CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI195182_s0 (108374)

Formula C₂₀H₂₉ClO₆

MW 400.9

InChIKey GDXCVSFALPNRCV-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 56

Number_Heavy_Atoms 27

Number_Rings 3

Number_Bonds 58

Rotat_Bonds 6

Unbranched_Chain 1

Chiral_Centers 8

ONatoms 6

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 2.31

logP 2.3354

PSA 93.06

MR 100.906

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -282.3166

PM7_Total_Energy_ev -4887.67447

PM7_Electronic_Energy_ev -44128.20828

PM7_Dipole_Debye 6.27953

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.226

PM7_LUMO_Energy_ev -0.488

PM7_COSMO_Area_square_ang 359.35

PM7_COSMO_Volue_cubic_ang 478.17

PM7_Electron_Affinity_ev 0.488

PM7_Ionization_Energy_ev 10.226

PM7_Energy_Gap_ev 9.738

PM7_Global_Hardness_ev 4.869

PM7_Global_Softness_ev 0.20538098172109262

PM7_Chemical_Potential_ev -5.357

PM7_Electronigativity_ev 5.357

PM7_Back_Donation_Energy_ev -1.21725

PM7_Electrophilicity_ev 2.946955124255494

OPENEYE_Name [(4~{S},4~{a}~{R},5~{R},6~{R},8~{a}~{S},9~{a}~{R})-6-hydroxy-3,4~{a},5-trimethyl-2-oxo-4,5,6,7,8,8~{a},9,9~{a}-octahydrobenzo[f]benzofuran-4-yl] (2~{S},3~{R})-3-chloro-2-hydroxy-2-methyl-butanoate

SMILES C1(=C2C(CC3CCC(C(C3(C2OC(=O)C(C)(C(C)Cl)O)C)C)O)OC1=O)C

Canonical_SMILES O[C@@H]1CC[C@@H]2[C@@]([C@H]1C)(C)[C@H](OC(=O)[C@@]([C@H](Cl)C)(O)C)C1=C(C)C(=O)O[C@@H]1C2

InChI 1/C20H29ClO6/c1-9-15-14(26-17(9)23)8-12-6-7-13(22)10(2)19(12,4)16(15)27-18(24)20(5,25)11(3)21/h10-14,16,22,25H,6-8H2,1-5H3

InChI_3D 1S/C20H29ClO6/c1-9-15-14(26-17(9)23)8-12-6-7-13(22)10(2)19(12,4)16(15)27-18(24)20(5,25)11(3)21/h10-14,16,22,25H,6-8H2,1-5H3/t10-,11+,12-,13+,14+,16+,19-,20+/m0/s1

AuxInfo 1/0/N:14,15,17,16,18,5,6,7,1,11,19,10,12,8,2,9,3,4,13,20,27,24,21,22,25,23,26/rA:56cCCCCCCCCCCCCCCCCCCCCOOOOOOClHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;s5;;s2s7;s2;s5s7;;s6s11;s9s10s11;s1;s11;s13;;;s17;s4s18s19;d3;d4;s3s8;s12;s20;s4s9;s19;s5;s5;s6;s6;s7;s7;s8;s9;s10;s11;s12;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s24;s25;/rC:4.4389,-.3208,0;3.4868,-.0107,0;5.0282,.4889,0;3.3742,-2.7955,0;.8772,1.5129,0;.0051,1.0096,0;2.6189,1.5014,0;3.4876,.9907,0;2.6071,-.5099,0;1.7499,1.0008,0;.8671,-.5065,0;;1.744,-.0048,0;4.7472,-1.2721,0;1.9862,-1.8519,0;2.6129,.4901,0;2.4707,-4.8409,0;4.7821,-2.9285,0;3.2411,-4.2035,0;4.0116,-3.566,0;6.0282,.4882,0;2.3882,-2.9624,0;4.4402,1.2993,0;-.6069,-1.6414,0;4.6491,-4.3365,0;3.7227,-1.8582,0;3.8786,-4.974,0;.5568,1.8967,0;1.2004,1.8944,0;-.4876,.9245,0;-.1651,1.4798,0;2.2988,1.8855,0;2.9424,1.8826,0;3.542,1.4877,0;2.2833,-.8909,0;1.3153,.7536,0;.5439,-.888,0;-.492,.0893,0;5.2228,-1.1179,0;4.2715,-1.4262,0;4.9013,-1.7477,0;1.6018,-2.1717,0;2.3706,-1.5322,0;2.3059,-2.2363,0;2.3655,.9246,0;2.8604,.0556,0;3.0474,.7376,0;2.7894,-5.2262,0;2.1519,-4.4557,0;2.0854,-5.1597,0;4.4634,-2.5433,0;5.1008,-3.3138,0;5.1673,-2.6098,0;2.9224,-3.8182,0;-1.0997,-1.7257,0;5.1421,-4.2531,0;

Duplicates ChEBI195182_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195000-0000195249/ChEBI195182_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195000-0000195249/ChEBI195182_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195000-0000195249/ChEBI195182_s0.sdf

Formula	C₂₀H₂₉ClO₆
MW	400.9
InChIKey	GDXCVSFALPNRCV-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	56
Number_Heavy_Atoms	27
Number_Rings	3
Number_Bonds	58
Rotat_Bonds	6
Unbranched_Chain	1
Chiral_Centers	8
ONatoms	6
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	2.31
logP	2.3354
PSA	93.06
MR	100.906
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-282.3166
PM7_Total_Energy_ev	-4887.67447
PM7_Electronic_Energy_ev	-44128.20828
PM7_Dipole_Debye	6.27953
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.226
PM7_LUMO_Energy_ev	-0.488
PM7_COSMO_Area_square_ang	359.35
PM7_COSMO_Volue_cubic_ang	478.17
PM7_Electron_Affinity_ev	0.488
PM7_Ionization_Energy_ev	10.226
PM7_Energy_Gap_ev	9.738
PM7_Global_Hardness_ev	4.869
PM7_Global_Softness_ev	0.20538098172109262
PM7_Chemical_Potential_ev	-5.357
PM7_Electronigativity_ev	5.357
PM7_Back_Donation_Energy_ev	-1.21725
PM7_Electrophilicity_ev	2.946955124255494
OPENEYE_Name	[(4~{S},4~{a}~{R},5~{R},6~{R},8~{a}~{S},9~{a}~{R})-6-hydroxy-3,4~{a},5-trimethyl-2-oxo-4,5,6,7,8,8~{a},9,9~{a}-octahydrobenzo[f]benzofuran-4-yl] (2~{S},3~{R})-3-chloro-2-hydroxy-2-methyl-butanoate
SMILES	C1(=C2C(CC3CCC(C(C3(C2OC(=O)C(C)(C(C)Cl)O)C)C)O)OC1=O)C
Canonical_SMILES	O[C@@H]1CC[C@@H]2[C@@]([C@H]1C)(C)[C@H](OC(=O)[C@@]([C@H](Cl)C)(O)C)C1=C(C)C(=O)O[C@@H]1C2
InChI	1/C20H29ClO6/c1-9-15-14(26-17(9)23)8-12-6-7-13(22)10(2)19(12,4)16(15)27-18(24)20(5,25)11(3)21/h10-14,16,22,25H,6-8H2,1-5H3
InChI_3D	1S/C20H29ClO6/c1-9-15-14(26-17(9)23)8-12-6-7-13(22)10(2)19(12,4)16(15)27-18(24)20(5,25)11(3)21/h10-14,16,22,25H,6-8H2,1-5H3/t10-,11+,12-,13+,14+,16+,19-,20+/m0/s1
AuxInfo	1/0/N:14,15,17,16,18,5,6,7,1,11,19,10,12,8,2,9,3,4,13,20,27,24,21,22,25,23,26/rA:56cCCCCCCCCCCCCCCCCCCCCOOOOOOClHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;s5;;s2s7;s2;s5s7;;s6s11;s9s10s11;s1;s11;s13;;;s17;s4s18s19;d3;d4;s3s8;s12;s20;s4s9;s19;s5;s5;s6;s6;s7;s7;s8;s9;s10;s11;s12;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s24;s25;/rC:4.4389,-.3208,0;3.4868,-.0107,0;5.0282,.4889,0;3.3742,-2.7955,0;.8772,1.5129,0;.0051,1.0096,0;2.6189,1.5014,0;3.4876,.9907,0;2.6071,-.5099,0;1.7499,1.0008,0;.8671,-.5065,0;;1.744,-.0048,0;4.7472,-1.2721,0;1.9862,-1.8519,0;2.6129,.4901,0;2.4707,-4.8409,0;4.7821,-2.9285,0;3.2411,-4.2035,0;4.0116,-3.566,0;6.0282,.4882,0;2.3882,-2.9624,0;4.4402,1.2993,0;-.6069,-1.6414,0;4.6491,-4.3365,0;3.7227,-1.8582,0;3.8786,-4.974,0;.5568,1.8967,0;1.2004,1.8944,0;-.4876,.9245,0;-.1651,1.4798,0;2.2988,1.8855,0;2.9424,1.8826,0;3.542,1.4877,0;2.2833,-.8909,0;1.3153,.7536,0;.5439,-.888,0;-.492,.0893,0;5.2228,-1.1179,0;4.2715,-1.4262,0;4.9013,-1.7477,0;1.6018,-2.1717,0;2.3706,-1.5322,0;2.3059,-2.2363,0;2.3655,.9246,0;2.8604,.0556,0;3.0474,.7376,0;2.7894,-5.2262,0;2.1519,-4.4557,0;2.0854,-5.1597,0;4.4634,-2.5433,0;5.1008,-3.3138,0;5.1673,-2.6098,0;2.9224,-3.8182,0;-1.0997,-1.7257,0;5.1421,-4.2531,0;
Duplicates	ChEBI195182_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195000-0000195249/ChEBI195182_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195000-0000195249/ChEBI195182_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195000-0000195249/ChEBI195182_s0.sdf