CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI2984 (952)

Formula C₁₅H₂₂O₂

MW 234.34

InChIKey OVXAYHNZXBOVPV-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 39

Number_Heavy_Atoms 17

Number_Rings 3

Number_Bonds 41

Rotat_Bonds 0

Unbranched_Chain 1

Chiral_Centers 4

ONatoms 2

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 3.65

logP 3.3221

PSA 26.3

MR 68.168

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -95.78265

PM7_Total_Energy_ev -2730.59418

PM7_Electronic_Energy_ev -20575.5076

PM7_Dipole_Debye 4.30221

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.265

PM7_LUMO_Energy_ev 0.308

PM7_COSMO_Area_square_ang 253.35

PM7_COSMO_Volue_cubic_ang 306.2

PM7_Electron_Affinity_ev -0.308

PM7_Ionization_Energy_ev 10.265

PM7_Energy_Gap_ev 10.573

PM7_Global_Hardness_ev 5.2865

PM7_Global_Softness_ev 0.18916107065165988

PM7_Chemical_Potential_ev -4.9785

PM7_Electronigativity_ev 4.9785

PM7_Back_Donation_Energy_ev -1.321625

PM7_Electrophilicity_ev 2.3442222879031496

OPENEYE_Name (2~{R},3~{a}~{R},7~{S},7~{a}~{R})-7,7~{a}-dimethyl-4'-methylene-spiro[3,3~{a},4,5,6,7-hexahydro-1~{H}-indene-2,3'-tetrahydrofuran]-2'-one

SMILES C1(=C)COC(=O)C12CC3CCCC(C3(C2)C)C

Canonical_SMILES C[C@H]1CCC[C@H]2[C@]1(C)C[C@@]1(C2)C(=O)OCC1=C

InChI 1/C15H22O2/c1-10-5-4-6-12-7-15(9-14(10,12)3)11(2)8-17-13(15)16/h10,12H,2,4-9H2,1,3H3

InChI_3D 1S/C15H22O2/c1-10-5-4-6-12-7-15(9-14(10,12)3)11(2)8-17-13(15)16/h10,12H,2,4-9H2,1,3H3/t10-,12+,14+,15+/m0/s1

AuxInfo 1/0/N:14,3,15,5,7,6,8,4,9,11,1,10,2,13,12,16,17/rA:39cCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;;s5;s5;;;s6s8;s7;s1s2s8s9;s9s10s11;s11;s13;d2;s2s4;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s11;s14;s14;s14;s15;s15;s15;/rC:3.8832,.278,0;3.869,-1.3488,0;3.3569,1.947,0;4.8367,-.0409,0;;.8686,.5012,0;-.0051,-1.0053,0;2.7004,.2969,0;2.6894,-1.3376,0;1.7375,-.0087,0;.8583,-1.5096,0;3.285,-.5303,0;1.7308,-1.0189,0;-.276,-2.8422,0;1.8981,-2.7609,0;3.5518,-2.2972,0;4.8279,-1.0464,0;2.8688,2.0552,0;3.6947,2.3156,0;4.9449,.4473,0;5.3335,-.0975,0;-.4927,-.0851,0;-.1701,.4702,0;.5482,.885,0;1.1918,.8827,0;-.1785,-1.4742,0;-.4971,-.9159,0;2.5011,.7555,0;3.1361,.5421,0;3.1207,-1.5906,0;2.4829,-1.7929,0;1.3028,-.2557,0;1.1762,-1.8956,0;.1047,-3.1663,0;-.6002,-3.2229,0;-.6568,-2.5181,0;1.4003,-2.8087,0;2.3958,-2.7131,0;1.9458,-3.2586,0;

Duplicates ChEBI2984

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/ChEBI2984.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/ChEBI2984.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/ChEBI2984.sdf

Formula	C₁₅H₂₂O₂
MW	234.34
InChIKey	OVXAYHNZXBOVPV-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	39
Number_Heavy_Atoms	17
Number_Rings	3
Number_Bonds	41
Rotat_Bonds	0
Unbranched_Chain	1
Chiral_Centers	4
ONatoms	2
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	3.65
logP	3.3221
PSA	26.3
MR	68.168
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-95.78265
PM7_Total_Energy_ev	-2730.59418
PM7_Electronic_Energy_ev	-20575.5076
PM7_Dipole_Debye	4.30221
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.265
PM7_LUMO_Energy_ev	0.308
PM7_COSMO_Area_square_ang	253.35
PM7_COSMO_Volue_cubic_ang	306.2
PM7_Electron_Affinity_ev	-0.308
PM7_Ionization_Energy_ev	10.265
PM7_Energy_Gap_ev	10.573
PM7_Global_Hardness_ev	5.2865
PM7_Global_Softness_ev	0.18916107065165988
PM7_Chemical_Potential_ev	-4.9785
PM7_Electronigativity_ev	4.9785
PM7_Back_Donation_Energy_ev	-1.321625
PM7_Electrophilicity_ev	2.3442222879031496
OPENEYE_Name	(2~{R},3~{a}~{R},7~{S},7~{a}~{R})-7,7~{a}-dimethyl-4'-methylene-spiro[3,3~{a},4,5,6,7-hexahydro-1~{H}-indene-2,3'-tetrahydrofuran]-2'-one
SMILES	C1(=C)COC(=O)C12CC3CCCC(C3(C2)C)C
Canonical_SMILES	C[C@H]1CCC[C@H]2[C@]1(C)C[C@@]1(C2)C(=O)OCC1=C
InChI	1/C15H22O2/c1-10-5-4-6-12-7-15(9-14(10,12)3)11(2)8-17-13(15)16/h10,12H,2,4-9H2,1,3H3
InChI_3D	1S/C15H22O2/c1-10-5-4-6-12-7-15(9-14(10,12)3)11(2)8-17-13(15)16/h10,12H,2,4-9H2,1,3H3/t10-,12+,14+,15+/m0/s1
AuxInfo	1/0/N:14,3,15,5,7,6,8,4,9,11,1,10,2,13,12,16,17/rA:39cCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;;s5;s5;;;s6s8;s7;s1s2s8s9;s9s10s11;s11;s13;d2;s2s4;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s11;s14;s14;s14;s15;s15;s15;/rC:3.8832,.278,0;3.869,-1.3488,0;3.3569,1.947,0;4.8367,-.0409,0;;.8686,.5012,0;-.0051,-1.0053,0;2.7004,.2969,0;2.6894,-1.3376,0;1.7375,-.0087,0;.8583,-1.5096,0;3.285,-.5303,0;1.7308,-1.0189,0;-.276,-2.8422,0;1.8981,-2.7609,0;3.5518,-2.2972,0;4.8279,-1.0464,0;2.8688,2.0552,0;3.6947,2.3156,0;4.9449,.4473,0;5.3335,-.0975,0;-.4927,-.0851,0;-.1701,.4702,0;.5482,.885,0;1.1918,.8827,0;-.1785,-1.4742,0;-.4971,-.9159,0;2.5011,.7555,0;3.1361,.5421,0;3.1207,-1.5906,0;2.4829,-1.7929,0;1.3028,-.2557,0;1.1762,-1.8956,0;.1047,-3.1663,0;-.6002,-3.2229,0;-.6568,-2.5181,0;1.4003,-2.8087,0;2.3958,-2.7131,0;1.9458,-3.2586,0;
Duplicates	ChEBI2984
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/ChEBI2984.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/ChEBI2984.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/ChEBI2984.sdf