CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI5177 (2196)

Formula C₁₅H₂₀O₂

MW 232.32

InChIKey PJPHIAMRKUNVSU-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 3

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 2.6

logP 3.3847

PSA 26.3

MR 67.954

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -73.65524

PM7_Total_Energy_ev -2702.99828

PM7_Electronic_Energy_ev -19718.78136

PM7_Dipole_Debye 4.98122

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.364

PM7_LUMO_Energy_ev -0.124

PM7_COSMO_Area_square_ang 256.25

PM7_COSMO_Volue_cubic_ang 297.88

PM7_Electron_Affinity_ev 0.124

PM7_Ionization_Energy_ev 9.364

PM7_Energy_Gap_ev 9.24

PM7_Global_Hardness_ev 4.62

PM7_Global_Softness_ev 0.21645021645021645

PM7_Chemical_Potential_ev -4.744

PM7_Electronigativity_ev 4.744

PM7_Back_Donation_Energy_ev -1.155

PM7_Electrophilicity_ev 2.435664069264069

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

SMILES C12=C(CCCC1(CCC3C2OC(=O)C3=C)C)C

Canonical_SMILES CC1=C2[C@@H]3OC(=O)C(=C)[C@@H]3CC[C@]2(CCC1)C

InChI 1/C15H20O2/c1-9-5-4-7-15(3)8-6-11-10(2)14(16)17-13(11)12(9)15/h11,13H,2,4-8H2,1,3H3

InChI_3D 1S/C15H20O2/c1-9-5-4-7-15(3)8-6-11-10(2)14(16)17-13(11)12(9)15/h11,13H,2,4-8H2,1,3H3/t11-,13+,15+/m0/s1

AuxInfo 1/0/N:14,5,15,7,6,8,9,10,2,3,12,1,11,4,13,16,17/rA:37cCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHH/rB:d1;;s3;d3;s2;s6;;s7;s8;s1;s3s8s11;s1s9s10;s2;s13;d4;s4s11;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s12;s14;s14;s14;s15;s15;s15;/rC:1.7358,1.0056,0;.8679,1.5134,0;4.224,1.6775,0;3.817,2.5999,0;5.2015,1.4663,0;0,1.0056,0;;3.4748,.0022,0;.8679,-.4978,0;2.6038,-.4989,0;2.6012,1.5124,0;3.4726,1.0054,0;1.7371,0,0;.8679,2.5134,0;.8716,.5009,0;4.3198,3.4643,0;2.814,2.4976,0;5.5372,1.8368,0;5.3544,.9903,0;-.4922,.9178,0;-.1728,1.4748,0;-.1701,-.4702,0;-.4925,.0864,0;3.9671,.0895,0;3.6457,-.4677,0;1.1888,-.8813,0;.5468,-.8811,0;2.925,-.8821,0;2.2825,-.882,0;2.1963,1.8057,0;3.0394,.7557,0;.3679,2.5134,0;1.3679,2.5134,0;.8679,3.0134,0;.6211,.0682,0;.4389,.7514,0;1.1221,.9337,0;

Duplicates ChEBI5177

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005000-0000005249/ChEBI5177.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005000-0000005249/ChEBI5177.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005000-0000005249/ChEBI5177.sdf

Formula	C₁₅H₂₀O₂
MW	232.32
InChIKey	PJPHIAMRKUNVSU-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	3
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	2.6
logP	3.3847
PSA	26.3
MR	67.954
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-73.65524
PM7_Total_Energy_ev	-2702.99828
PM7_Electronic_Energy_ev	-19718.78136
PM7_Dipole_Debye	4.98122
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.364
PM7_LUMO_Energy_ev	-0.124
PM7_COSMO_Area_square_ang	256.25
PM7_COSMO_Volue_cubic_ang	297.88
PM7_Electron_Affinity_ev	0.124
PM7_Ionization_Energy_ev	9.364
PM7_Energy_Gap_ev	9.24
PM7_Global_Hardness_ev	4.62
PM7_Global_Softness_ev	0.21645021645021645
PM7_Chemical_Potential_ev	-4.744
PM7_Electronigativity_ev	4.744
PM7_Back_Donation_Energy_ev	-1.155
PM7_Electrophilicity_ev	2.435664069264069
OPENEYE_Name	(3~{a}~{S},5~{a}~{R},9~{b}~{R})-5~{a},9-dimethyl-3-methylene-4,5,6,7,8,9~{b}-hexahydro-3~{a}~{H}-benzo[g]benzofuran-2-one
SMILES	C12=C(CCCC1(CCC3C2OC(=O)C3=C)C)C
Canonical_SMILES	CC1=C2[C@@H]3OC(=O)C(=C)[C@@H]3CC[C@]2(CCC1)C
InChI	1/C15H20O2/c1-9-5-4-7-15(3)8-6-11-10(2)14(16)17-13(11)12(9)15/h11,13H,2,4-8H2,1,3H3
InChI_3D	1S/C15H20O2/c1-9-5-4-7-15(3)8-6-11-10(2)14(16)17-13(11)12(9)15/h11,13H,2,4-8H2,1,3H3/t11-,13+,15+/m0/s1
AuxInfo	1/0/N:14,5,15,7,6,8,9,10,2,3,12,1,11,4,13,16,17/rA:37cCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHH/rB:d1;;s3;d3;s2;s6;;s7;s8;s1;s3s8s11;s1s9s10;s2;s13;d4;s4s11;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s12;s14;s14;s14;s15;s15;s15;/rC:1.7358,1.0056,0;.8679,1.5134,0;4.224,1.6775,0;3.817,2.5999,0;5.2015,1.4663,0;0,1.0056,0;;3.4748,.0022,0;.8679,-.4978,0;2.6038,-.4989,0;2.6012,1.5124,0;3.4726,1.0054,0;1.7371,0,0;.8679,2.5134,0;.8716,.5009,0;4.3198,3.4643,0;2.814,2.4976,0;5.5372,1.8368,0;5.3544,.9903,0;-.4922,.9178,0;-.1728,1.4748,0;-.1701,-.4702,0;-.4925,.0864,0;3.9671,.0895,0;3.6457,-.4677,0;1.1888,-.8813,0;.5468,-.8811,0;2.925,-.8821,0;2.2825,-.882,0;2.1963,1.8057,0;3.0394,.7557,0;.3679,2.5134,0;1.3679,2.5134,0;.8679,3.0134,0;.6211,.0682,0;.4389,.7514,0;1.1221,.9337,0;
Duplicates	ChEBI5177
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005000-0000005249/ChEBI5177.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005000-0000005249/ChEBI5177.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005000-0000005249/ChEBI5177.sdf