CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI178472_s0 (94609)

Formula C₂₀H₂₉ClO₇

MW 416.9

InChIKey IYBZGGXFPLMHRX-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 57

Number_Heavy_Atoms 28

Number_Rings 3

Number_Bonds 59

Rotat_Bonds 7

Unbranched_Chain 1

Chiral_Centers 8

ONatoms 7

HB_Donor 3

HB_Acceptor 5

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 1.84

logP 1.6554

PSA 113.29

MR 102.105

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -335.3367

PM7_Total_Energy_ev -5183.31791

PM7_Electronic_Energy_ev -48661.28964

PM7_Dipole_Debye 4.40304

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.443

PM7_LUMO_Energy_ev -1.041

PM7_COSMO_Area_square_ang 356.68

PM7_COSMO_Volue_cubic_ang 488.86

PM7_Electron_Affinity_ev 1.041

PM7_Ionization_Energy_ev 10.443

PM7_Energy_Gap_ev 9.402

PM7_Global_Hardness_ev 4.701

PM7_Global_Softness_ev 0.21272069772388855

PM7_Chemical_Potential_ev -5.742

PM7_Electronigativity_ev 5.742

PM7_Back_Donation_Energy_ev -1.17525

PM7_Electrophilicity_ev 3.5067606892150605

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

SMILES C1(=C2C(C3(C(CCC(C3C)O)CC2(OC1=O)O)C)OC(=O)C(C)(C(C)Cl)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@]1(C2)O

InChI 1/C20H29ClO7/c1-9-14-15(27-17(24)19(5,25)11(3)21)18(4)10(2)13(22)7-6-12(18)8-20(14,26)28-16(9)23/h10-13,15,22,25-26H,6-8H2,1-5H3

InChI_3D 1S/C20H29ClO7/c1-9-14-15(27-17(24)19(5,25)11(3)21)18(4)10(2)13(22)7-6-12(18)8-20(14,26)28-16(9)23/h10-13,15,22,25-26H,6-8H2,1-5H3/t10-,11+,12-,13+,15+,18-,19+,20-/m0/s1

AuxInfo 1/0/N:14,15,17,16,18,5,6,7,1,10,19,9,11,2,8,3,4,13,20,12,28,24,21,22,26,25,27,23/rA:57cCCCCCCCCCCCCCCCCCCCCOOOOOOOClHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;s5;;s2;s5s7;;s6s10;s2s7;s8s9s10;s1;s10;s13;;;s17;s4s18s19;d3;d4;s3s12;s11;s12;s20;s4s8;s19;s5;s5;s6;s6;s7;s7;s8;s9;s10;s11;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s24;s25;s26;/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;2.6071,-.5099,0;1.7499,1.0008,0;.8671,-.5065,0;;3.4876,.9907,0;1.744,-.0048,0;4.7472,-1.2721,0;1.5066,-1.2753,0;.8804,.4994,0;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;3.6781,2.7303,0;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;2.2833,-.8909,0;2.1821,.7493,0;.5439,-.888,0;-.492,.0893,0;5.2228,-1.1179,0;4.2715,-1.4262,0;4.9013,-1.7477,0;1.1222,-1.595,0;1.8263,-1.6597,0;1.891,-.9556,0;.6283,.0677,0;.4486,.7516,0;1.1326,.9312,0;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;4.1358,2.9317,0;5.1421,-4.2531,0;

Duplicates ChEBI178472_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178250-0000178499/ChEBI178472_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178250-0000178499/ChEBI178472_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178250-0000178499/ChEBI178472_s0.sdf

Formula	C₂₀H₂₉ClO₇
MW	416.9
InChIKey	IYBZGGXFPLMHRX-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	57
Number_Heavy_Atoms	28
Number_Rings	3
Number_Bonds	59
Rotat_Bonds	7
Unbranched_Chain	1
Chiral_Centers	8
ONatoms	7
HB_Donor	3
HB_Acceptor	5
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	1.84
logP	1.6554
PSA	113.29
MR	102.105
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-335.3367
PM7_Total_Energy_ev	-5183.31791
PM7_Electronic_Energy_ev	-48661.28964
PM7_Dipole_Debye	4.40304
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.443
PM7_LUMO_Energy_ev	-1.041
PM7_COSMO_Area_square_ang	356.68
PM7_COSMO_Volue_cubic_ang	488.86
PM7_Electron_Affinity_ev	1.041
PM7_Ionization_Energy_ev	10.443
PM7_Energy_Gap_ev	9.402
PM7_Global_Hardness_ev	4.701
PM7_Global_Softness_ev	0.21272069772388855
PM7_Chemical_Potential_ev	-5.742
PM7_Electronigativity_ev	5.742
PM7_Back_Donation_Energy_ev	-1.17525
PM7_Electrophilicity_ev	3.5067606892150605
OPENEYE_Name	[(4~{S},4~{a}~{R},5~{R},6~{R},8~{a}~{S},9~{a}~{S})-6,9~{a}-dihydroxy-3,4~{a},5-trimethyl-2-oxo-5,6,7,8,8~{a},9-hexahydro-4~{H}-benzo[f]benzofuran-4-yl] (2~{S},3~{R})-3-chloro-2-hydroxy-2-methyl-butanoate
SMILES	C1(=C2C(C3(C(CCC(C3C)O)CC2(OC1=O)O)C)OC(=O)C(C)(C(C)Cl)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@]1(C2)O
InChI	1/C20H29ClO7/c1-9-14-15(27-17(24)19(5,25)11(3)21)18(4)10(2)13(22)7-6-12(18)8-20(14,26)28-16(9)23/h10-13,15,22,25-26H,6-8H2,1-5H3
InChI_3D	1S/C20H29ClO7/c1-9-14-15(27-17(24)19(5,25)11(3)21)18(4)10(2)13(22)7-6-12(18)8-20(14,26)28-16(9)23/h10-13,15,22,25-26H,6-8H2,1-5H3/t10-,11+,12-,13+,15+,18-,19+,20-/m0/s1
AuxInfo	1/0/N:14,15,17,16,18,5,6,7,1,10,19,9,11,2,8,3,4,13,20,12,28,24,21,22,26,25,27,23/rA:57cCCCCCCCCCCCCCCCCCCCCOOOOOOOClHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;s5;;s2;s5s7;;s6s10;s2s7;s8s9s10;s1;s10;s13;;;s17;s4s18s19;d3;d4;s3s12;s11;s12;s20;s4s8;s19;s5;s5;s6;s6;s7;s7;s8;s9;s10;s11;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s24;s25;s26;/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;2.6071,-.5099,0;1.7499,1.0008,0;.8671,-.5065,0;;3.4876,.9907,0;1.744,-.0048,0;4.7472,-1.2721,0;1.5066,-1.2753,0;.8804,.4994,0;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;3.6781,2.7303,0;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;2.2833,-.8909,0;2.1821,.7493,0;.5439,-.888,0;-.492,.0893,0;5.2228,-1.1179,0;4.2715,-1.4262,0;4.9013,-1.7477,0;1.1222,-1.595,0;1.8263,-1.6597,0;1.891,-.9556,0;.6283,.0677,0;.4486,.7516,0;1.1326,.9312,0;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;4.1358,2.9317,0;5.1421,-4.2531,0;
Duplicates	ChEBI178472_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178250-0000178499/ChEBI178472_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178250-0000178499/ChEBI178472_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178250-0000178499/ChEBI178472_s0.sdf