CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI4314 (1690)

Formula C₁₅H₂₀O₃

MW 248.32

InChIKey HPJYKMSFRBJOSW-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 38

Number_Heavy_Atoms 18

Number_Rings 3

Number_Bonds 40

Rotat_Bonds 0

Unbranched_Chain 1

Chiral_Centers 5

ONatoms 3

HB_Donor 0

HB_Acceptor 2

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 2.04

logP 2.4995

PSA 43.37

MR 68.628

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -110.06957

PM7_Total_Energy_ev -2998.04274

PM7_Electronic_Energy_ev -22388.99939

PM7_Dipole_Debye 7.68344

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.806

PM7_LUMO_Energy_ev -0.169

PM7_COSMO_Area_square_ang 252.55

PM7_COSMO_Volue_cubic_ang 308.52

PM7_Electron_Affinity_ev 0.169

PM7_Ionization_Energy_ev 9.806

PM7_Energy_Gap_ev 9.637

PM7_Global_Hardness_ev 4.8185

PM7_Global_Softness_ev 0.20753346477119436

PM7_Chemical_Potential_ev -4.9875

PM7_Electronigativity_ev 4.9875

PM7_Back_Donation_Energy_ev -1.204625

PM7_Electrophilicity_ev 2.581213681643665

OPENEYE_Name (3~{a}~{S},6~{S},6~{a}~{S},9~{a}~{R},9~{b}~{R})-6,9~{a}-dimethyl-3-methylene-3~{a},4,5,6,6~{a},7,8,9~{b}-octahydroazuleno[8,7-b]furan-2,9-dione

SMILES C1(=C)C(=O)OC2C1CCC(C3C2(C(=O)CC3)C)C

Canonical_SMILES C[C@H]1CC[C@@H]2[C@H]([C@]3([C@H]1CCC3=O)C)OC(=O)C2=C

InChI 1/C15H20O3/c1-8-4-5-10-9(2)14(17)18-13(10)15(3)11(8)6-7-12(15)16/h8,10-11,13H,2,4-7H2,1,3H3

InChI_3D 1S/C15H20O3/c1-8-4-5-10-9(2)14(17)18-13(10)15(3)11(8)6-7-12(15)16/h8,10-11,13H,2,4-7H2,1,3H3/t8-,10-,11-,13+,15-/m0/s1

AuxInfo 1/0/N:14,4,15,8,7,6,5,11,1,9,10,3,12,2,13,17,16,18/rA:38cCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHHHH/rB:s1;;d1;s3;s5;;s7;s1s7;s6;s8s10;s9;s3s10s12;s11;s13;d2;d3;s2s12;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s10;s11;s12;s14;s14;s14;s15;s15;s15;/rC:-2.0725,-1.7898,0;-2.019,-2.8023,0;1.0708,-3.0611,0;-2.9114,-1.2455,0;2.0502,-2.7917,0;2.0965,-1.7773,0;-.9097,-.4394,0;;-1.1263,-1.4261,0;1.1461,-1.4195,0;.9159,-.4326,0;-.4879,-2.2137,0;.5121,-2.2129,0;1.294,1.2761,0;-.3173,-3.7539,0;-2.7958,-3.4321,0;.7186,-3.997,0;-1.0396,-3.064,0;-2.8855,-.7462,0;-3.3568,-1.4727,0;2.5493,-2.7622,0;2.1317,-3.285,0;2.2227,-1.2935,0;2.5909,-1.8522,0;-1.4097,-.4424,0;-1.0227,.0477,0;-.313,.3899,0;.3096,.3926,0;-.6398,-1.3109,0;.6584,-1.3092,0;1.4159,-.4298,0;-.9872,-2.2401,0;.8058,1.3841,0;1.7822,1.168,0;1.4021,1.7642,0;.123,-3.9908,0;-.7576,-3.5169,0;-.5543,-4.1941,0;

Duplicates ChEBI4314

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/ChEBI4314.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/ChEBI4314.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/ChEBI4314.sdf

Formula	C₁₅H₂₀O₃
MW	248.32
InChIKey	HPJYKMSFRBJOSW-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	38
Number_Heavy_Atoms	18
Number_Rings	3
Number_Bonds	40
Rotat_Bonds	0
Unbranched_Chain	1
Chiral_Centers	5
ONatoms	3
HB_Donor	0
HB_Acceptor	2
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	2.04
logP	2.4995
PSA	43.37
MR	68.628
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-110.06957
PM7_Total_Energy_ev	-2998.04274
PM7_Electronic_Energy_ev	-22388.99939
PM7_Dipole_Debye	7.68344
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.806
PM7_LUMO_Energy_ev	-0.169
PM7_COSMO_Area_square_ang	252.55
PM7_COSMO_Volue_cubic_ang	308.52
PM7_Electron_Affinity_ev	0.169
PM7_Ionization_Energy_ev	9.806
PM7_Energy_Gap_ev	9.637
PM7_Global_Hardness_ev	4.8185
PM7_Global_Softness_ev	0.20753346477119436
PM7_Chemical_Potential_ev	-4.9875
PM7_Electronigativity_ev	4.9875
PM7_Back_Donation_Energy_ev	-1.204625
PM7_Electrophilicity_ev	2.581213681643665
OPENEYE_Name	(3~{a}~{S},6~{S},6~{a}~{S},9~{a}~{R},9~{b}~{R})-6,9~{a}-dimethyl-3-methylene-3~{a},4,5,6,6~{a},7,8,9~{b}-octahydroazuleno[8,7-b]furan-2,9-dione
SMILES	C1(=C)C(=O)OC2C1CCC(C3C2(C(=O)CC3)C)C
Canonical_SMILES	C[C@H]1CC[C@@H]2[C@H]([C@]3([C@H]1CCC3=O)C)OC(=O)C2=C
InChI	1/C15H20O3/c1-8-4-5-10-9(2)14(17)18-13(10)15(3)11(8)6-7-12(15)16/h8,10-11,13H,2,4-7H2,1,3H3
InChI_3D	1S/C15H20O3/c1-8-4-5-10-9(2)14(17)18-13(10)15(3)11(8)6-7-12(15)16/h8,10-11,13H,2,4-7H2,1,3H3/t8-,10-,11-,13+,15-/m0/s1
AuxInfo	1/0/N:14,4,15,8,7,6,5,11,1,9,10,3,12,2,13,17,16,18/rA:38cCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHHHH/rB:s1;;d1;s3;s5;;s7;s1s7;s6;s8s10;s9;s3s10s12;s11;s13;d2;d3;s2s12;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s10;s11;s12;s14;s14;s14;s15;s15;s15;/rC:-2.0725,-1.7898,0;-2.019,-2.8023,0;1.0708,-3.0611,0;-2.9114,-1.2455,0;2.0502,-2.7917,0;2.0965,-1.7773,0;-.9097,-.4394,0;;-1.1263,-1.4261,0;1.1461,-1.4195,0;.9159,-.4326,0;-.4879,-2.2137,0;.5121,-2.2129,0;1.294,1.2761,0;-.3173,-3.7539,0;-2.7958,-3.4321,0;.7186,-3.997,0;-1.0396,-3.064,0;-2.8855,-.7462,0;-3.3568,-1.4727,0;2.5493,-2.7622,0;2.1317,-3.285,0;2.2227,-1.2935,0;2.5909,-1.8522,0;-1.4097,-.4424,0;-1.0227,.0477,0;-.313,.3899,0;.3096,.3926,0;-.6398,-1.3109,0;.6584,-1.3092,0;1.4159,-.4298,0;-.9872,-2.2401,0;.8058,1.3841,0;1.7822,1.168,0;1.4021,1.7642,0;.123,-3.9908,0;-.7576,-3.5169,0;-.5543,-4.1941,0;
Duplicates	ChEBI4314
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/ChEBI4314.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/ChEBI4314.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/ChEBI4314.sdf