CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI10024 (4601)

Formula C₁₅H₂₀O₄

MW 264.32

InChIKey NGPDZEACIWDCKX-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 39

Number_Heavy_Atoms 19

Number_Rings 3

Number_Bonds 41

Rotat_Bonds 1

Unbranched_Chain 1

Chiral_Centers 6

ONatoms 4

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 1.08

logP 1.4703

PSA 63.6

MR 69.8278

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -165.52217

PM7_Total_Energy_ev -3293.91956

PM7_Electronic_Energy_ev -24522.92268

PM7_Dipole_Debye 4.04077

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.109

PM7_LUMO_Energy_ev -0.501

PM7_COSMO_Area_square_ang 264.49

PM7_COSMO_Volue_cubic_ang 317.97

PM7_Electron_Affinity_ev 0.501

PM7_Ionization_Energy_ev 10.109

PM7_Energy_Gap_ev 9.608

PM7_Global_Hardness_ev 4.804

PM7_Global_Softness_ev 0.20815986677768525

PM7_Chemical_Potential_ev -5.305

PM7_Electronigativity_ev 5.305

PM7_Back_Donation_Energy_ev -1.201

PM7_Electrophilicity_ev 2.929124167360533

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

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

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

InChI 1/C15H20O4/c1-8-9-4-6-14(2)10(16)5-7-15(3,18)12(14)11(9)19-13(8)17/h5,7-9,11-12,18H,4,6H2,1-3H3

InChI_3D 1S/C15H20O4/c1-8-9-4-6-14(2)10(16)5-7-15(3,18)12(14)11(9)19-13(8)17/h5,7-9,11-12,18H,4,6H2,1-3H3/t8-,9-,11-,12+,14-,15+/m0/s1

AuxInfo 1/0/N:13,15,14,5,1,6,2,7,8,3,10,9,4,12,11,16,17,19,18/rA:39cCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;s5;s4;s5s7;;s8s9;s2s9;s3s6s9;s7;s11;s12;d3;d4;s4s10;s11;s1;s2;s5;s5;s6;s6;s7;s8;s9;s10;s13;s13;s13;s14;s14;s14;s15;s15;s15;s19;/rC:;0,1.0056,0;.8679,-.4978,0;3.817,2.5999,0;3.4748,.0022,0;2.6038,-.4989,0;4.224,1.6775,0;3.4726,1.0054,0;1.7358,1.0056,0;2.6012,1.5124,0;.8679,1.5134,0;1.7371,0,0;5.7424,2.5475,0;-.2596,2.8518,0;1.7352,-1.75,0;.8676,-1.4978,0;4.3198,3.4643,0;2.814,2.4976,0;1.9954,2.8518,0;-.4327,-.2506,0;-.4337,1.2543,0;3.9671,.0895,0;3.6457,-.4677,0;2.925,-.8821,0;2.2825,-.882,0;4.5166,1.272,0;3.0394,.7557,0;1.3022,.7566,0;2.1963,1.8057,0;5.4939,2.9813,0;5.991,2.1136,0;6.1763,2.796,0;.1228,3.1739,0;-.5817,3.2342,0;-.642,2.5297,0;2.2352,-1.7505,0;1.2352,-1.7494,0;1.7346,-2.25,0;1.8253,3.322,0;

Duplicates ChEBI10024

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000010000-0000010249/ChEBI10024.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000010000-0000010249/ChEBI10024.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000010000-0000010249/ChEBI10024.sdf

Formula	C₁₅H₂₀O₄
MW	264.32
InChIKey	NGPDZEACIWDCKX-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	39
Number_Heavy_Atoms	19
Number_Rings	3
Number_Bonds	41
Rotat_Bonds	1
Unbranched_Chain	1
Chiral_Centers	6
ONatoms	4
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	1.08
logP	1.4703
PSA	63.6
MR	69.8278
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-165.52217
PM7_Total_Energy_ev	-3293.91956
PM7_Electronic_Energy_ev	-24522.92268
PM7_Dipole_Debye	4.04077
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.109
PM7_LUMO_Energy_ev	-0.501
PM7_COSMO_Area_square_ang	264.49
PM7_COSMO_Volue_cubic_ang	317.97
PM7_Electron_Affinity_ev	0.501
PM7_Ionization_Energy_ev	10.109
PM7_Energy_Gap_ev	9.608
PM7_Global_Hardness_ev	4.804
PM7_Global_Softness_ev	0.20815986677768525
PM7_Chemical_Potential_ev	-5.305
PM7_Electronigativity_ev	5.305
PM7_Back_Donation_Energy_ev	-1.201
PM7_Electrophilicity_ev	2.929124167360533
OPENEYE_Name	(3~{S},3~{a}~{S},5~{a}~{R},9~{R},9~{a}~{S},9~{b}~{S})-9-hydroxy-3,5~{a},9-trimethyl-3,3~{a},4,5,9~{a},9~{b}-hexahydrobenzo[g]benzofuran-2,6-dione
SMILES	C1=CC(C2C3C(CCC2(C1=O)C)C(C(=O)O3)C)(C)O
Canonical_SMILES	C[C@@H]1C(=O)O[C@H]2[C@H]1CC[C@@]1([C@@H]2[C@](C)(O)C=CC1=O)C
InChI	1/C15H20O4/c1-8-9-4-6-14(2)10(16)5-7-15(3,18)12(14)11(9)19-13(8)17/h5,7-9,11-12,18H,4,6H2,1-3H3
InChI_3D	1S/C15H20O4/c1-8-9-4-6-14(2)10(16)5-7-15(3,18)12(14)11(9)19-13(8)17/h5,7-9,11-12,18H,4,6H2,1-3H3/t8-,9-,11-,12+,14-,15+/m0/s1
AuxInfo	1/0/N:13,15,14,5,1,6,2,7,8,3,10,9,4,12,11,16,17,19,18/rA:39cCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;s5;s4;s5s7;;s8s9;s2s9;s3s6s9;s7;s11;s12;d3;d4;s4s10;s11;s1;s2;s5;s5;s6;s6;s7;s8;s9;s10;s13;s13;s13;s14;s14;s14;s15;s15;s15;s19;/rC:;0,1.0056,0;.8679,-.4978,0;3.817,2.5999,0;3.4748,.0022,0;2.6038,-.4989,0;4.224,1.6775,0;3.4726,1.0054,0;1.7358,1.0056,0;2.6012,1.5124,0;.8679,1.5134,0;1.7371,0,0;5.7424,2.5475,0;-.2596,2.8518,0;1.7352,-1.75,0;.8676,-1.4978,0;4.3198,3.4643,0;2.814,2.4976,0;1.9954,2.8518,0;-.4327,-.2506,0;-.4337,1.2543,0;3.9671,.0895,0;3.6457,-.4677,0;2.925,-.8821,0;2.2825,-.882,0;4.5166,1.272,0;3.0394,.7557,0;1.3022,.7566,0;2.1963,1.8057,0;5.4939,2.9813,0;5.991,2.1136,0;6.1763,2.796,0;.1228,3.1739,0;-.5817,3.2342,0;-.642,2.5297,0;2.2352,-1.7505,0;1.2352,-1.7494,0;1.7346,-2.25,0;1.8253,3.322,0;
Duplicates	ChEBI10024
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000010000-0000010249/ChEBI10024.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000010000-0000010249/ChEBI10024.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000010000-0000010249/ChEBI10024.sdf