CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI182428_s0_t1 (97547)

Formula C₁₇H₂₅O₄

MW 293.38

InChIKey PJUASRNXMJZPPZ-XZTRBAHZNA-M

Entry_Date 2023-11-01

Net_Charge -1

Number_Atoms 47

Number_Heavy_Atoms 21

Number_Rings 1

Number_Bonds 47

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 3

ONatoms 4

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 2.38

logP 2.8219

PSA 77.76

MR 84.4304

ABS 0.56

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -208.44797

PM7_Total_Energy_ev -3608.64006

PM7_Electronic_Energy_ev -26421.7906

PM7_Dipole_Debye 10.44325

PM7_Point_Group C1

PM7_HOMO_Energy_ev -4.183

PM7_LUMO_Energy_ev 3.164

PM7_COSMO_Area_square_ang 337.15

PM7_COSMO_Volue_cubic_ang 386.79

PM7_Electron_Affinity_ev -3.164

PM7_Ionization_Energy_ev 4.183

PM7_Energy_Gap_ev 7.347

PM7_Global_Hardness_ev 3.6735

PM7_Global_Softness_ev 0.2722199537226079

PM7_Chemical_Potential_ev -0.5095

PM7_Electronigativity_ev 0.5095

PM7_Back_Donation_Energy_ev -0.918375

PM7_Electrophilicity_ev 0.035332822920920104

OPENEYE_Name (1~{Z},2~{E},4~{E},6~{R})-1-[(3~{S},4~{R})-3,4-dihydroxy-3-methyl-2-oxo-cyclohexylidene]-4,6-dimethyl-octa-2,4-dien-1-olate

SMILES C1(=O)C(=C(C=CC(=CC(C)CC)C)[O-])CCC(C1(C)O)O

Canonical_SMILES CC[C@H](/C=C(/C=C/C(=C/1CC[C@H]([C@](C1=O)(C)O)O)/O)C)C

InChI 1/C17H26O4/c1-5-11(2)10-12(3)6-8-14(18)13-7-9-15(19)17(4,21)16(13)20/h6,8,10-11,15,18-19,21H,5,7,9H2,1-4H3/p-1/fC17H25O4/h18h/q-1

InChI_3D 1S/C17H26O4/c1-5-11(2)10-12(3)6-8-14(18)13-7-9-15(19)17(4,21)16(13)20/h6,8,10-11,15,18-19,21H,5,7,9H2,1-4H3/b8-6+,12-10+,14-13-/t11-,15-,17+/m1/s1

AuxInfo 1/1/N:14,15,12,13,16,2,7,3,8,4,17,5,9,6,10,1,11,19,20,18,21/F:m/rA:46cCCCCCCCCCCCCCCCCCOO-OOHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;w2;;s2w4;s3;;s7;s1w6s7;s8;s1s10;s5;s11;;;s14;s4s15s16;d1;s6;s10;s11;s2;s3;s4;s7;s7;s8;s8;s10;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s17;s20;s21;/rC:-1.735,0,0;-.0015,-2.9975,0;-.0015,-1.9975,0;.8645,-4.4975,0;.8645,-3.4975,0;-.8675,-1.4975,0;;0,1.0052,0;-.8675,-.4975,0;-.8675,1.5129,0;-1.735,1.0052,0;1.7306,-2.9975,0;-2.7195,.8296,0;-1.7335,-5.9975,0;.4985,-5.8635,0;-.8675,-5.4975,0;-.0015,-4.9975,0;-2.6003,-.5013,0;-1.7335,-1.9975,0;.26,2.8513,0;-2.34,2.6473,0;-.4345,-3.2475,0;.4315,-1.7475,0;1.2976,-4.7475,0;.4925,.0863,0;.1701,-.4702,0;.1729,1.4744,0;.4922,.9174,0;-1.1896,1.8953,0;1.9806,-3.4305,0;1.4806,-2.5645,0;2.1636,-2.7475,0;-2.6317,.3374,0;-2.8073,1.3218,0;-3.2117,.7418,0;-1.4835,-6.4305,0;-1.9835,-5.5645,0;-2.1665,-6.2475,0;.0655,-6.1135,0;.9315,-5.6135,0;.7485,-6.2965,0;-.6175,-5.9305,0;-1.1175,-5.0645,0;-.2515,-4.5645,0;.0899,3.3214,0;-2.8327,2.7322,0;

Duplicates ChEBI182428_s0_t1

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182250-0000182499/ChEBI182428_s0_t1.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182250-0000182499/ChEBI182428_s0_t1.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182250-0000182499/ChEBI182428_s0_t1.sdf

Formula	C₁₇H₂₅O₄
MW	293.38
InChIKey	PJUASRNXMJZPPZ-XZTRBAHZNA-M
Entry_Date	2023-11-01
Net_Charge	-1
Number_Atoms	47
Number_Heavy_Atoms	21
Number_Rings	1
Number_Bonds	47
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	3
ONatoms	4
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	2.38
logP	2.8219
PSA	77.76
MR	84.4304
ABS	0.56
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-208.44797
PM7_Total_Energy_ev	-3608.64006
PM7_Electronic_Energy_ev	-26421.7906
PM7_Dipole_Debye	10.44325
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-4.183
PM7_LUMO_Energy_ev	3.164
PM7_COSMO_Area_square_ang	337.15
PM7_COSMO_Volue_cubic_ang	386.79
PM7_Electron_Affinity_ev	-3.164
PM7_Ionization_Energy_ev	4.183
PM7_Energy_Gap_ev	7.347
PM7_Global_Hardness_ev	3.6735
PM7_Global_Softness_ev	0.2722199537226079
PM7_Chemical_Potential_ev	-0.5095
PM7_Electronigativity_ev	0.5095
PM7_Back_Donation_Energy_ev	-0.918375
PM7_Electrophilicity_ev	0.035332822920920104
OPENEYE_Name	(1~{Z},2~{E},4~{E},6~{R})-1-[(3~{S},4~{R})-3,4-dihydroxy-3-methyl-2-oxo-cyclohexylidene]-4,6-dimethyl-octa-2,4-dien-1-olate
SMILES	C1(=O)C(=C(C=CC(=CC(C)CC)C)[O-])CCC(C1(C)O)O
Canonical_SMILES	CC[C@H](/C=C(/C=C/C(=C/1CC[C@H]([C@](C1=O)(C)O)O)/O)C)C
InChI	1/C17H26O4/c1-5-11(2)10-12(3)6-8-14(18)13-7-9-15(19)17(4,21)16(13)20/h6,8,10-11,15,18-19,21H,5,7,9H2,1-4H3/p-1/fC17H25O4/h18h/q-1
InChI_3D	1S/C17H26O4/c1-5-11(2)10-12(3)6-8-14(18)13-7-9-15(19)17(4,21)16(13)20/h6,8,10-11,15,18-19,21H,5,7,9H2,1-4H3/b8-6+,12-10+,14-13-/t11-,15-,17+/m1/s1
AuxInfo	1/1/N:14,15,12,13,16,2,7,3,8,4,17,5,9,6,10,1,11,19,20,18,21/F:m/rA:46cCCCCCCCCCCCCCCCCCOO-OOHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;w2;;s2w4;s3;;s7;s1w6s7;s8;s1s10;s5;s11;;;s14;s4s15s16;d1;s6;s10;s11;s2;s3;s4;s7;s7;s8;s8;s10;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s17;s20;s21;/rC:-1.735,0,0;-.0015,-2.9975,0;-.0015,-1.9975,0;.8645,-4.4975,0;.8645,-3.4975,0;-.8675,-1.4975,0;;0,1.0052,0;-.8675,-.4975,0;-.8675,1.5129,0;-1.735,1.0052,0;1.7306,-2.9975,0;-2.7195,.8296,0;-1.7335,-5.9975,0;.4985,-5.8635,0;-.8675,-5.4975,0;-.0015,-4.9975,0;-2.6003,-.5013,0;-1.7335,-1.9975,0;.26,2.8513,0;-2.34,2.6473,0;-.4345,-3.2475,0;.4315,-1.7475,0;1.2976,-4.7475,0;.4925,.0863,0;.1701,-.4702,0;.1729,1.4744,0;.4922,.9174,0;-1.1896,1.8953,0;1.9806,-3.4305,0;1.4806,-2.5645,0;2.1636,-2.7475,0;-2.6317,.3374,0;-2.8073,1.3218,0;-3.2117,.7418,0;-1.4835,-6.4305,0;-1.9835,-5.5645,0;-2.1665,-6.2475,0;.0655,-6.1135,0;.9315,-5.6135,0;.7485,-6.2965,0;-.6175,-5.9305,0;-1.1175,-5.0645,0;-.2515,-4.5645,0;.0899,3.3214,0;-2.8327,2.7322,0;
Duplicates	ChEBI182428_s0_t1
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182250-0000182499/ChEBI182428_s0_t1.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182250-0000182499/ChEBI182428_s0_t1.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182250-0000182499/ChEBI182428_s0_t1.sdf