CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI186323_s0_t0 (100865)

Formula C₁₇H₁₈O₅

MW 302.33

InChIKey RYOPKCVNBIKOJU-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 40

Number_Heavy_Atoms 22

Number_Rings 2

Number_Bonds 41

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 5

HB_Donor 3

HB_Acceptor 5

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 0.73

logP 2.1661

PSA 94.83

MR 81.1594

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -177.81306

PM7_Total_Energy_ev -3807.45768

PM7_Electronic_Energy_ev -26830.56348

PM7_Dipole_Debye 2.95765

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.539

PM7_LUMO_Energy_ev -1.297

PM7_COSMO_Area_square_ang 319.77

PM7_COSMO_Volue_cubic_ang 358.15

PM7_Electron_Affinity_ev 1.297

PM7_Ionization_Energy_ev 9.539

PM7_Energy_Gap_ev 8.242

PM7_Global_Hardness_ev 4.121

PM7_Global_Softness_ev 0.2426595486532395

PM7_Chemical_Potential_ev -5.418

PM7_Electronigativity_ev 5.418

PM7_Back_Donation_Energy_ev -1.03025

PM7_Electrophilicity_ev 3.5616020383402085

OPENEYE_Name (6~{R})-3,5,6-trihydroxy-4,6-dimethyl-2-(3-phenylpropanoyl)cyclohexa-2,4-dien-1-one

SMILES c1ccc(cc1)CCC(=O)C2=C(C(=C(C(C2=O)(C)O)O)C)O

Canonical_SMILES O=C(C1=C(O)C(=C([C@@](C1=O)(C)O)O)C)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/h3-7,19-20,22H,8-9H2,1-2H3

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/h3-7,19-20,22H,8-9H2,1-2H3/t17-/m1/s1

AuxInfo 1/0/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)/rA:40cCCCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;d7s8;d8;s7;s7;s10s11;s8;s13;s6;s12s16;d11;d12;s9;s10;s13;s1;s2;s3;s4;s5;s14;s14;s14;s15;s15;s15;s16;s16;s17;s17;s20;s21;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;3.4657,5.0079,0;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;3.717,5.4402,0;3.2144,4.5756,0;3.898,4.7566,0;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;2.1618,3.7572,0;3.9061,6.7656,0;.1139,8.2636,0;

Duplicates ChEBI186323_s0_t0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186250-0000186499/ChEBI186323_s0_t0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186250-0000186499/ChEBI186323_s0_t0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186250-0000186499/ChEBI186323_s0_t0.sdf

Formula	C₁₇H₁₈O₅
MW	302.33
InChIKey	RYOPKCVNBIKOJU-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	40
Number_Heavy_Atoms	22
Number_Rings	2
Number_Bonds	41
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	5
HB_Donor	3
HB_Acceptor	5
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	0.73
logP	2.1661
PSA	94.83
MR	81.1594
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-177.81306
PM7_Total_Energy_ev	-3807.45768
PM7_Electronic_Energy_ev	-26830.56348
PM7_Dipole_Debye	2.95765
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.539
PM7_LUMO_Energy_ev	-1.297
PM7_COSMO_Area_square_ang	319.77
PM7_COSMO_Volue_cubic_ang	358.15
PM7_Electron_Affinity_ev	1.297
PM7_Ionization_Energy_ev	9.539
PM7_Energy_Gap_ev	8.242
PM7_Global_Hardness_ev	4.121
PM7_Global_Softness_ev	0.2426595486532395
PM7_Chemical_Potential_ev	-5.418
PM7_Electronigativity_ev	5.418
PM7_Back_Donation_Energy_ev	-1.03025
PM7_Electrophilicity_ev	3.5616020383402085
OPENEYE_Name	(6~{R})-3,5,6-trihydroxy-4,6-dimethyl-2-(3-phenylpropanoyl)cyclohexa-2,4-dien-1-one
SMILES	c1ccc(cc1)CCC(=O)C2=C(C(=C(C(C2=O)(C)O)O)C)O
Canonical_SMILES	O=C(C1=C(O)C(=C([C@@](C1=O)(C)O)O)C)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/h3-7,19-20,22H,8-9H2,1-2H3
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/h3-7,19-20,22H,8-9H2,1-2H3/t17-/m1/s1
AuxInfo	1/0/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)/rA:40cCCCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;d7s8;d8;s7;s7;s10s11;s8;s13;s6;s12s16;d11;d12;s9;s10;s13;s1;s2;s3;s4;s5;s14;s14;s14;s15;s15;s15;s16;s16;s17;s17;s20;s21;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;3.4657,5.0079,0;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;3.717,5.4402,0;3.2144,4.5756,0;3.898,4.7566,0;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;2.1618,3.7572,0;3.9061,6.7656,0;.1139,8.2636,0;
Duplicates	ChEBI186323_s0_t0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186250-0000186499/ChEBI186323_s0_t0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186250-0000186499/ChEBI186323_s0_t0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186250-0000186499/ChEBI186323_s0_t0.sdf