CCCCCCC

Canonical_SMILES CCCCCCC[C@H]1O[C@@H]1CC#CC#CC1=CC[C@H]2[C@](O1)(C)CC[C@H]1[C@H](C(=C)CC2)CC1(C)C

InChI 1/C32H46O2/c1-6-7-8-9-12-15-29-30(33-29)16-13-10-11-14-26-20-19-25-18-17-24(2)27-23-31(3,4)28(27)21-22-32(25,5)34-26/h20,25,27-30H,2,6-9,12,15-19,21-23H2,1,3-5H3

InChI_3D 1S/C32H46O2/c1-6-7-8-9-12-15-29-30(33-29)16-13-10-11-14-26-20-19-25-18-17-24(2)27-23-31(3,4)28(27)21-22-32(25,5)34-26/h20,25,27-30H,2,6-9,12,15-19,21-23H2,1,3-5H3/t25-,27-,28-,29+,30+,32-/m0/s1

AuxInfo 1/0/N:25,8,22,23,24,28,30,32,31,2,1,29,4,3,27,26,10,11,9,5,12,13,14,7,16,6,15,17,19,18,20,21,34,33/E:(3,4)/rA:80cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;t1;t2;;s3d5;;d7;s5;s7;s10;;s12;;s7s14;s9s11;s12s15;;s18;s14s17;s13s16;s20;s20;s21;;s4s18;s19;s25;s27;s28;s29;s30s31;s6s21;s18s19;s5;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s16;s17;s18;s19;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s30;s30;s31;s31;s32;s32;/rC:-.6932,-3.9395,0;-.5199,-2.9546,0;-.8665,-4.9244,0;-.3466,-1.9697,0;-.2735,-6.5517,0;-1.0398,-5.9092,0;-2.6516,-10.0723,0;-2.6512,-11.0723,0;-.4468,-7.5366,0;-1.712,-9.7299,0;-1.2123,-8.8637,0;-3.9184,-7.8799,0;-3.1526,-7.2368,0;-4.4572,-10.2309,0;-3.5914,-9.7306,0;-1.3863,-7.879,0;-4.0917,-8.8648,0;;1,0,0;-4.9576,-9.3651,0;-2.1526,-7.2365,0;-6.4728,-10.2406,0;-5.8331,-7.8498,0;-2.4943,-8.1763,0;7.5796,2.3894,0;-.1733,-.9849,0;1.9399,.3413,0;6.6396,2.048,0;2.8799,.6827,0;5.6997,1.7067,0;3.8198,1.024,0;4.7598,1.3654,0;-1.9793,-6.2516,0;.5,.8682,0;.1963,-6.3806,0;-2.2181,-11.3221,0;-3.0841,-11.3224,0;.0532,-7.5364,0;-.3598,-8.029,0;-1.2255,-9.845,0;-1.6828,-10.2291,0;-.7656,-8.6391,0;-.8691,-9.2273,0;-4.415,-7.9381,0;-4.1166,-7.4208,0;-3.5705,-6.9622,0;-3.0094,-6.7578,0;-4.2071,-10.6638,0;-4.8902,-10.4811,0;-3.2701,-9.3475,0;-1.2997,-7.3865,0;-4.2209,-9.3478,0;-.47,.1707,0;1.0866,-.4924,0;-6.7229,-9.8077,0;-6.9057,-10.4908,0;-6.2226,-10.6735,0;-6.266,-8.1,0;-5.4002,-7.5997,0;-6.0833,-7.4169,0;-2.9642,-8.0054,0;-2.0244,-8.3471,0;-2.6651,-8.6462,0;7.4089,2.8593,0;7.7502,1.9194,0;8.0496,2.5601,0;.3191,-1.0715,0;-.6657,-.8982,0;1.7693,.8113,0;2.1106,-.1286,0;6.8103,1.5781,0;6.469,2.518,0;2.7092,1.1527,0;3.0505,.2127,0;5.8704,1.2367,0;5.529,2.1767,0;3.6491,1.494,0;3.9905,.5541,0;4.9304,.8954,0;4.5891,1.8353,0;

Duplicates ChEBI190089_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190000-0000190249/ChEBI190089_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190000-0000190249/ChEBI190089_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190000-0000190249/ChEBI190089_s0.sdf

Formula	C₃₂H₄₆O₂
MW	462.71
InChIKey	YYGGQNGAVIATMP-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	80
Number_Heavy_Atoms	34
Number_Rings	4
Number_Bonds	83
Rotat_Bonds	8
Unbranched_Chain	7
Chiral_Centers	6
ONatoms	2
HB_Donor	0
HB_Acceptor	0
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	2
Lipinski_Violations	1
XLogP3	0
XLogP	9.44
logP	7.9828
PSA	21.76
MR	144.806
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	21.15011
PM7_Total_Energy_ev	-5138.65264
PM7_Electronic_Energy_ev	-53375.20097
PM7_Dipole_Debye	2.6659
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.785
PM7_LUMO_Energy_ev	-0.106
PM7_COSMO_Area_square_ang	499.14
PM7_COSMO_Volue_cubic_ang	656.91
PM7_Electron_Affinity_ev	0.106
PM7_Ionization_Energy_ev	8.785
PM7_Energy_Gap_ev	8.679
PM7_Global_Hardness_ev	4.3395
PM7_Global_Softness_ev	0.23044129508007835
PM7_Chemical_Potential_ev	-4.4455
PM7_Electronigativity_ev	4.4455
PM7_Back_Donation_Energy_ev	-1.084875
PM7_Electrophilicity_ev	2.27704461919576
OPENEYE_Name	(1~{S},4~{S},7~{R},11~{S})-14-[5-[(2~{R},3~{R})-3-heptyloxiran-2-yl]penta-1,3-diynyl]-1,5,5-trimethyl-8-methylene-15-oxatricyclo[9.4.0.0^{4,7}]pentadec-13-ene
SMILES	C(#CC1=CCC2CCC(=C)C3CC(C3CCC2(O1)C)(C)C)C#CCC4C(O4)CCCCCCC
Canonical_SMILES	CCCCCCC[C@H]1O[C@@H]1CC#CC#CC1=CC[C@H]2[C@](O1)(C)CC[C@H]1[C@H](C(=C)CC2)CC1(C)C
InChI	1/C32H46O2/c1-6-7-8-9-12-15-29-30(33-29)16-13-10-11-14-26-20-19-25-18-17-24(2)27-23-31(3,4)28(27)21-22-32(25,5)34-26/h20,25,27-30H,2,6-9,12,15-19,21-23H2,1,3-5H3
InChI_3D	1S/C32H46O2/c1-6-7-8-9-12-15-29-30(33-29)16-13-10-11-14-26-20-19-25-18-17-24(2)27-23-31(3,4)28(27)21-22-32(25,5)34-26/h20,25,27-30H,2,6-9,12,15-19,21-23H2,1,3-5H3/t25-,27-,28-,29+,30+,32-/m0/s1
AuxInfo	1/0/N:25,8,22,23,24,28,30,32,31,2,1,29,4,3,27,26,10,11,9,5,12,13,14,7,16,6,15,17,19,18,20,21,34,33/E:(3,4)/rA:80cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;t1;t2;;s3d5;;d7;s5;s7;s10;;s12;;s7s14;s9s11;s12s15;;s18;s14s17;s13s16;s20;s20;s21;;s4s18;s19;s25;s27;s28;s29;s30s31;s6s21;s18s19;s5;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s16;s17;s18;s19;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s30;s30;s31;s31;s32;s32;/rC:-.6932,-3.9395,0;-.5199,-2.9546,0;-.8665,-4.9244,0;-.3466,-1.9697,0;-.2735,-6.5517,0;-1.0398,-5.9092,0;-2.6516,-10.0723,0;-2.6512,-11.0723,0;-.4468,-7.5366,0;-1.712,-9.7299,0;-1.2123,-8.8637,0;-3.9184,-7.8799,0;-3.1526,-7.2368,0;-4.4572,-10.2309,0;-3.5914,-9.7306,0;-1.3863,-7.879,0;-4.0917,-8.8648,0;;1,0,0;-4.9576,-9.3651,0;-2.1526,-7.2365,0;-6.4728,-10.2406,0;-5.8331,-7.8498,0;-2.4943,-8.1763,0;7.5796,2.3894,0;-.1733,-.9849,0;1.9399,.3413,0;6.6396,2.048,0;2.8799,.6827,0;5.6997,1.7067,0;3.8198,1.024,0;4.7598,1.3654,0;-1.9793,-6.2516,0;.5,.8682,0;.1963,-6.3806,0;-2.2181,-11.3221,0;-3.0841,-11.3224,0;.0532,-7.5364,0;-.3598,-8.029,0;-1.2255,-9.845,0;-1.6828,-10.2291,0;-.7656,-8.6391,0;-.8691,-9.2273,0;-4.415,-7.9381,0;-4.1166,-7.4208,0;-3.5705,-6.9622,0;-3.0094,-6.7578,0;-4.2071,-10.6638,0;-4.8902,-10.4811,0;-3.2701,-9.3475,0;-1.2997,-7.3865,0;-4.2209,-9.3478,0;-.47,.1707,0;1.0866,-.4924,0;-6.7229,-9.8077,0;-6.9057,-10.4908,0;-6.2226,-10.6735,0;-6.266,-8.1,0;-5.4002,-7.5997,0;-6.0833,-7.4169,0;-2.9642,-8.0054,0;-2.0244,-8.3471,0;-2.6651,-8.6462,0;7.4089,2.8593,0;7.7502,1.9194,0;8.0496,2.5601,0;.3191,-1.0715,0;-.6657,-.8982,0;1.7693,.8113,0;2.1106,-.1286,0;6.8103,1.5781,0;6.469,2.518,0;2.7092,1.1527,0;3.0505,.2127,0;5.8704,1.2367,0;5.529,2.1767,0;3.6491,1.494,0;3.9905,.5541,0;4.9304,.8954,0;4.5891,1.8353,0;
Duplicates	ChEBI190089_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190000-0000190249/ChEBI190089_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190000-0000190249/ChEBI190089_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190000-0000190249/ChEBI190089_s0.sdf