CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI2439 (601)

Formula C₁₉H₂₃ClO₇

MW 398.84

InChIKey RFRUYYQMUJRBAN-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 50

Number_Heavy_Atoms 27

Number_Rings 4

Number_Bonds 53

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 8

ONatoms 7

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP -0.47

logP 0.7117

PSA 105.59

MR 94.8936

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -243.33587

PM7_Total_Energy_ev -4976.53239

PM7_Electronic_Energy_ev -41596.14571

PM7_Dipole_Debye 5.97752

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.274

PM7_LUMO_Energy_ev -0.394

PM7_COSMO_Area_square_ang 357.32

PM7_COSMO_Volue_cubic_ang 455.51

PM7_Electron_Affinity_ev 0.394

PM7_Ionization_Energy_ev 10.274

PM7_Energy_Gap_ev 9.88

PM7_Global_Hardness_ev 4.94

PM7_Global_Softness_ev 0.20242914979757085

PM7_Chemical_Potential_ev -5.334

PM7_Electronigativity_ev 5.334

PM7_Back_Donation_Energy_ev -1.235

PM7_Electrophilicity_ev 2.879712145748988

OPENEYE_Name [(3~{a}~{R},4~{S},6~{a}~{R},8~{S},9~{S},9~{a}~{S},9~{b}~{S})-8-hydroxy-3,6-dimethylene-2-oxo-spiro[3~{a},4,5,6~{a},7,8,9~{a},9~{b}-octahydroazuleno[4,5-b]furan-9,2'-oxirane]-4-yl] (2~{S})-3-chloro-2-hydroxy-2-methyl-propanoate

SMILES C1(=C)C(=O)OC2C1C(CC(=C)C3C2C4(CO4)C(C3)O)OC(=O)C(C)(CCl)O

Canonical_SMILES ClC[C@](C(=O)O[C@H]1CC(=C)[C@H]2[C@@H]([C@@H]3[C@@H]1C(=C)C(=O)O3)[C@]1([C@H](C2)O)OC1)(O)C

InChI 1/C19H23ClO7/c1-8-4-11(26-17(23)18(3,24)6-20)13-9(2)16(22)27-15(13)14-10(8)5-12(21)19(14)7-25-19/h10-15,21,24H,1-2,4-7H2,3H3

InChI_3D 1S/C19H23ClO7/c1-8-4-11(26-17(23)18(3,24)6-20)13-9(2)16(22)27-15(13)14-10(8)5-12(21)19(14)7-25-19/h10-15,21,24H,1-2,4-7H2,3H3/t10-,11-,12-,13+,14-,15-,18+,19-/m0/s1

AuxInfo 1/0/N:5,4,17,7,8,18,9,3,1,11,14,15,10,12,13,2,6,19,16,27,24,20,21,25,23,26,22/rA:50cCCCCCCCCCCCCCCCCCCCOOOOOOOClHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;;d1;d3;;s3;;;s1;s3s8;s11;s10s12;s7s10;s8;s9s12s15;;;s6s17s18;d2;d6;s2s13;s9s16;s15;s19;s6s14;s18;s4;s4;s5;s5;s7;s7;s8;s8;s9;s9;s10;s11;s12;s13;s14;s15;s17;s17;s17;s18;s18;s24;s25;/rC:;-.309,-.9511,0;3.2379,.2014,0;-.5878,.809,0;4.189,.5104,0;.4508,2.1724,0;2.5469,.9242,0;3.8568,-1.4475,0;2.2745,-3.2585,0;1,0,0;3.1037,-.7895,0;2.2453,-1.3024,0;1.309,-.9511,0;1.5509,.8346,0;3.4637,-2.367,0;2.4678,-2.2774,0;.5881,3.58,0;1.9957,3.4427,0;1.2233,2.8076,0;-1.2601,-1.2601,0;-.4854,2.5238,0;.5,-1.5388,0;1.5214,-2.6006,0;5.136,-2.8828,0;1.8584,2.0351,0;.6147,1.1859,0;2.7681,4.0778,0;-1.085,.7568,0;-.3844,1.2658,0;4.2929,.9995,0;4.5606,.1759,0;2.3924,1.3997,0;2.9761,1.1807,0;4.1446,-1.0386,0;4.2935,-1.691,0;2.7409,-3.4389,0;2.0159,-3.6864,0;1.4955,-.0671,0;2.6864,-.5141,0;2.705,-1.4989,0;1.3761,-1.4465,0;1.618,1.33,0;3.3671,-2.8576,0;.9744,3.8975,0;.2019,3.2624,0;.2706,3.9662,0;2.3132,3.0565,0;1.6781,3.8289,0;5.2473,-3.3703,0;2.3516,2.117,0;

Duplicates ChEBI2439

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/ChEBI2439.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/ChEBI2439.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/ChEBI2439.sdf

Formula	C₁₉H₂₃ClO₇
MW	398.84
InChIKey	RFRUYYQMUJRBAN-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	50
Number_Heavy_Atoms	27
Number_Rings	4
Number_Bonds	53
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	8
ONatoms	7
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	-0.47
logP	0.7117
PSA	105.59
MR	94.8936
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-243.33587
PM7_Total_Energy_ev	-4976.53239
PM7_Electronic_Energy_ev	-41596.14571
PM7_Dipole_Debye	5.97752
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.274
PM7_LUMO_Energy_ev	-0.394
PM7_COSMO_Area_square_ang	357.32
PM7_COSMO_Volue_cubic_ang	455.51
PM7_Electron_Affinity_ev	0.394
PM7_Ionization_Energy_ev	10.274
PM7_Energy_Gap_ev	9.88
PM7_Global_Hardness_ev	4.94
PM7_Global_Softness_ev	0.20242914979757085
PM7_Chemical_Potential_ev	-5.334
PM7_Electronigativity_ev	5.334
PM7_Back_Donation_Energy_ev	-1.235
PM7_Electrophilicity_ev	2.879712145748988
OPENEYE_Name	[(3~{a}~{R},4~{S},6~{a}~{R},8~{S},9~{S},9~{a}~{S},9~{b}~{S})-8-hydroxy-3,6-dimethylene-2-oxo-spiro[3~{a},4,5,6~{a},7,8,9~{a},9~{b}-octahydroazuleno[4,5-b]furan-9,2'-oxirane]-4-yl] (2~{S})-3-chloro-2-hydroxy-2-methyl-propanoate
SMILES	C1(=C)C(=O)OC2C1C(CC(=C)C3C2C4(CO4)C(C3)O)OC(=O)C(C)(CCl)O
Canonical_SMILES	ClC[C@](C(=O)O[C@H]1CC(=C)[C@H]2[C@@H]([C@@H]3[C@@H]1C(=C)C(=O)O3)[C@]1([C@H](C2)O)OC1)(O)C
InChI	1/C19H23ClO7/c1-8-4-11(26-17(23)18(3,24)6-20)13-9(2)16(22)27-15(13)14-10(8)5-12(21)19(14)7-25-19/h10-15,21,24H,1-2,4-7H2,3H3
InChI_3D	1S/C19H23ClO7/c1-8-4-11(26-17(23)18(3,24)6-20)13-9(2)16(22)27-15(13)14-10(8)5-12(21)19(14)7-25-19/h10-15,21,24H,1-2,4-7H2,3H3/t10-,11-,12-,13+,14-,15-,18+,19-/m0/s1
AuxInfo	1/0/N:5,4,17,7,8,18,9,3,1,11,14,15,10,12,13,2,6,19,16,27,24,20,21,25,23,26,22/rA:50cCCCCCCCCCCCCCCCCCCCOOOOOOOClHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;;d1;d3;;s3;;;s1;s3s8;s11;s10s12;s7s10;s8;s9s12s15;;;s6s17s18;d2;d6;s2s13;s9s16;s15;s19;s6s14;s18;s4;s4;s5;s5;s7;s7;s8;s8;s9;s9;s10;s11;s12;s13;s14;s15;s17;s17;s17;s18;s18;s24;s25;/rC:;-.309,-.9511,0;3.2379,.2014,0;-.5878,.809,0;4.189,.5104,0;.4508,2.1724,0;2.5469,.9242,0;3.8568,-1.4475,0;2.2745,-3.2585,0;1,0,0;3.1037,-.7895,0;2.2453,-1.3024,0;1.309,-.9511,0;1.5509,.8346,0;3.4637,-2.367,0;2.4678,-2.2774,0;.5881,3.58,0;1.9957,3.4427,0;1.2233,2.8076,0;-1.2601,-1.2601,0;-.4854,2.5238,0;.5,-1.5388,0;1.5214,-2.6006,0;5.136,-2.8828,0;1.8584,2.0351,0;.6147,1.1859,0;2.7681,4.0778,0;-1.085,.7568,0;-.3844,1.2658,0;4.2929,.9995,0;4.5606,.1759,0;2.3924,1.3997,0;2.9761,1.1807,0;4.1446,-1.0386,0;4.2935,-1.691,0;2.7409,-3.4389,0;2.0159,-3.6864,0;1.4955,-.0671,0;2.6864,-.5141,0;2.705,-1.4989,0;1.3761,-1.4465,0;1.618,1.33,0;3.3671,-2.8576,0;.9744,3.8975,0;.2019,3.2624,0;.2706,3.9662,0;2.3132,3.0565,0;1.6781,3.8289,0;5.2473,-3.3703,0;2.3516,2.117,0;
Duplicates	ChEBI2439
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/ChEBI2439.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/ChEBI2439.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/ChEBI2439.sdf