CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI1182 (287)

Formula C₂₀H₃₂O₂

MW 304.47

InChIKey UPIJHQOLJKUYGG-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 54

Number_Heavy_Atoms 22

Number_Rings 2

Number_Bonds 55

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 4

ONatoms 2

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 4.19

logP 4.6814

PSA 37.3

MR 93.9578

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -104.34581

PM7_Total_Energy_ev -3479.5755

PM7_Electronic_Energy_ev -30225.27966

PM7_Dipole_Debye 1.82953

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.661

PM7_LUMO_Energy_ev 0.659

PM7_COSMO_Area_square_ang 342.78

PM7_COSMO_Volue_cubic_ang 429.4

PM7_Electron_Affinity_ev -0.659

PM7_Ionization_Energy_ev 9.661

PM7_Energy_Gap_ev 10.32

PM7_Global_Hardness_ev 5.16

PM7_Global_Softness_ev 0.1937984496124031

PM7_Chemical_Potential_ev -4.501

PM7_Electronigativity_ev 4.501

PM7_Back_Donation_Energy_ev -1.29

PM7_Electrophilicity_ev 1.963081492248062

OPENEYE_Name (4~{a}~{S},8~{S},8~{a}~{S})-8-[(3~{S})-3-hydroxy-3-methyl-pent-4-enyl]-4,4,8~{a}-trimethyl-7-methylene-decalin-2-one

SMILES C1(=C)CCC2C(C1CCC(C=C)(C)O)(CC(=O)CC2(C)C)C

Canonical_SMILES C=C[C@](CC[C@H]1C(=C)CC[C@@H]2[C@]1(C)CC(=O)CC2(C)C)(O)C

InChI 1/C20H32O2/c1-7-19(5,22)11-10-16-14(2)8-9-17-18(3,4)12-15(21)13-20(16,17)6/h7,16-17,22H,1-2,8-13H2,3-6H3

InChI_3D 1S/C20H32O2/c1-7-19(5,22)11-10-16-14(2)8-9-17-18(3,4)12-15(21)13-20(16,17)6/h7,16-17,22H,1-2,8-13H2,3-6H3/t16-,17-,19+,20+/m0/s1

AuxInfo 1/0/N:4,3,15,16,17,14,5,6,9,18,19,8,7,1,2,10,11,13,20,12,21,22/E:(3,4)/rA:54cCCCCCCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;;d4;s1;s2;s2;s6;s1;s9;s7s10s11;s8s11;s12;s13;s13;;s10;s18;s5s17s19;d2;s20;s3;s3;s4;s4;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s11;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s19;s19;s22;/rC:;3.4748,.0022,0;-.8653,-.5012,0;-2.7647,-2.4978,0;-1.8253,-2.1551,0;0,1.0057,0;2.6038,-.4989,0;3.4735,1.0079,0;.8679,1.5135,0;.8679,-.4978,0;1.7358,1.0057,0;1.7371,0,0;2.6012,1.5124,0;.8716,.5009,0;1.9555,2.276,0;3.724,2.8547,0;-1.701,-3.5639,0;.2257,-1.2643,0;-.4166,-2.0308,0;-1.0588,-2.7973,0;4.3408,-.4979,0;-.2923,-3.4396,0;-.8646,-1.0012,0;-1.2987,-.2518,0;-2.8512,-2.9903,0;-3.148,-2.1767,0;-1.7388,-1.6626,0;-.4922,.9179,0;-.1728,1.4749,0;2.925,-.8821,0;2.2825,-.882,0;3.6445,1.4777,0;3.966,.9214,0;.5458,1.8959,0;1.19,1.8959,0;1.1888,-.8813,0;2.1697,.7573,0;.6211,.0682,0;1.1221,.9337,0;.4389,.7514,0;1.5737,1.9531,0;2.3373,2.5988,0;1.6326,2.6578,0;3.3405,3.1755,0;4.1075,2.5339,0;4.0448,3.2382,0;-2.0843,-3.2427,0;-2.0221,-3.9471,0;-1.3177,-3.885,0;-.1576,-.9432,0;.6089,-1.5854,0;-.7998,-1.7097,0;-.0333,-2.3519,0;-.3787,-3.932,0;

Duplicates ChEBI1182

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/ChEBI1182.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/ChEBI1182.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/ChEBI1182.sdf

Formula	C₂₀H₃₂O₂
MW	304.47
InChIKey	UPIJHQOLJKUYGG-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	54
Number_Heavy_Atoms	22
Number_Rings	2
Number_Bonds	55
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	4
ONatoms	2
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	4.19
logP	4.6814
PSA	37.3
MR	93.9578
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-104.34581
PM7_Total_Energy_ev	-3479.5755
PM7_Electronic_Energy_ev	-30225.27966
PM7_Dipole_Debye	1.82953
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.661
PM7_LUMO_Energy_ev	0.659
PM7_COSMO_Area_square_ang	342.78
PM7_COSMO_Volue_cubic_ang	429.4
PM7_Electron_Affinity_ev	-0.659
PM7_Ionization_Energy_ev	9.661
PM7_Energy_Gap_ev	10.32
PM7_Global_Hardness_ev	5.16
PM7_Global_Softness_ev	0.1937984496124031
PM7_Chemical_Potential_ev	-4.501
PM7_Electronigativity_ev	4.501
PM7_Back_Donation_Energy_ev	-1.29
PM7_Electrophilicity_ev	1.963081492248062
OPENEYE_Name	(4~{a}~{S},8~{S},8~{a}~{S})-8-[(3~{S})-3-hydroxy-3-methyl-pent-4-enyl]-4,4,8~{a}-trimethyl-7-methylene-decalin-2-one
SMILES	C1(=C)CCC2C(C1CCC(C=C)(C)O)(CC(=O)CC2(C)C)C
Canonical_SMILES	C=C[C@](CC[C@H]1C(=C)CC[C@@H]2[C@]1(C)CC(=O)CC2(C)C)(O)C
InChI	1/C20H32O2/c1-7-19(5,22)11-10-16-14(2)8-9-17-18(3,4)12-15(21)13-20(16,17)6/h7,16-17,22H,1-2,8-13H2,3-6H3
InChI_3D	1S/C20H32O2/c1-7-19(5,22)11-10-16-14(2)8-9-17-18(3,4)12-15(21)13-20(16,17)6/h7,16-17,22H,1-2,8-13H2,3-6H3/t16-,17-,19+,20+/m0/s1
AuxInfo	1/0/N:4,3,15,16,17,14,5,6,9,18,19,8,7,1,2,10,11,13,20,12,21,22/E:(3,4)/rA:54cCCCCCCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;;d4;s1;s2;s2;s6;s1;s9;s7s10s11;s8s11;s12;s13;s13;;s10;s18;s5s17s19;d2;s20;s3;s3;s4;s4;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s11;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s19;s19;s22;/rC:;3.4748,.0022,0;-.8653,-.5012,0;-2.7647,-2.4978,0;-1.8253,-2.1551,0;0,1.0057,0;2.6038,-.4989,0;3.4735,1.0079,0;.8679,1.5135,0;.8679,-.4978,0;1.7358,1.0057,0;1.7371,0,0;2.6012,1.5124,0;.8716,.5009,0;1.9555,2.276,0;3.724,2.8547,0;-1.701,-3.5639,0;.2257,-1.2643,0;-.4166,-2.0308,0;-1.0588,-2.7973,0;4.3408,-.4979,0;-.2923,-3.4396,0;-.8646,-1.0012,0;-1.2987,-.2518,0;-2.8512,-2.9903,0;-3.148,-2.1767,0;-1.7388,-1.6626,0;-.4922,.9179,0;-.1728,1.4749,0;2.925,-.8821,0;2.2825,-.882,0;3.6445,1.4777,0;3.966,.9214,0;.5458,1.8959,0;1.19,1.8959,0;1.1888,-.8813,0;2.1697,.7573,0;.6211,.0682,0;1.1221,.9337,0;.4389,.7514,0;1.5737,1.9531,0;2.3373,2.5988,0;1.6326,2.6578,0;3.3405,3.1755,0;4.1075,2.5339,0;4.0448,3.2382,0;-2.0843,-3.2427,0;-2.0221,-3.9471,0;-1.3177,-3.885,0;-.1576,-.9432,0;.6089,-1.5854,0;-.7998,-1.7097,0;-.0333,-2.3519,0;-.3787,-3.932,0;
Duplicates	ChEBI1182
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/ChEBI1182.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/ChEBI1182.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/ChEBI1182.sdf