CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI8606 (3860)

Formula C₁₅H₂₀O₃

MW 248.32

InChIKey CLYBLORMANTURF-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 1

Unbranched_Chain 1

Chiral_Centers 4

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 0.74

logP 2.3555

PSA 46.53

MR 69.4138

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -119.1075

PM7_Total_Energy_ev -2998.47693

PM7_Electronic_Energy_ev -21594.05062

PM7_Dipole_Debye 6.23362

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.379

PM7_LUMO_Energy_ev -0.175

PM7_COSMO_Area_square_ang 264.71

PM7_COSMO_Volue_cubic_ang 310.9

PM7_Electron_Affinity_ev 0.175

PM7_Ionization_Energy_ev 9.379

PM7_Energy_Gap_ev 9.204

PM7_Global_Hardness_ev 4.602

PM7_Global_Softness_ev 0.21729682746631898

PM7_Chemical_Potential_ev -4.777

PM7_Electronigativity_ev 4.777

PM7_Back_Donation_Energy_ev -1.1505

PM7_Electrophilicity_ev 2.479327357670578

OPENEYE_Name (3~{a}~{R},8~{R},8~{a}~{R},9~{a}~{R})-8-hydroxy-5,8-dimethyl-1-methylene-4,6,7,8~{a},9,9~{a}-hexahydro-3~{a}~{H}-azuleno[6,5-b]furan-2-one

SMILES C12=C(CC3C(C(=C)C(=O)O3)CC1C(CC2)(C)O)C

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

InChI 1/C15H20O3/c1-8-6-13-11(9(2)14(16)18-13)7-12-10(8)4-5-15(12,3)17/h11-13,17H,2,4-7H2,1,3H3

InChI_3D 1S/C15H20O3/c1-8-6-13-11(9(2)14(16)18-13)7-12-10(8)4-5-15(12,3)17/h11-13,17H,2,4-7H2,1,3H3/t11-,12-,13-,15-/m1/s1

AuxInfo 1/0/N:14,5,15,6,8,7,9,2,3,1,11,10,12,4,13,16,18,17/rA:38cCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHHHH/rB:d1;;s3;d3;s1;s2;s6;;s1s9;s3s9;s7s11;s8s10;s2;s13;d4;s4s12;s13;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s11;s12;s14;s14;s14;s15;s15;s15;s18;/rC:3.6524,.8536,0;3.0214,1.6323,0;.7623,-.6595,0;;.6774,-1.6559,0;4.6557,.9542,0;2.0214,1.631,0;5.0616,.0312,0;2.5347,-.5681,0;3.438,-.1317,0;1.6252,-.1385,0;1.3962,.8431,0;4.3089,-.6401,0;3.4512,2.5352,0;5.6038,-1.8173,0;-.9739,-.2271,0;.3919,.9288,0;3.7173,-1.4463,0;1.0876,-1.9418,0;.2247,-1.8682,0;4.5541,1.4438,0;5.1319,1.1065,0;1.5705,1.847,0;2.1318,2.1186,0;5.4958,.2792,0;5.3536,-.3747,0;2.8477,-.958,0;2.2251,-.9607,0;3.0453,.1778,0;2.0142,.1756,0;1.069,.465,0;2.9997,2.7501,0;3.9026,2.3203,0;3.6661,2.9867,0;5.9401,-1.4473,0;5.2675,-2.1872,0;5.9738,-2.1536,0;3.9184,-1.904,0;

Duplicates ChEBI8606

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/ChEBI8606.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/ChEBI8606.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/ChEBI8606.sdf

Formula	C₁₅H₂₀O₃
MW	248.32
InChIKey	CLYBLORMANTURF-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	1
Unbranched_Chain	1
Chiral_Centers	4
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	0.74
logP	2.3555
PSA	46.53
MR	69.4138
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-119.1075
PM7_Total_Energy_ev	-2998.47693
PM7_Electronic_Energy_ev	-21594.05062
PM7_Dipole_Debye	6.23362
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.379
PM7_LUMO_Energy_ev	-0.175
PM7_COSMO_Area_square_ang	264.71
PM7_COSMO_Volue_cubic_ang	310.9
PM7_Electron_Affinity_ev	0.175
PM7_Ionization_Energy_ev	9.379
PM7_Energy_Gap_ev	9.204
PM7_Global_Hardness_ev	4.602
PM7_Global_Softness_ev	0.21729682746631898
PM7_Chemical_Potential_ev	-4.777
PM7_Electronigativity_ev	4.777
PM7_Back_Donation_Energy_ev	-1.1505
PM7_Electrophilicity_ev	2.479327357670578
OPENEYE_Name	(3~{a}~{R},8~{R},8~{a}~{R},9~{a}~{R})-8-hydroxy-5,8-dimethyl-1-methylene-4,6,7,8~{a},9,9~{a}-hexahydro-3~{a}~{H}-azuleno[6,5-b]furan-2-one
SMILES	C12=C(CC3C(C(=C)C(=O)O3)CC1C(CC2)(C)O)C
Canonical_SMILES	O=C1O[C@H]2[C@@H](C1=C)C[C@@H]1C(=C(C2)C)CC[C@@]1(C)O
InChI	1/C15H20O3/c1-8-6-13-11(9(2)14(16)18-13)7-12-10(8)4-5-15(12,3)17/h11-13,17H,2,4-7H2,1,3H3
InChI_3D	1S/C15H20O3/c1-8-6-13-11(9(2)14(16)18-13)7-12-10(8)4-5-15(12,3)17/h11-13,17H,2,4-7H2,1,3H3/t11-,12-,13-,15-/m1/s1
AuxInfo	1/0/N:14,5,15,6,8,7,9,2,3,1,11,10,12,4,13,16,18,17/rA:38cCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHHHH/rB:d1;;s3;d3;s1;s2;s6;;s1s9;s3s9;s7s11;s8s10;s2;s13;d4;s4s12;s13;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s11;s12;s14;s14;s14;s15;s15;s15;s18;/rC:3.6524,.8536,0;3.0214,1.6323,0;.7623,-.6595,0;;.6774,-1.6559,0;4.6557,.9542,0;2.0214,1.631,0;5.0616,.0312,0;2.5347,-.5681,0;3.438,-.1317,0;1.6252,-.1385,0;1.3962,.8431,0;4.3089,-.6401,0;3.4512,2.5352,0;5.6038,-1.8173,0;-.9739,-.2271,0;.3919,.9288,0;3.7173,-1.4463,0;1.0876,-1.9418,0;.2247,-1.8682,0;4.5541,1.4438,0;5.1319,1.1065,0;1.5705,1.847,0;2.1318,2.1186,0;5.4958,.2792,0;5.3536,-.3747,0;2.8477,-.958,0;2.2251,-.9607,0;3.0453,.1778,0;2.0142,.1756,0;1.069,.465,0;2.9997,2.7501,0;3.9026,2.3203,0;3.6661,2.9867,0;5.9401,-1.4473,0;5.2675,-2.1872,0;5.9738,-2.1536,0;3.9184,-1.904,0;
Duplicates	ChEBI8606
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/ChEBI8606.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/ChEBI8606.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/ChEBI8606.sdf