CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI182875_s0 (97806)

Formula C₁₉H₂₅ClO₆

MW 384.86

InChIKey BRELKNNWUMEGDN-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 51

Number_Heavy_Atoms 26

Number_Rings 2

Number_Bonds 52

Rotat_Bonds 9

Unbranched_Chain 2

Chiral_Centers 5

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 1.25

logP 1.6861

PSA 107.22

MR 98.1272

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -233.39499

PM7_Total_Energy_ev -4709.32158

PM7_Electronic_Energy_ev -37041.79122

PM7_Dipole_Debye 10.8782

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.856

PM7_LUMO_Energy_ev -1.268

PM7_COSMO_Area_square_ang 385.6

PM7_COSMO_Volue_cubic_ang 453.57

PM7_Electron_Affinity_ev 1.268

PM7_Ionization_Energy_ev 8.856

PM7_Energy_Gap_ev 7.588

PM7_Global_Hardness_ev 3.794

PM7_Global_Softness_ev 0.2635740643120717

PM7_Chemical_Potential_ev -5.062

PM7_Electronigativity_ev 5.062

PM7_Back_Donation_Energy_ev -0.9485

PM7_Electrophilicity_ev 3.3768903531892462

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

SMILES C1=C(OC=C2C1=C(C(=O)C(C2O)(C)O)Cl)C=CC(C)(C(C(C)CC)O)O

Canonical_SMILES CC[C@H]([C@@H]([C@@](/C=C/C1=CC2=C(Cl)C(=O)[C@@]([C@H](C2=CO1)O)(C)O)(O)C)O)C

InChI 1/C19H25ClO6/c1-5-10(2)15(21)18(3,24)7-6-11-8-12-13(9-26-11)16(22)19(4,25)17(23)14(12)20/h6-10,15-16,21-22,24-25H,5H2,1-4H3

InChI_3D 1S/C19H25ClO6/c1-5-10(2)15(21)18(3,24)7-6-11-8-12-13(9-26-11)16(22)19(4,25)17(23)14(12)20/h6-10,15-16,21-22,24-25H,5H2,1-4H3/b7-6+/t10-,15+,16+,18-,19+/m1/s1

AuxInfo 1/0/N:13,14,15,12,16,8,9,1,2,17,6,3,4,5,18,10,7,19,11,26,24,22,20,25,23,21/rA:51cCCCCCCCCCCCCCCCCCCCOOOOOOClHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;d2s3;d3;d1;s5;s6;w8;s4;s7s10;s11;;;;s13;s14s16;s17;s9s15s18;d7;s2s6;s10;s11;s18;s19;s5;s1;s2;s8;s9;s10;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s17;s18;s22;s23;s24;s25;/rC:2.6026,-.5032,0;2.6052,1.5109,0;1.736,-.0012,0;1.7374,1.0057,0;.868,-.4978,0;3.4761,-.0036,0;;4.3408,-.5059,0;5.2081,-.0082,0;.868,1.5138,0;0,1.0057,0;-.9845,.8301,0;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;.8675,-1.4978,0;2.6012,-1.0032,0;2.6051,2.0109,0;4.3394,-1.0059,0;5.2095,.4918,0;1.19,1.8963,0;-1.0723,1.3223,0;-1.4767,.7423,0;-.8967,.3379,0;7.6497,3.1993,0;8.5144,2.697,0;8.3332,3.3805,0;5.9616,1.2888,0;6.4639,2.1535,0;5.7804,1.9723,0;5.1382,-1.1241,0;6.0029,-1.6264,0;5.3194,-1.8076,0;8.0121,1.8324,0;7.1474,2.3347,0;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 ChEBI182875_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182750-0000182999/ChEBI182875_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182750-0000182999/ChEBI182875_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182750-0000182999/ChEBI182875_s0.sdf

Formula	C₁₉H₂₅ClO₆
MW	384.86
InChIKey	BRELKNNWUMEGDN-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	51
Number_Heavy_Atoms	26
Number_Rings	2
Number_Bonds	52
Rotat_Bonds	9
Unbranched_Chain	2
Chiral_Centers	5
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	1.25
logP	1.6861
PSA	107.22
MR	98.1272
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-233.39499
PM7_Total_Energy_ev	-4709.32158
PM7_Electronic_Energy_ev	-37041.79122
PM7_Dipole_Debye	10.8782
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.856
PM7_LUMO_Energy_ev	-1.268
PM7_COSMO_Area_square_ang	385.6
PM7_COSMO_Volue_cubic_ang	453.57
PM7_Electron_Affinity_ev	1.268
PM7_Ionization_Energy_ev	8.856
PM7_Energy_Gap_ev	7.588
PM7_Global_Hardness_ev	3.794
PM7_Global_Softness_ev	0.2635740643120717
PM7_Chemical_Potential_ev	-5.062
PM7_Electronigativity_ev	5.062
PM7_Back_Donation_Energy_ev	-0.9485
PM7_Electrophilicity_ev	3.3768903531892462
OPENEYE_Name	(7~{S},8~{S})-5-chloro-3-[(~{E},3~{R},4~{S},5~{R})-3,4-dihydroxy-3,5-dimethyl-hept-1-enyl]-7,8-dihydroxy-7-methyl-8~{H}-isochromen-6-one
SMILES	C1=C(OC=C2C1=C(C(=O)C(C2O)(C)O)Cl)C=CC(C)(C(C(C)CC)O)O
Canonical_SMILES	CC[C@H]([C@@H]([C@@](/C=C/C1=CC2=C(Cl)C(=O)[C@@]([C@H](C2=CO1)O)(C)O)(O)C)O)C
InChI	1/C19H25ClO6/c1-5-10(2)15(21)18(3,24)7-6-11-8-12-13(9-26-11)16(22)19(4,25)17(23)14(12)20/h6-10,15-16,21-22,24-25H,5H2,1-4H3
InChI_3D	1S/C19H25ClO6/c1-5-10(2)15(21)18(3,24)7-6-11-8-12-13(9-26-11)16(22)19(4,25)17(23)14(12)20/h6-10,15-16,21-22,24-25H,5H2,1-4H3/b7-6+/t10-,15+,16+,18-,19+/m1/s1
AuxInfo	1/0/N:13,14,15,12,16,8,9,1,2,17,6,3,4,5,18,10,7,19,11,26,24,22,20,25,23,21/rA:51cCCCCCCCCCCCCCCCCCCCOOOOOOClHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;d2s3;d3;d1;s5;s6;w8;s4;s7s10;s11;;;;s13;s14s16;s17;s9s15s18;d7;s2s6;s10;s11;s18;s19;s5;s1;s2;s8;s9;s10;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s17;s18;s22;s23;s24;s25;/rC:2.6026,-.5032,0;2.6052,1.5109,0;1.736,-.0012,0;1.7374,1.0057,0;.868,-.4978,0;3.4761,-.0036,0;;4.3408,-.5059,0;5.2081,-.0082,0;.868,1.5138,0;0,1.0057,0;-.9845,.8301,0;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;.8675,-1.4978,0;2.6012,-1.0032,0;2.6051,2.0109,0;4.3394,-1.0059,0;5.2095,.4918,0;1.19,1.8963,0;-1.0723,1.3223,0;-1.4767,.7423,0;-.8967,.3379,0;7.6497,3.1993,0;8.5144,2.697,0;8.3332,3.3805,0;5.9616,1.2888,0;6.4639,2.1535,0;5.7804,1.9723,0;5.1382,-1.1241,0;6.0029,-1.6264,0;5.3194,-1.8076,0;8.0121,1.8324,0;7.1474,2.3347,0;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	ChEBI182875_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182750-0000182999/ChEBI182875_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182750-0000182999/ChEBI182875_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182750-0000182999/ChEBI182875_s0.sdf