CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI2805 (836)

Formula C₁₅H₂₂O₃

MW 250.34

InChIKey BVRDNJZFYKHRJQ-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 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 2.47

logP 2.4354

PSA 46.53

MR 69.6278

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -127.23126

PM7_Total_Energy_ev -3025.45329

PM7_Electronic_Energy_ev -22910.41626

PM7_Dipole_Debye 6.25962

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.168

PM7_LUMO_Energy_ev -0.033

PM7_COSMO_Area_square_ang 261.48

PM7_COSMO_Volue_cubic_ang 315.4

PM7_Electron_Affinity_ev 0.033

PM7_Ionization_Energy_ev 10.168

PM7_Energy_Gap_ev 10.135

PM7_Global_Hardness_ev 5.0675

PM7_Global_Softness_ev 0.1973359644795264

PM7_Chemical_Potential_ev -5.1005

PM7_Electronigativity_ev 5.1005

PM7_Back_Donation_Energy_ev -1.266875

PM7_Electrophilicity_ev 2.5668574494326593

OPENEYE_Name (3~{a}~{S},5~{a}~{R},9~{R},9~{a}~{S},9~{b}~{S})-9-hydroxy-5~{a},9-dimethyl-3-methylene-3~{a},4,5,6,7,8,9~{a},9~{b}-octahydrobenzo[g]benzofuran-2-one

SMILES C1(=C)C(=O)OC2C1CCC3(C2C(CCC3)(C)O)C

Canonical_SMILES C=C1C(=O)O[C@H]2[C@H]1CC[C@@]1([C@@H]2[C@](C)(O)CCC1)C

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

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

AuxInfo 1/0/N:3,14,15,4,5,6,8,7,1,9,11,10,2,12,13,16,18,17/rA:40cCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHHHHHH/rB:s1;d1;;;s4;s5;s4;s1s5;;s9s10;s6s7s10;s8s10;s12;s13;d2;s2s11;s13;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s10;s11;s14;s14;s14;s15;s15;s15;s18;/rC:4.224,1.6775,0;3.817,2.5999,0;5.2015,1.4663,0;;3.4748,.0022,0;.8679,-.4978,0;2.6038,-.4989,0;0,1.0056,0;3.4726,1.0054,0;1.7358,1.0056,0;2.6012,1.5124,0;1.7371,0,0;.8679,1.5134,0;.8716,.5009,0;-.2596,2.8518,0;4.3198,3.4643,0;2.814,2.4976,0;1.9954,2.8518,0;5.5372,1.8368,0;5.3544,.9903,0;-.1701,-.4702,0;-.4925,.0864,0;3.9671,.0895,0;3.6457,-.4677,0;1.1888,-.8813,0;.5468,-.8811,0;2.925,-.8821,0;2.2825,-.882,0;-.4922,.9178,0;-.1728,1.4748,0;3.0394,.7556,0;2.1697,.7572,0;2.1963,1.8057,0;.6211,.0682,0;1.1221,.9337,0;.4389,.7514,0;.1228,3.1739,0;-.642,2.5297,0;-.5817,3.2342,0;1.8253,3.322,0;

Duplicates ChEBI2805

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/ChEBI2805.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/ChEBI2805.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/ChEBI2805.sdf

Formula	C₁₅H₂₂O₃
MW	250.34
InChIKey	BVRDNJZFYKHRJQ-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	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	2.47
logP	2.4354
PSA	46.53
MR	69.6278
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-127.23126
PM7_Total_Energy_ev	-3025.45329
PM7_Electronic_Energy_ev	-22910.41626
PM7_Dipole_Debye	6.25962
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.168
PM7_LUMO_Energy_ev	-0.033
PM7_COSMO_Area_square_ang	261.48
PM7_COSMO_Volue_cubic_ang	315.4
PM7_Electron_Affinity_ev	0.033
PM7_Ionization_Energy_ev	10.168
PM7_Energy_Gap_ev	10.135
PM7_Global_Hardness_ev	5.0675
PM7_Global_Softness_ev	0.1973359644795264
PM7_Chemical_Potential_ev	-5.1005
PM7_Electronigativity_ev	5.1005
PM7_Back_Donation_Energy_ev	-1.266875
PM7_Electrophilicity_ev	2.5668574494326593
OPENEYE_Name	(3~{a}~{S},5~{a}~{R},9~{R},9~{a}~{S},9~{b}~{S})-9-hydroxy-5~{a},9-dimethyl-3-methylene-3~{a},4,5,6,7,8,9~{a},9~{b}-octahydrobenzo[g]benzofuran-2-one
SMILES	C1(=C)C(=O)OC2C1CCC3(C2C(CCC3)(C)O)C
Canonical_SMILES	C=C1C(=O)O[C@H]2[C@H]1CC[C@@]1([C@@H]2[C@](C)(O)CCC1)C
InChI	1/C15H22O3/c1-9-10-5-8-14(2)6-4-7-15(3,17)12(14)11(10)18-13(9)16/h10-12,17H,1,4-8H2,2-3H3
InChI_3D	1S/C15H22O3/c1-9-10-5-8-14(2)6-4-7-15(3,17)12(14)11(10)18-13(9)16/h10-12,17H,1,4-8H2,2-3H3/t10-,11-,12+,14+,15+/m0/s1
AuxInfo	1/0/N:3,14,15,4,5,6,8,7,1,9,11,10,2,12,13,16,18,17/rA:40cCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHHHHHH/rB:s1;d1;;;s4;s5;s4;s1s5;;s9s10;s6s7s10;s8s10;s12;s13;d2;s2s11;s13;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s10;s11;s14;s14;s14;s15;s15;s15;s18;/rC:4.224,1.6775,0;3.817,2.5999,0;5.2015,1.4663,0;;3.4748,.0022,0;.8679,-.4978,0;2.6038,-.4989,0;0,1.0056,0;3.4726,1.0054,0;1.7358,1.0056,0;2.6012,1.5124,0;1.7371,0,0;.8679,1.5134,0;.8716,.5009,0;-.2596,2.8518,0;4.3198,3.4643,0;2.814,2.4976,0;1.9954,2.8518,0;5.5372,1.8368,0;5.3544,.9903,0;-.1701,-.4702,0;-.4925,.0864,0;3.9671,.0895,0;3.6457,-.4677,0;1.1888,-.8813,0;.5468,-.8811,0;2.925,-.8821,0;2.2825,-.882,0;-.4922,.9178,0;-.1728,1.4748,0;3.0394,.7556,0;2.1697,.7572,0;2.1963,1.8057,0;.6211,.0682,0;1.1221,.9337,0;.4389,.7514,0;.1228,3.1739,0;-.642,2.5297,0;-.5817,3.2342,0;1.8253,3.322,0;
Duplicates	ChEBI2805
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/ChEBI2805.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/ChEBI2805.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/ChEBI2805.sdf