CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI186323_s0_t1 (100866)

Formula C₁₇H₁₇O₅

MW 301.32

InChIKey HBWGCSWYOXJXHQ-JJHWPENMNA-M

Entry_Date 2023-11-01

Net_Charge -1

Number_Atoms 40

Number_Heavy_Atoms 22

Number_Rings 2

Number_Bonds 41

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 5

HB_Donor 2

HB_Acceptor 5

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 1

logP 1.5393

PSA 91.67

MR 80.2616

ABS 0.56

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -228.19849

PM7_Total_Energy_ev -3796.43371

PM7_Electronic_Energy_ev -26633.54069

PM7_Dipole_Debye 8.25077

PM7_Point_Group C1

PM7_HOMO_Energy_ev -5.227

PM7_LUMO_Energy_ev 2.404

PM7_COSMO_Area_square_ang 315.35

PM7_COSMO_Volue_cubic_ang 361.85

PM7_Electron_Affinity_ev -2.404

PM7_Ionization_Energy_ev 5.227

PM7_Energy_Gap_ev 7.631

PM7_Global_Hardness_ev 3.8155

PM7_Global_Softness_ev 0.2620888481195125

PM7_Chemical_Potential_ev -1.4115

PM7_Electronigativity_ev 1.4115

PM7_Back_Donation_Energy_ev -0.953875

PM7_Electrophilicity_ev 0.26108403223692833

OPENEYE_Name (4~{R},6~{R})-4-hydroxy-4,6-dimethyl-3,5-dioxo-2-(3-phenylpropanoyl)cyclohexen-1-olate

SMILES c1ccc(cc1)CCC(=O)C2=C(C(C(=O)C(C2=O)(C)O)C)[O-]

Canonical_SMILES O=C(C1=C(O)[C@@H](C)C(=O)[C@@](C1=O)(C)O)CCc1ccccc1

InChI 1/C17H18O5/c1-10-14(19)13(16(21)17(2,22)15(10)20)12(18)9-8-11-6-4-3-5-7-11/h3-7,10,19,22H,8-9H2,1-2H3/p-1/fC17H17O5/h19h/q-1

InChI_3D 1S/C17H18O5/c1-10-14(19)13(16(21)17(2,22)15(10)20)12(18)9-8-11-6-4-3-5-7-11/h3-7,10,19,22H,8-9H2,1-2H3/t10-,17-/m1/s1

AuxInfo 1/1/N:14,15,1,2,3,4,5,16,17,8,6,12,7,9,10,11,13,19,20,21,18,22/E:(4,5)(6,7)/F:m/E:m/rA:39cCCCCCCCCCCCCCCCCCOOO-OOHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;d7s8;s8;s7;s7;s10s11;s8;s13;s6;s12s16;d11;d12;s9;d10;s13;s1;s2;s3;s4;s5;s8;s14;s14;s14;s15;s15;s15;s16;s16;s17;s17;s22;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;.866,5.5104,0;2.6012,5.5105,0;1.7306,5.0079,0;2.6071,6.5156,0;.8631,6.5104,0;0,5.0104,0;1.7337,7.013,0;2.9413,4.5701,0;2.8532,8.358,0;0,3.0104,0;0,4.0104,0;-.0036,7.0092,0;-.866,5.5104,0;1.7292,4.0079,0;3.4731,7.0156,0;.6061,8.3514,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;3.0939,5.5954,0;2.4711,4.4,0;3.4115,4.7402,0;3.1114,4.0999,0;3.2375,8.0381,0;2.469,8.6779,0;3.1731,8.7423,0;-.5,3.0104,0;.5,3.0104,0;.5,4.0104,0;-.5,4.0104,0;.1139,8.2636,0;

Duplicates ChEBI186323_s0_t1

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186250-0000186499/ChEBI186323_s0_t1.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186250-0000186499/ChEBI186323_s0_t1.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186250-0000186499/ChEBI186323_s0_t1.sdf

Formula	C₁₇H₁₇O₅
MW	301.32
InChIKey	HBWGCSWYOXJXHQ-JJHWPENMNA-M
Entry_Date	2023-11-01
Net_Charge	-1
Number_Atoms	40
Number_Heavy_Atoms	22
Number_Rings	2
Number_Bonds	41
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	5
HB_Donor	2
HB_Acceptor	5
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	1
logP	1.5393
PSA	91.67
MR	80.2616
ABS	0.56
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-228.19849
PM7_Total_Energy_ev	-3796.43371
PM7_Electronic_Energy_ev	-26633.54069
PM7_Dipole_Debye	8.25077
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-5.227
PM7_LUMO_Energy_ev	2.404
PM7_COSMO_Area_square_ang	315.35
PM7_COSMO_Volue_cubic_ang	361.85
PM7_Electron_Affinity_ev	-2.404
PM7_Ionization_Energy_ev	5.227
PM7_Energy_Gap_ev	7.631
PM7_Global_Hardness_ev	3.8155
PM7_Global_Softness_ev	0.2620888481195125
PM7_Chemical_Potential_ev	-1.4115
PM7_Electronigativity_ev	1.4115
PM7_Back_Donation_Energy_ev	-0.953875
PM7_Electrophilicity_ev	0.26108403223692833
OPENEYE_Name	(4~{R},6~{R})-4-hydroxy-4,6-dimethyl-3,5-dioxo-2-(3-phenylpropanoyl)cyclohexen-1-olate
SMILES	c1ccc(cc1)CCC(=O)C2=C(C(C(=O)C(C2=O)(C)O)C)[O-]
Canonical_SMILES	O=C(C1=C(O)[C@@H](C)C(=O)[C@@](C1=O)(C)O)CCc1ccccc1
InChI	1/C17H18O5/c1-10-14(19)13(16(21)17(2,22)15(10)20)12(18)9-8-11-6-4-3-5-7-11/h3-7,10,19,22H,8-9H2,1-2H3/p-1/fC17H17O5/h19h/q-1
InChI_3D	1S/C17H18O5/c1-10-14(19)13(16(21)17(2,22)15(10)20)12(18)9-8-11-6-4-3-5-7-11/h3-7,10,19,22H,8-9H2,1-2H3/t10-,17-/m1/s1
AuxInfo	1/1/N:14,15,1,2,3,4,5,16,17,8,6,12,7,9,10,11,13,19,20,21,18,22/E:(4,5)(6,7)/F:m/E:m/rA:39cCCCCCCCCCCCCCCCCCOOO-OOHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;d7s8;s8;s7;s7;s10s11;s8;s13;s6;s12s16;d11;d12;s9;d10;s13;s1;s2;s3;s4;s5;s8;s14;s14;s14;s15;s15;s15;s16;s16;s17;s17;s22;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;.866,5.5104,0;2.6012,5.5105,0;1.7306,5.0079,0;2.6071,6.5156,0;.8631,6.5104,0;0,5.0104,0;1.7337,7.013,0;2.9413,4.5701,0;2.8532,8.358,0;0,3.0104,0;0,4.0104,0;-.0036,7.0092,0;-.866,5.5104,0;1.7292,4.0079,0;3.4731,7.0156,0;.6061,8.3514,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;3.0939,5.5954,0;2.4711,4.4,0;3.4115,4.7402,0;3.1114,4.0999,0;3.2375,8.0381,0;2.469,8.6779,0;3.1731,8.7423,0;-.5,3.0104,0;.5,3.0104,0;.5,4.0104,0;-.5,4.0104,0;.1139,8.2636,0;
Duplicates	ChEBI186323_s0_t1
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186250-0000186499/ChEBI186323_s0_t1.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186250-0000186499/ChEBI186323_s0_t1.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186250-0000186499/ChEBI186323_s0_t1.sdf