CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI182297_s0 (97484)

Formula C₁₉H₂₈O₆

MW 352.43

InChIKey ZMOXNUGOJSHBRR-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 53

Number_Heavy_Atoms 25

Number_Rings 2

Number_Bonds 54

Rotat_Bonds 9

Unbranched_Chain 2

Chiral_Centers 6

ONatoms 6

HB_Donor 4

HB_Acceptor 5

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 0.45

logP 0.8519

PSA 107.22

MR 93.8052

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -249.41552

PM7_Total_Energy_ev -4483.51681

PM7_Electronic_Energy_ev -35517.46733

PM7_Dipole_Debye 7.07215

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.038

PM7_LUMO_Energy_ev -1.012

PM7_COSMO_Area_square_ang 370.8

PM7_COSMO_Volue_cubic_ang 438.54

PM7_Electron_Affinity_ev 1.012

PM7_Ionization_Energy_ev 9.038

PM7_Energy_Gap_ev 8.026

PM7_Global_Hardness_ev 4.013

PM7_Global_Softness_ev 0.24919013207077

PM7_Chemical_Potential_ev -5.025

PM7_Electronigativity_ev 5.025

PM7_Back_Donation_Energy_ev -1.00325

PM7_Electrophilicity_ev 3.1461032893097434

OPENEYE_Name (7~{S},8~{S},8~{a}~{R})-3-[(~{E},3~{R},4~{S},5~{R})-3,4-dihydroxy-3,5-dimethyl-hept-1-enyl]-7,8-dihydroxy-7-methyl-8,8~{a}-dihydro-1~{H}-isochromen-6-one

SMILES C1=C2C=C(OCC2C(C(C1=O)(C)O)O)C=CC(C)(C(C(C)CC)O)O

Canonical_SMILES CC[C@H]([C@@H]([C@@](/C=C/C1=CC2=CC(=O)[C@@]([C@H]([C@H]2CO1)O)(C)O)(O)C)O)C

InChI 1/C19H28O6/c1-5-11(2)16(21)18(3,23)7-6-13-8-12-9-15(20)19(4,24)17(22)14(12)10-25-13/h6-9,11,14,16-17,21-24H,5,10H2,1-4H3

InChI_3D 1S/C19H28O6/c1-5-11(2)16(21)18(3,23)7-6-13-8-12-9-15(20)19(4,24)17(22)14(12)10-25-13/h6-9,11,14,16-17,21-24H,5,10H2,1-4H3/b7-6+/t11-,14+,16+,17+,18-,19-/m1/s1

AuxInfo 1/0/N:13,14,15,12,16,6,7,2,1,8,17,3,4,9,5,18,10,19,11,20,24,22,25,23,21/rA:53cCCCCCCCCCCCCCCCCCCCOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1s2;d2;s1;s4;w6;;s3s8;s9;s5s10;s11;;;;s13;s14s16;s17;s7s15s18;d5;s4s8;s10;s11;s18;s19;s1;s2;s6;s7;s8;s8;s9;s10;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s17;s18;s22;s23;s24;s25;/rC:.868,-.4978,0;2.6026,-.5032,0;1.736,-.0012,0;3.4761,-.0036,0;;4.3408,-.5059,0;5.2081,-.0082,0;2.6052,1.5109,0;1.7374,1.0057,0;.868,1.5138,0;0,1.0057,0;-1.7228,.6984,0;8.0821,2.9482,0;6.2128,1.7211,0;5.5705,-1.3752,0;7.5798,2.0835,0;7.0775,1.2188,0;6.5751,.3541,0;6.0728,-.5105,0;-.8653,-.5013,0;3.4774,1.0034,0;.2235,2.2784,0;-.6051,2.6478,0;7.4398,-.1482,0;6.9375,-1.0129,0;.8677,-.9978,0;2.6012,-1.0032,0;4.3394,-1.0059,0;5.2095,.4918,0;2.2833,1.8935,0;2.927,1.8936,0;1.3036,.7571,0;1.19,1.8963,0;-1.635,.2061,0;-1.8106,1.1906,0;-2.215,.6106,0;7.6497,3.1993,0;8.3332,3.3805,0;8.5144,2.697,0;5.9616,1.2888,0;6.4639,2.1535,0;5.7804,1.9723,0;6.0029,-1.6264,0;5.1382,-1.1241,0;5.3194,-1.8076,0;7.1474,2.3347,0;8.0121,1.8323,0;7.5098,.9677,0;6.1428,.6053,0;.3935,2.7486,0;-1.0978,2.7326,0;7.8735,.1007,0;6.9362,-1.5129,0;

Duplicates ChEBI182297_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182250-0000182499/ChEBI182297_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182250-0000182499/ChEBI182297_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182250-0000182499/ChEBI182297_s0.sdf

Formula	C₁₉H₂₈O₆
MW	352.43
InChIKey	ZMOXNUGOJSHBRR-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	53
Number_Heavy_Atoms	25
Number_Rings	2
Number_Bonds	54
Rotat_Bonds	9
Unbranched_Chain	2
Chiral_Centers	6
ONatoms	6
HB_Donor	4
HB_Acceptor	5
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	0.45
logP	0.8519
PSA	107.22
MR	93.8052
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-249.41552
PM7_Total_Energy_ev	-4483.51681
PM7_Electronic_Energy_ev	-35517.46733
PM7_Dipole_Debye	7.07215
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.038
PM7_LUMO_Energy_ev	-1.012
PM7_COSMO_Area_square_ang	370.8
PM7_COSMO_Volue_cubic_ang	438.54
PM7_Electron_Affinity_ev	1.012
PM7_Ionization_Energy_ev	9.038
PM7_Energy_Gap_ev	8.026
PM7_Global_Hardness_ev	4.013
PM7_Global_Softness_ev	0.24919013207077
PM7_Chemical_Potential_ev	-5.025
PM7_Electronigativity_ev	5.025
PM7_Back_Donation_Energy_ev	-1.00325
PM7_Electrophilicity_ev	3.1461032893097434
OPENEYE_Name	(7~{S},8~{S},8~{a}~{R})-3-[(~{E},3~{R},4~{S},5~{R})-3,4-dihydroxy-3,5-dimethyl-hept-1-enyl]-7,8-dihydroxy-7-methyl-8,8~{a}-dihydro-1~{H}-isochromen-6-one
SMILES	C1=C2C=C(OCC2C(C(C1=O)(C)O)O)C=CC(C)(C(C(C)CC)O)O
Canonical_SMILES	CC[C@H]([C@@H]([C@@](/C=C/C1=CC2=CC(=O)[C@@]([C@H]([C@H]2CO1)O)(C)O)(O)C)O)C
InChI	1/C19H28O6/c1-5-11(2)16(21)18(3,23)7-6-13-8-12-9-15(20)19(4,24)17(22)14(12)10-25-13/h6-9,11,14,16-17,21-24H,5,10H2,1-4H3
InChI_3D	1S/C19H28O6/c1-5-11(2)16(21)18(3,23)7-6-13-8-12-9-15(20)19(4,24)17(22)14(12)10-25-13/h6-9,11,14,16-17,21-24H,5,10H2,1-4H3/b7-6+/t11-,14+,16+,17+,18-,19-/m1/s1
AuxInfo	1/0/N:13,14,15,12,16,6,7,2,1,8,17,3,4,9,5,18,10,19,11,20,24,22,25,23,21/rA:53cCCCCCCCCCCCCCCCCCCCOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1s2;d2;s1;s4;w6;;s3s8;s9;s5s10;s11;;;;s13;s14s16;s17;s7s15s18;d5;s4s8;s10;s11;s18;s19;s1;s2;s6;s7;s8;s8;s9;s10;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s17;s18;s22;s23;s24;s25;/rC:.868,-.4978,0;2.6026,-.5032,0;1.736,-.0012,0;3.4761,-.0036,0;;4.3408,-.5059,0;5.2081,-.0082,0;2.6052,1.5109,0;1.7374,1.0057,0;.868,1.5138,0;0,1.0057,0;-1.7228,.6984,0;8.0821,2.9482,0;6.2128,1.7211,0;5.5705,-1.3752,0;7.5798,2.0835,0;7.0775,1.2188,0;6.5751,.3541,0;6.0728,-.5105,0;-.8653,-.5013,0;3.4774,1.0034,0;.2235,2.2784,0;-.6051,2.6478,0;7.4398,-.1482,0;6.9375,-1.0129,0;.8677,-.9978,0;2.6012,-1.0032,0;4.3394,-1.0059,0;5.2095,.4918,0;2.2833,1.8935,0;2.927,1.8936,0;1.3036,.7571,0;1.19,1.8963,0;-1.635,.2061,0;-1.8106,1.1906,0;-2.215,.6106,0;7.6497,3.1993,0;8.3332,3.3805,0;8.5144,2.697,0;5.9616,1.2888,0;6.4639,2.1535,0;5.7804,1.9723,0;6.0029,-1.6264,0;5.1382,-1.1241,0;5.3194,-1.8076,0;7.1474,2.3347,0;8.0121,1.8323,0;7.5098,.9677,0;6.1428,.6053,0;.3935,2.7486,0;-1.0978,2.7326,0;7.8735,.1007,0;6.9362,-1.5129,0;
Duplicates	ChEBI182297_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182250-0000182499/ChEBI182297_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182250-0000182499/ChEBI182297_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182250-0000182499/ChEBI182297_s0.sdf