CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI10103 (4655)

Formula C₁₅H₁₈O₃

MW 246.31

InChIKey XFVLNEYIZGZDHP-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 36

Number_Heavy_Atoms 18

Number_Rings 3

Number_Bonds 38

Rotat_Bonds 1

Unbranched_Chain 1

Chiral_Centers 5

ONatoms 3

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 0.94

logP 1.9874

PSA 46.53

MR 68.9018

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -79.99345

PM7_Total_Energy_ev -2970.11415

PM7_Electronic_Energy_ev -21083.62553

PM7_Dipole_Debye 5.52986

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.845

PM7_LUMO_Energy_ev -0.241

PM7_COSMO_Area_square_ang 260.55

PM7_COSMO_Volue_cubic_ang 306.57

PM7_Electron_Affinity_ev 0.241

PM7_Ionization_Energy_ev 9.845

PM7_Energy_Gap_ev 9.604

PM7_Global_Hardness_ev 4.802

PM7_Global_Softness_ev 0.20824656393169513

PM7_Chemical_Potential_ev -5.043

PM7_Electronigativity_ev 5.043

PM7_Back_Donation_Energy_ev -1.2005

PM7_Electrophilicity_ev 2.6480475843398583

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

SMILES C1(=C)C(=O)OC2C1CCC(=C)C3C2C(=C)C(C3)O

Canonical_SMILES O[C@H]1C[C@@H]2[C@H](C1=C)[C@H]1OC(=O)C(=C)[C@@H]1CCC2=C

InChI 1/C15H18O3/c1-7-4-5-10-8(2)15(17)18-14(10)13-9(3)12(16)6-11(7)13/h10-14,16H,1-6H2

InChI_3D 1S/C15H18O3/c1-7-4-5-10-8(2)15(17)18-14(10)13-9(3)12(16)6-11(7)13/h10-14,16H,1-6H2/t10-,11-,12-,13-,14-/m0/s1

AuxInfo 1/0/N:6,5,7,8,9,10,3,1,4,11,12,14,13,15,2,18,16,17/rA:36cCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHH/rB:s1;;;d1;d3;d4;s3;s8;;s1s9;s3s10;s4s12;s4s10;s11s13;d2;s2s15;s14;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s12;s13;s14;s15;s18;/rC:-2.0725,-1.7898,0;-2.019,-2.8023,0;.9159,-.4326,0;1.0708,-3.0611,0;-2.9114,-1.2455,0;1.6939,.1957,0;.7186,-3.997,0;;-.9097,-.4394,0;2.0965,-1.7773,0;-1.1263,-1.4261,0;1.1461,-1.4195,0;.5121,-2.2129,0;2.0502,-2.7917,0;-.4879,-2.2137,0;-2.7958,-3.4321,0;-1.0396,-3.064,0;3.0485,-2.7327,0;-3.3568,-1.4727,0;-2.8855,-.7462,0;1.6163,.6896,0;2.1604,.0159,0;.2252,-4.0785,0;1.0358,-4.3835,0;-.313,.3899,0;.3096,.3926,0;-1.4097,-.4424,0;-1.0227,.0477,0;2.2227,-1.2935,0;2.5909,-1.8522,0;-.6398,-1.3109,0;.6584,-1.3092,0;1.0116,-2.2358,0;2.1317,-3.285,0;-.2491,-2.653,0;3.3236,-3.1502,0;

Duplicates ChEBI10103;ChEBI81375

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000010000-0000010249/ChEBI10103.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000010000-0000010249/ChEBI10103.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000010000-0000010249/ChEBI10103.sdf

Formula	C₁₅H₁₈O₃
MW	246.31
InChIKey	XFVLNEYIZGZDHP-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	36
Number_Heavy_Atoms	18
Number_Rings	3
Number_Bonds	38
Rotat_Bonds	1
Unbranched_Chain	1
Chiral_Centers	5
ONatoms	3
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	0.94
logP	1.9874
PSA	46.53
MR	68.9018
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-79.99345
PM7_Total_Energy_ev	-2970.11415
PM7_Electronic_Energy_ev	-21083.62553
PM7_Dipole_Debye	5.52986
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.845
PM7_LUMO_Energy_ev	-0.241
PM7_COSMO_Area_square_ang	260.55
PM7_COSMO_Volue_cubic_ang	306.57
PM7_Electron_Affinity_ev	0.241
PM7_Ionization_Energy_ev	9.845
PM7_Energy_Gap_ev	9.604
PM7_Global_Hardness_ev	4.802
PM7_Global_Softness_ev	0.20824656393169513
PM7_Chemical_Potential_ev	-5.043
PM7_Electronigativity_ev	5.043
PM7_Back_Donation_Energy_ev	-1.2005
PM7_Electrophilicity_ev	2.6480475843398583
OPENEYE_Name	(3~{a}~{S},6~{a}~{R},8~{S},9~{a}~{R},9~{b}~{S})-8-hydroxy-3,6,9-trimethylene-3~{a},4,5,6~{a},7,8,9~{a},9~{b}-octahydroazuleno[4,5-b]furan-2-one
SMILES	C1(=C)C(=O)OC2C1CCC(=C)C3C2C(=C)C(C3)O
Canonical_SMILES	O[C@H]1C[C@@H]2[C@H](C1=C)[C@H]1OC(=O)C(=C)[C@@H]1CCC2=C
InChI	1/C15H18O3/c1-7-4-5-10-8(2)15(17)18-14(10)13-9(3)12(16)6-11(7)13/h10-14,16H,1-6H2
InChI_3D	1S/C15H18O3/c1-7-4-5-10-8(2)15(17)18-14(10)13-9(3)12(16)6-11(7)13/h10-14,16H,1-6H2/t10-,11-,12-,13-,14-/m0/s1
AuxInfo	1/0/N:6,5,7,8,9,10,3,1,4,11,12,14,13,15,2,18,16,17/rA:36cCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHH/rB:s1;;;d1;d3;d4;s3;s8;;s1s9;s3s10;s4s12;s4s10;s11s13;d2;s2s15;s14;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s12;s13;s14;s15;s18;/rC:-2.0725,-1.7898,0;-2.019,-2.8023,0;.9159,-.4326,0;1.0708,-3.0611,0;-2.9114,-1.2455,0;1.6939,.1957,0;.7186,-3.997,0;;-.9097,-.4394,0;2.0965,-1.7773,0;-1.1263,-1.4261,0;1.1461,-1.4195,0;.5121,-2.2129,0;2.0502,-2.7917,0;-.4879,-2.2137,0;-2.7958,-3.4321,0;-1.0396,-3.064,0;3.0485,-2.7327,0;-3.3568,-1.4727,0;-2.8855,-.7462,0;1.6163,.6896,0;2.1604,.0159,0;.2252,-4.0785,0;1.0358,-4.3835,0;-.313,.3899,0;.3096,.3926,0;-1.4097,-.4424,0;-1.0227,.0477,0;2.2227,-1.2935,0;2.5909,-1.8522,0;-.6398,-1.3109,0;.6584,-1.3092,0;1.0116,-2.2358,0;2.1317,-3.285,0;-.2491,-2.653,0;3.3236,-3.1502,0;
Duplicates	ChEBI10103;ChEBI81375
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000010000-0000010249/ChEBI10103.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000010000-0000010249/ChEBI10103.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000010000-0000010249/ChEBI10103.sdf