CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI182858_s0 (97795)

Formula C₁₅H₂₂O₃

MW 250.34

InChIKey DGIMMEWTLSCNGO-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 6

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 1.34

logP 2.2913

PSA 46.53

MR 69.5898

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -139.61828

PM7_Total_Energy_ev -3025.97767

PM7_Electronic_Energy_ev -23034.51973

PM7_Dipole_Debye 3.76924

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.398

PM7_LUMO_Energy_ev 1.083

PM7_COSMO_Area_square_ang 261.24

PM7_COSMO_Volue_cubic_ang 313.87

PM7_Electron_Affinity_ev -1.083

PM7_Ionization_Energy_ev 9.398

PM7_Energy_Gap_ev 10.481

PM7_Global_Hardness_ev 5.2405

PM7_Global_Softness_ev 0.19082148649937983

PM7_Chemical_Potential_ev -4.1575

PM7_Electronigativity_ev 4.1575

PM7_Back_Donation_Energy_ev -1.310125

PM7_Electrophilicity_ev 1.6491562112393856

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

SMILES C1=C(C2C3C(CCC2(C(C1)O)C)C(C(=O)O3)C)C

Canonical_SMILES CC1=CC[C@@H]([C@@]2([C@H]1[C@@H]1OC(=O)[C@@H]([C@@H]1CC2)C)C)O

InChI 1/C15H22O3/c1-8-4-5-11(16)15(3)7-6-10-9(2)14(17)18-13(10)12(8)15/h4,9-13,16H,5-7H2,1-3H3

InChI_3D 1S/C15H22O3/c1-8-4-5-11(16)15(3)7-6-10-9(2)14(17)18-13(10)12(8)15/h4,9-13,16H,5-7H2,1-3H3/t9-,10+,11+,12-,13-,15-/m1/s1

AuxInfo 1/0/N:13,14,15,1,4,5,6,2,8,9,11,7,10,3,12,18,16,17/rA:40cCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;;s5;s2;s3;s5s8;s7s9;s4;s6s7s11;s2;s8;s12;d3;s3s10;s11;s1;s4;s4;s5;s5;s6;s6;s7;s8;s9;s10;s11;s13;s13;s13;s14;s14;s14;s15;s15;s15;s18;/rC:0,1.0056,0;.8679,1.5134,0;3.817,2.5999,0;;3.4748,.0022,0;2.6038,-.4989,0;1.7358,1.0056,0;4.224,1.6775,0;3.4726,1.0054,0;2.6012,1.5124,0;.8679,-.4978,0;1.7371,0,0;.8679,2.5134,0;5.0917,2.1746,0;.8716,.5009,0;4.3198,3.4643,0;2.814,2.4976,0;-.256,-1.8392,0;-.4337,1.2543,0;-.1701,-.4702,0;-.4925,.0864,0;3.9671,.0895,0;3.6457,-.4677,0;2.925,-.8821,0;2.2825,-.882,0;2.1697,.7572,0;4.5166,1.272,0;3.0394,.7556,0;2.1963,1.8057,0;1.1888,-.8813,0;.3679,2.5134,0;1.3679,2.5134,0;.8679,3.0134,0;4.8431,2.6085,0;5.3402,1.7408,0;5.5255,2.4232,0;1.1221,.9337,0;.6211,.0682,0;.4389,.7514,0;-.0846,-2.3089,0;

Duplicates ChEBI182858_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182750-0000182999/ChEBI182858_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182750-0000182999/ChEBI182858_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182750-0000182999/ChEBI182858_s0.sdf

Formula	C₁₅H₂₂O₃
MW	250.34
InChIKey	DGIMMEWTLSCNGO-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	6
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	1.34
logP	2.2913
PSA	46.53
MR	69.5898
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-139.61828
PM7_Total_Energy_ev	-3025.97767
PM7_Electronic_Energy_ev	-23034.51973
PM7_Dipole_Debye	3.76924
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.398
PM7_LUMO_Energy_ev	1.083
PM7_COSMO_Area_square_ang	261.24
PM7_COSMO_Volue_cubic_ang	313.87
PM7_Electron_Affinity_ev	-1.083
PM7_Ionization_Energy_ev	9.398
PM7_Energy_Gap_ev	10.481
PM7_Global_Hardness_ev	5.2405
PM7_Global_Softness_ev	0.19082148649937983
PM7_Chemical_Potential_ev	-4.1575
PM7_Electronigativity_ev	4.1575
PM7_Back_Donation_Energy_ev	-1.310125
PM7_Electrophilicity_ev	1.6491562112393856
OPENEYE_Name	(3~{R},3~{a}~{S},5~{a}~{S},6~{S},9~{a}~{S},9~{b}~{R})-6-hydroxy-3,5~{a},9-trimethyl-3,3~{a},4,5,6,7,9~{a},9~{b}-octahydrobenzo[g]benzofuran-2-one
SMILES	C1=C(C2C3C(CCC2(C(C1)O)C)C(C(=O)O3)C)C
Canonical_SMILES	CC1=CC[C@@H]([C@@]2([C@H]1[C@@H]1OC(=O)[C@@H]([C@@H]1CC2)C)C)O
InChI	1/C15H22O3/c1-8-4-5-11(16)15(3)7-6-10-9(2)14(17)18-13(10)12(8)15/h4,9-13,16H,5-7H2,1-3H3
InChI_3D	1S/C15H22O3/c1-8-4-5-11(16)15(3)7-6-10-9(2)14(17)18-13(10)12(8)15/h4,9-13,16H,5-7H2,1-3H3/t9-,10+,11+,12-,13-,15-/m1/s1
AuxInfo	1/0/N:13,14,15,1,4,5,6,2,8,9,11,7,10,3,12,18,16,17/rA:40cCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;;s5;s2;s3;s5s8;s7s9;s4;s6s7s11;s2;s8;s12;d3;s3s10;s11;s1;s4;s4;s5;s5;s6;s6;s7;s8;s9;s10;s11;s13;s13;s13;s14;s14;s14;s15;s15;s15;s18;/rC:0,1.0056,0;.8679,1.5134,0;3.817,2.5999,0;;3.4748,.0022,0;2.6038,-.4989,0;1.7358,1.0056,0;4.224,1.6775,0;3.4726,1.0054,0;2.6012,1.5124,0;.8679,-.4978,0;1.7371,0,0;.8679,2.5134,0;5.0917,2.1746,0;.8716,.5009,0;4.3198,3.4643,0;2.814,2.4976,0;-.256,-1.8392,0;-.4337,1.2543,0;-.1701,-.4702,0;-.4925,.0864,0;3.9671,.0895,0;3.6457,-.4677,0;2.925,-.8821,0;2.2825,-.882,0;2.1697,.7572,0;4.5166,1.272,0;3.0394,.7556,0;2.1963,1.8057,0;1.1888,-.8813,0;.3679,2.5134,0;1.3679,2.5134,0;.8679,3.0134,0;4.8431,2.6085,0;5.3402,1.7408,0;5.5255,2.4232,0;1.1221,.9337,0;.6211,.0682,0;.4389,.7514,0;-.0846,-2.3089,0;
Duplicates	ChEBI182858_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182750-0000182999/ChEBI182858_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182750-0000182999/ChEBI182858_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182750-0000182999/ChEBI182858_s0.sdf