CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI181831_s0 (97231)

Formula C₁₅H₂₂O₃

MW 250.34

InChIKey JJTIUYSMVWORIT-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 40

Number_Heavy_Atoms 18

Number_Rings 3

Number_Bonds 42

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 1.7

logP 2.5795

PSA 46.53

MR 69.6278

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -145.00229

PM7_Total_Energy_ev -3026.19888

PM7_Electronic_Energy_ev -23165.8065

PM7_Dipole_Debye 5.79253

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.285

PM7_LUMO_Energy_ev 0.936

PM7_COSMO_Area_square_ang 256.42

PM7_COSMO_Volue_cubic_ang 316.29

PM7_Electron_Affinity_ev -0.936

PM7_Ionization_Energy_ev 9.285

PM7_Energy_Gap_ev 10.221

PM7_Global_Hardness_ev 5.1105

PM7_Global_Softness_ev 0.19567556990509735

PM7_Chemical_Potential_ev -4.1745

PM7_Electronigativity_ev 4.1745

PM7_Back_Donation_Energy_ev -1.277625

PM7_Electrophilicity_ev 1.704965292045788

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

SMILES C12=C(CCCC1(CCC3(C2OC(=O)C3C)O)C)C

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

InChI 1/C15H22O3/c1-9-5-4-6-14(3)7-8-15(17)10(2)13(16)18-12(15)11(9)14/h10,12,17H,4-8H2,1-3H3

InChI_3D 1S/C15H22O3/c1-9-5-4-6-14(3)7-8-15(17)10(2)13(16)18-12(15)11(9)14/h10,12,17H,4-8H2,1-3H3/t10-,12-,14-,15+/m0/s1

AuxInfo 1/0/N:13,14,15,5,4,6,7,8,2,10,1,9,3,11,12,16,18,17/rA:40cCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s2;s4;s5;;s7;s1;s3;s1s6s7;s8s9s10;s2;s10;s11;d3;s3s9;s12;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s10;s13;s13;s13;s14;s14;s14;s15;s15;s15;s18;/rC:1.7358,1.0056,0;.8679,1.5134,0;3.817,2.5999,0;0,1.0056,0;;.8679,-.4978,0;2.6038,-.4989,0;3.4748,.0022,0;2.6012,1.5124,0;4.224,1.6775,0;1.7371,0,0;3.4726,1.0054,0;.8679,2.5134,0;5.0917,2.1746,0;2.6025,.5011,0;4.3198,3.4643,0;2.814,2.4976,0;3.3714,2.0003,0;-.4922,.9178,0;-.1728,1.4748,0;-.1701,-.4702,0;-.4925,.0864,0;1.1888,-.8813,0;.5468,-.8811,0;2.925,-.8821,0;2.2825,-.882,0;3.9671,.0895,0;3.6457,-.4677,0;2.1963,1.8057,0;4.5166,1.272,0;.3679,2.5134,0;1.3679,2.5134,0;.8679,3.0134,0;4.8431,2.6085,0;5.5255,2.4232,0;5.3402,1.7408,0;2.853,.0684,0;2.3519,.9338,0;3.0352,.7517,0;3.7769,2.2928,0;

Duplicates ChEBI181831_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181750-0000181999/ChEBI181831_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181750-0000181999/ChEBI181831_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181750-0000181999/ChEBI181831_s0.sdf

Formula	C₁₅H₂₂O₃
MW	250.34
InChIKey	JJTIUYSMVWORIT-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	40
Number_Heavy_Atoms	18
Number_Rings	3
Number_Bonds	42
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	1.7
logP	2.5795
PSA	46.53
MR	69.6278
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-145.00229
PM7_Total_Energy_ev	-3026.19888
PM7_Electronic_Energy_ev	-23165.8065
PM7_Dipole_Debye	5.79253
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.285
PM7_LUMO_Energy_ev	0.936
PM7_COSMO_Area_square_ang	256.42
PM7_COSMO_Volue_cubic_ang	316.29
PM7_Electron_Affinity_ev	-0.936
PM7_Ionization_Energy_ev	9.285
PM7_Energy_Gap_ev	10.221
PM7_Global_Hardness_ev	5.1105
PM7_Global_Softness_ev	0.19567556990509735
PM7_Chemical_Potential_ev	-4.1745
PM7_Electronigativity_ev	4.1745
PM7_Back_Donation_Energy_ev	-1.277625
PM7_Electrophilicity_ev	1.704965292045788
OPENEYE_Name	(3~{R},3~{a}~{R},5~{a}~{S},9~{b}~{S})-3~{a}-hydroxy-3,5~{a},9-trimethyl-4,5,6,7,8,9~{b}-hexahydro-3~{H}-benzo[g]benzofuran-2-one
SMILES	C12=C(CCCC1(CCC3(C2OC(=O)C3C)O)C)C
Canonical_SMILES	CC1=C2[C@@H]3OC(=O)[C@@H]([C@]3(O)CC[C@@]2(CCC1)C)C
InChI	1/C15H22O3/c1-9-5-4-6-14(3)7-8-15(17)10(2)13(16)18-12(15)11(9)14/h10,12,17H,4-8H2,1-3H3
InChI_3D	1S/C15H22O3/c1-9-5-4-6-14(3)7-8-15(17)10(2)13(16)18-12(15)11(9)14/h10,12,17H,4-8H2,1-3H3/t10-,12-,14-,15+/m0/s1
AuxInfo	1/0/N:13,14,15,5,4,6,7,8,2,10,1,9,3,11,12,16,18,17/rA:40cCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s2;s4;s5;;s7;s1;s3;s1s6s7;s8s9s10;s2;s10;s11;d3;s3s9;s12;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s10;s13;s13;s13;s14;s14;s14;s15;s15;s15;s18;/rC:1.7358,1.0056,0;.8679,1.5134,0;3.817,2.5999,0;0,1.0056,0;;.8679,-.4978,0;2.6038,-.4989,0;3.4748,.0022,0;2.6012,1.5124,0;4.224,1.6775,0;1.7371,0,0;3.4726,1.0054,0;.8679,2.5134,0;5.0917,2.1746,0;2.6025,.5011,0;4.3198,3.4643,0;2.814,2.4976,0;3.3714,2.0003,0;-.4922,.9178,0;-.1728,1.4748,0;-.1701,-.4702,0;-.4925,.0864,0;1.1888,-.8813,0;.5468,-.8811,0;2.925,-.8821,0;2.2825,-.882,0;3.9671,.0895,0;3.6457,-.4677,0;2.1963,1.8057,0;4.5166,1.272,0;.3679,2.5134,0;1.3679,2.5134,0;.8679,3.0134,0;4.8431,2.6085,0;5.5255,2.4232,0;5.3402,1.7408,0;2.853,.0684,0;2.3519,.9338,0;3.0352,.7517,0;3.7769,2.2928,0;
Duplicates	ChEBI181831_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181750-0000181999/ChEBI181831_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181750-0000181999/ChEBI181831_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181750-0000181999/ChEBI181831_s0.sdf