CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI4817 (1983)

Formula C₁₅H₂₀O₂

MW 232.32

InChIKey OAPAQBTVYKCGMG-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 37

Number_Heavy_Atoms 17

Number_Rings 3

Number_Bonds 39

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 2.8

logP 3.2406

PSA 26.3

MR 67.954

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -72.93359

PM7_Total_Energy_ev -2702.97914

PM7_Electronic_Energy_ev -19521.91492

PM7_Dipole_Debye 5.74721

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.828

PM7_LUMO_Energy_ev -0.162

PM7_COSMO_Area_square_ang 256.59

PM7_COSMO_Volue_cubic_ang 297.7

PM7_Electron_Affinity_ev 0.162

PM7_Ionization_Energy_ev 9.828

PM7_Energy_Gap_ev 9.666

PM7_Global_Hardness_ev 4.833

PM7_Global_Softness_ev 0.2069108214359611

PM7_Chemical_Potential_ev -4.995

PM7_Electronigativity_ev 4.995

PM7_Back_Donation_Energy_ev -1.20825

PM7_Electrophilicity_ev 2.5812150837988828

OPENEYE_Name (3~{a}~{S},4~{a}~{R},5~{S},9~{a}~{S})-4~{a},5-dimethyl-3-methylene-4,5,6,7,8,9~{a}-hexahydro-3~{a}~{H}-benzo[f]benzofuran-2-one

SMILES C1=C2CCCC(C2(CC3C1OC(=O)C3=C)C)C

Canonical_SMILES O=C1O[C@@H]2[C@H](C1=C)C[C@]1(C(=C2)CCC[C@@H]1C)C

InChI 1/C15H20O2/c1-9-5-4-6-11-7-13-12(8-15(9,11)3)10(2)14(16)17-13/h7,9,12-13H,2,4-6,8H2,1,3H3

InChI_3D 1S/C15H20O2/c1-9-5-4-6-11-7-13-12(8-15(9,11)3)10(2)14(16)17-13/h7,9,12-13H,2,4-6,8H2,1,3H3/t9-,12-,13-,15+/m0/s1

AuxInfo 1/0/N:14,5,15,7,8,6,1,9,12,3,2,11,10,4,13,16,17/rA:37cCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHH/rB:d1;;s3;d3;s2;s6;s7;;s1;s3s9s10;s8;s2s9s12;s12;s13;d4;s4s10;s1;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s11;s12;s14;s14;s14;s15;s15;s15;/rC:2.6189,1.5014,0;1.7499,1.0008,0;4.4389,-.3208,0;5.0282,.4889,0;4.7472,-1.2721,0;.8772,1.5129,0;.0051,1.0096,0;;2.6071,-.5099,0;3.4876,.9907,0;3.4868,-.0107,0;.8671,-.5065,0;1.744,-.0048,0;1.5066,-1.2753,0;.8804,.4994,0;6.0282,.4882,0;4.4402,1.2993,0;2.6211,2.0014,0;5.2362,-1.3764,0;4.4123,-1.6434,0;.5568,1.8967,0;1.2004,1.8944,0;-.4876,.9245,0;-.1651,1.4798,0;-.1734,-.469,0;-.492,.0893,0;2.9258,-.8951,0;2.2833,-.8909,0;3.542,1.4877,0;3.0548,.2411,0;.5439,-.888,0;1.891,-.9556,0;1.1222,-1.595,0;1.8263,-1.6597,0;.6283,.0677,0;1.1326,.9312,0;.4486,.7516,0;

Duplicates ChEBI4817

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/ChEBI4817.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/ChEBI4817.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/ChEBI4817.sdf

Formula	C₁₅H₂₀O₂
MW	232.32
InChIKey	OAPAQBTVYKCGMG-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	37
Number_Heavy_Atoms	17
Number_Rings	3
Number_Bonds	39
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	2.8
logP	3.2406
PSA	26.3
MR	67.954
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-72.93359
PM7_Total_Energy_ev	-2702.97914
PM7_Electronic_Energy_ev	-19521.91492
PM7_Dipole_Debye	5.74721
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.828
PM7_LUMO_Energy_ev	-0.162
PM7_COSMO_Area_square_ang	256.59
PM7_COSMO_Volue_cubic_ang	297.7
PM7_Electron_Affinity_ev	0.162
PM7_Ionization_Energy_ev	9.828
PM7_Energy_Gap_ev	9.666
PM7_Global_Hardness_ev	4.833
PM7_Global_Softness_ev	0.2069108214359611
PM7_Chemical_Potential_ev	-4.995
PM7_Electronigativity_ev	4.995
PM7_Back_Donation_Energy_ev	-1.20825
PM7_Electrophilicity_ev	2.5812150837988828
OPENEYE_Name	(3~{a}~{S},4~{a}~{R},5~{S},9~{a}~{S})-4~{a},5-dimethyl-3-methylene-4,5,6,7,8,9~{a}-hexahydro-3~{a}~{H}-benzo[f]benzofuran-2-one
SMILES	C1=C2CCCC(C2(CC3C1OC(=O)C3=C)C)C
Canonical_SMILES	O=C1O[C@@H]2[C@H](C1=C)C[C@]1(C(=C2)CCC[C@@H]1C)C
InChI	1/C15H20O2/c1-9-5-4-6-11-7-13-12(8-15(9,11)3)10(2)14(16)17-13/h7,9,12-13H,2,4-6,8H2,1,3H3
InChI_3D	1S/C15H20O2/c1-9-5-4-6-11-7-13-12(8-15(9,11)3)10(2)14(16)17-13/h7,9,12-13H,2,4-6,8H2,1,3H3/t9-,12-,13-,15+/m0/s1
AuxInfo	1/0/N:14,5,15,7,8,6,1,9,12,3,2,11,10,4,13,16,17/rA:37cCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHH/rB:d1;;s3;d3;s2;s6;s7;;s1;s3s9s10;s8;s2s9s12;s12;s13;d4;s4s10;s1;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s11;s12;s14;s14;s14;s15;s15;s15;/rC:2.6189,1.5014,0;1.7499,1.0008,0;4.4389,-.3208,0;5.0282,.4889,0;4.7472,-1.2721,0;.8772,1.5129,0;.0051,1.0096,0;;2.6071,-.5099,0;3.4876,.9907,0;3.4868,-.0107,0;.8671,-.5065,0;1.744,-.0048,0;1.5066,-1.2753,0;.8804,.4994,0;6.0282,.4882,0;4.4402,1.2993,0;2.6211,2.0014,0;5.2362,-1.3764,0;4.4123,-1.6434,0;.5568,1.8967,0;1.2004,1.8944,0;-.4876,.9245,0;-.1651,1.4798,0;-.1734,-.469,0;-.492,.0893,0;2.9258,-.8951,0;2.2833,-.8909,0;3.542,1.4877,0;3.0548,.2411,0;.5439,-.888,0;1.891,-.9556,0;1.1222,-1.595,0;1.8263,-1.6597,0;.6283,.0677,0;1.1326,.9312,0;.4486,.7516,0;
Duplicates	ChEBI4817
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/ChEBI4817.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/ChEBI4817.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/ChEBI4817.sdf