CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI10364 (4720)

Formula C₁₅H₂₀O₂

MW 232.32

InChIKey XUYAKPXYKQEFPD-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 2.95

logP 3.2406

PSA 26.3

MR 67.954

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -63.42465

PM7_Total_Energy_ev -2702.55404

PM7_Electronic_Energy_ev -19699.1408

PM7_Dipole_Debye 5.65051

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.694

PM7_LUMO_Energy_ev -0.152

PM7_COSMO_Area_square_ang 254.48

PM7_COSMO_Volue_cubic_ang 300.14

PM7_Electron_Affinity_ev 0.152

PM7_Ionization_Energy_ev 9.694

PM7_Energy_Gap_ev 9.542

PM7_Global_Hardness_ev 4.771

PM7_Global_Softness_ev 0.2095996646405366

PM7_Chemical_Potential_ev -4.923

PM7_Electronigativity_ev 4.923

PM7_Back_Donation_Energy_ev -1.19275

PM7_Electrophilicity_ev 2.5399212953259274

OPENEYE_Name (3~{a}~{S},5~{a}~{R},9~{a}~{S},9~{b}~{S})-5~{a}-methyl-3,9-dimethylene-3~{a},4,5,6,7,8,9~{a},9~{b}-octahydrobenzo[g]benzofuran-2-one

SMILES C1(=C)C(=O)OC2C1CCC3(C2C(=C)CCC3)C

Canonical_SMILES C=C1CCC[C@]2([C@H]1[C@H]1OC(=O)C(=C)[C@@H]1CC2)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,1-2,4-8H2,3H3

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,1-2,4-8H2,3H3/t11-,12+,13-,15+/m0/s1

AuxInfo 1/0/N:5,4,15,7,6,8,9,10,3,1,11,12,13,2,14,16,17/rA:37cCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHH/rB:s1;;d1;d3;s3;s6;;s7;s8;s1s8;s3;s11s12;s9s10s12;s14;d2;s2s13;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s12;s13;s15;s15;s15;/rC:4.224,1.6775,0;3.817,2.5999,0;.8679,1.5134,0;5.2015,1.4663,0;.8679,3.2634,0;0,1.0056,0;;3.4748,.0022,0;.8679,-.4978,0;2.6038,-.4989,0;3.4726,1.0054,0;1.7358,1.0056,0;2.6012,1.5124,0;1.7371,0,0;2.6025,.5011,0;4.3198,3.4643,0;2.814,2.4976,0;5.5372,1.8368,0;5.3544,.9903,0;.4349,3.5134,0;1.3009,3.5134,0;-.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;3.9293,.8018,0;1.3022,.7566,0;2.1963,1.8057,0;2.3519,.9338,0;2.853,.0684,0;3.0352,.7517,0;

Duplicates ChEBI10364

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000010250-0000010499/ChEBI10364.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000010250-0000010499/ChEBI10364.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000010250-0000010499/ChEBI10364.sdf

Formula	C₁₅H₂₀O₂
MW	232.32
InChIKey	XUYAKPXYKQEFPD-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	2.95
logP	3.2406
PSA	26.3
MR	67.954
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-63.42465
PM7_Total_Energy_ev	-2702.55404
PM7_Electronic_Energy_ev	-19699.1408
PM7_Dipole_Debye	5.65051
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.694
PM7_LUMO_Energy_ev	-0.152
PM7_COSMO_Area_square_ang	254.48
PM7_COSMO_Volue_cubic_ang	300.14
PM7_Electron_Affinity_ev	0.152
PM7_Ionization_Energy_ev	9.694
PM7_Energy_Gap_ev	9.542
PM7_Global_Hardness_ev	4.771
PM7_Global_Softness_ev	0.2095996646405366
PM7_Chemical_Potential_ev	-4.923
PM7_Electronigativity_ev	4.923
PM7_Back_Donation_Energy_ev	-1.19275
PM7_Electrophilicity_ev	2.5399212953259274
OPENEYE_Name	(3~{a}~{S},5~{a}~{R},9~{a}~{S},9~{b}~{S})-5~{a}-methyl-3,9-dimethylene-3~{a},4,5,6,7,8,9~{a},9~{b}-octahydrobenzo[g]benzofuran-2-one
SMILES	C1(=C)C(=O)OC2C1CCC3(C2C(=C)CCC3)C
Canonical_SMILES	C=C1CCC[C@]2([C@H]1[C@H]1OC(=O)C(=C)[C@@H]1CC2)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,1-2,4-8H2,3H3
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,1-2,4-8H2,3H3/t11-,12+,13-,15+/m0/s1
AuxInfo	1/0/N:5,4,15,7,6,8,9,10,3,1,11,12,13,2,14,16,17/rA:37cCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHH/rB:s1;;d1;d3;s3;s6;;s7;s8;s1s8;s3;s11s12;s9s10s12;s14;d2;s2s13;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s12;s13;s15;s15;s15;/rC:4.224,1.6775,0;3.817,2.5999,0;.8679,1.5134,0;5.2015,1.4663,0;.8679,3.2634,0;0,1.0056,0;;3.4748,.0022,0;.8679,-.4978,0;2.6038,-.4989,0;3.4726,1.0054,0;1.7358,1.0056,0;2.6012,1.5124,0;1.7371,0,0;2.6025,.5011,0;4.3198,3.4643,0;2.814,2.4976,0;5.5372,1.8368,0;5.3544,.9903,0;.4349,3.5134,0;1.3009,3.5134,0;-.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;3.9293,.8018,0;1.3022,.7566,0;2.1963,1.8057,0;2.3519,.9338,0;2.853,.0684,0;3.0352,.7517,0;
Duplicates	ChEBI10364
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000010250-0000010499/ChEBI10364.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000010250-0000010499/ChEBI10364.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000010250-0000010499/ChEBI10364.sdf