CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI9023 (4055)

Formula C₁₅H₂₀O₃

MW 248.32

InChIKey PLSSEPIRACGCBO-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 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 1.24

logP 2.2114

PSA 46.53

MR 69.1158

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -106.85768

PM7_Total_Energy_ev -2997.92679

PM7_Electronic_Energy_ev -21894.47069

PM7_Dipole_Debye 3.77938

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.466

PM7_LUMO_Energy_ev -0.217

PM7_COSMO_Area_square_ang 262.58

PM7_COSMO_Volue_cubic_ang 309.74

PM7_Electron_Affinity_ev 0.217

PM7_Ionization_Energy_ev 9.466

PM7_Energy_Gap_ev 9.249

PM7_Global_Hardness_ev 4.6245

PM7_Global_Softness_ev 0.21623959346956428

PM7_Chemical_Potential_ev -4.8415

PM7_Electronigativity_ev 4.8415

PM7_Back_Donation_Energy_ev -1.156125

PM7_Electrophilicity_ev 2.534341253108444

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

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

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

InChI 1/C15H20O3/c1-8-4-5-11(16)15(3)7-6-10-9(2)14(17)18-13(10)12(8)15/h4,10-13,16H,2,5-7H2,1,3H3

InChI_3D 1S/C15H20O3/c1-8-4-5-11(16)15(3)7-6-10-9(2)14(17)18-13(10)12(8)15/h4,10-13,16H,2,5-7H2,1,3H3/t10-,11+,12+,13-,15-/m0/s1

AuxInfo 1/0/N:14,5,15,1,6,7,8,2,3,10,12,9,11,4,13,18,16,17/rA:38cCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHHHH/rB:d1;;s3;d3;s1;;s7;s2;s3s7;s9s10;s6;s8s9s12;s2;s13;d4;s4s11;s12;s1;s5;s5;s6;s6;s7;s7;s8;s8;s9;s10;s11;s12;s14;s14;s14;s15;s15;s15;s18;/rC:0,1.0056,0;.8679,1.5134,0;4.224,1.6775,0;3.817,2.5999,0;5.2015,1.4663,0;;3.4748,.0022,0;2.6038,-.4989,0;1.7358,1.0056,0;3.4726,1.0054,0;2.6012,1.5124,0;.8679,-.4978,0;1.7371,0,0;.8679,2.5134,0;.8716,.5009,0;4.3198,3.4643,0;2.814,2.4976,0;-.256,-1.8392,0;-.4337,1.2543,0;5.5372,1.8368,0;5.3544,.9903,0;-.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;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;.6211,.0682,0;1.1221,.9337,0;.4389,.7514,0;-.0846,-2.3089,0;

Duplicates ChEBI9023

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/ChEBI9023.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/ChEBI9023.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/ChEBI9023.sdf

Formula	C₁₅H₂₀O₃
MW	248.32
InChIKey	PLSSEPIRACGCBO-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	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	1.24
logP	2.2114
PSA	46.53
MR	69.1158
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-106.85768
PM7_Total_Energy_ev	-2997.92679
PM7_Electronic_Energy_ev	-21894.47069
PM7_Dipole_Debye	3.77938
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.466
PM7_LUMO_Energy_ev	-0.217
PM7_COSMO_Area_square_ang	262.58
PM7_COSMO_Volue_cubic_ang	309.74
PM7_Electron_Affinity_ev	0.217
PM7_Ionization_Energy_ev	9.466
PM7_Energy_Gap_ev	9.249
PM7_Global_Hardness_ev	4.6245
PM7_Global_Softness_ev	0.21623959346956428
PM7_Chemical_Potential_ev	-4.8415
PM7_Electronigativity_ev	4.8415
PM7_Back_Donation_Energy_ev	-1.156125
PM7_Electrophilicity_ev	2.534341253108444
OPENEYE_Name	(3~{a}~{S},5~{a}~{R},6~{R},9~{a}~{S},9~{b}~{S})-6-hydroxy-5~{a},9-dimethyl-3-methylene-4,5,6,7,9~{a},9~{b}-hexahydro-3~{a}~{H}-benzo[g]benzofuran-2-one
SMILES	C1=C(C2C3C(C(=C)C(=O)O3)CCC2(C(C1)O)C)C
Canonical_SMILES	CC1=CC[C@H]([C@]2([C@H]1[C@H]1OC(=O)C(=C)[C@@H]1CC2)C)O
InChI	1/C15H20O3/c1-8-4-5-11(16)15(3)7-6-10-9(2)14(17)18-13(10)12(8)15/h4,10-13,16H,2,5-7H2,1,3H3
InChI_3D	1S/C15H20O3/c1-8-4-5-11(16)15(3)7-6-10-9(2)14(17)18-13(10)12(8)15/h4,10-13,16H,2,5-7H2,1,3H3/t10-,11+,12+,13-,15-/m0/s1
AuxInfo	1/0/N:14,5,15,1,6,7,8,2,3,10,12,9,11,4,13,18,16,17/rA:38cCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHHHH/rB:d1;;s3;d3;s1;;s7;s2;s3s7;s9s10;s6;s8s9s12;s2;s13;d4;s4s11;s12;s1;s5;s5;s6;s6;s7;s7;s8;s8;s9;s10;s11;s12;s14;s14;s14;s15;s15;s15;s18;/rC:0,1.0056,0;.8679,1.5134,0;4.224,1.6775,0;3.817,2.5999,0;5.2015,1.4663,0;;3.4748,.0022,0;2.6038,-.4989,0;1.7358,1.0056,0;3.4726,1.0054,0;2.6012,1.5124,0;.8679,-.4978,0;1.7371,0,0;.8679,2.5134,0;.8716,.5009,0;4.3198,3.4643,0;2.814,2.4976,0;-.256,-1.8392,0;-.4337,1.2543,0;5.5372,1.8368,0;5.3544,.9903,0;-.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;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;.6211,.0682,0;1.1221,.9337,0;.4389,.7514,0;-.0846,-2.3089,0;
Duplicates	ChEBI9023
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/ChEBI9023.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/ChEBI9023.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/ChEBI9023.sdf