CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI3627 (1406)

Formula C₁₉H₂₄Cl₂O₇

MW 435.3

InChIKey NUVAJKJDTZTFLK-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 52

Number_Heavy_Atoms 28

Number_Rings 3

Number_Bonds 54

Rotat_Bonds 8

Unbranched_Chain 2

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 -0.14

logP 0.9126

PSA 113.29

MR 101.88

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -296.15073

PM7_Total_Energy_ev -5258.5711

PM7_Electronic_Energy_ev -44869.05369

PM7_Dipole_Debye 5.68494

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.398

PM7_LUMO_Energy_ev -0.429

PM7_COSMO_Area_square_ang 380.05

PM7_COSMO_Volue_cubic_ang 489.23

PM7_Electron_Affinity_ev 0.429

PM7_Ionization_Energy_ev 10.398

PM7_Energy_Gap_ev 9.969

PM7_Global_Hardness_ev 4.9845

PM7_Global_Softness_ev 0.20062192797672784

PM7_Chemical_Potential_ev -5.4135

PM7_Electronigativity_ev 5.4135

PM7_Back_Donation_Energy_ev -1.246125

PM7_Electrophilicity_ev 2.9397113301233824

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

SMILES C1(=C)C(=O)OC2C1C(CC(=C)C3C2C(C(C3)O)(CCl)O)OC(=O)C(C)(CCl)O

Canonical_SMILES ClC[C@@]1(O)[C@H](O)C[C@@H]2[C@H]1[C@H]1OC(=O)C(=C)[C@@H]1[C@H](CC2=C)OC(=O)[C@@](CCl)(O)C

InChI 1/C19H24Cl2O7/c1-8-4-11(27-17(24)18(3,25)6-20)13-9(2)16(23)28-15(13)14-10(8)5-12(22)19(14,26)7-21/h10-15,22,25-26H,1-2,4-7H2,3H3

InChI_3D 1S/C19H24Cl2O7/c1-8-4-11(27-17(24)18(3,25)6-20)13-9(2)16(23)28-15(13)14-10(8)5-12(22)19(14,26)7-21/h10-15,22,25-26H,1-2,4-7H2,3H3/t10-,11-,12+,13+,14-,15-,18+,19+/m0/s1

AuxInfo 1/0/N:5,4,16,7,8,18,17,3,1,10,13,14,9,11,12,2,6,19,15,28,27,23,20,21,25,24,26,22/rA:52cCCCCCCCCCCCCCCCCCCCOOOOOOOClClHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;;d1;d3;;s3;;s1;s3s8;s10;s9s11;s7s9;s8;s11s14;;s15;;s6s16s18;d2;d6;s2s12;s14;s15;s19;s6s13;s17;s18;s4;s4;s5;s5;s7;s7;s8;s8;s9;s10;s11;s12;s13;s14;s16;s16;s16;s17;s17;s18;s18;s23;s24;s25;/rC:-2.0725,-1.7898,0;-2.019,-2.8023,0;.9159,-.4326,0;-2.9114,-1.2455,0;1.6939,.1957,0;-2.4148,.4177,0;;2.0965,-1.7773,0;-1.1263,-1.4261,0;1.1461,-1.4195,0;.5121,-2.2129,0;-.4879,-2.2137,0;-.9097,-.4394,0;2.0502,-2.7917,0;1.0708,-3.0611,0;-2.7889,1.7816,0;1.7087,-4.6907,0;-1.4251,2.1557,0;-1.9199,1.2867,0;-2.7958,-3.4321,0;-3.4148,.4118,0;-1.0396,-3.064,0;3.0485,-2.7327,0;.1828,-3.5209,0;-1.051,.7918,0;-1.9097,-.4453,0;2.0732,-5.6219,0;-.9302,3.0246,0;-3.3568,-1.4727,0;-2.8855,-.7462,0;1.6163,.6896,0;2.1604,.0159,0;-.313,.3899,0;.3096,.3926,0;2.2227,-1.2935,0;2.5909,-1.8522,0;-.6398,-1.3109,0;.6584,-1.3092,0;1.0116,-2.2358,0;-.2491,-2.653,0;-1.0227,.0477,0;2.1317,-3.285,0;-2.5415,2.216,0;-3.0364,1.3471,0;-3.2234,2.029,0;1.2431,-4.873,0;2.1743,-4.5084,0;-.9906,1.9082,0;-1.8596,2.4031,0;3.3236,-3.1502,0;.1599,-4.0204,0;-.6195,1.0444,0;

Duplicates ChEBI3627

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/ChEBI3627.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/ChEBI3627.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/ChEBI3627.sdf

Formula	C₁₉H₂₄Cl₂O₇
MW	435.3
InChIKey	NUVAJKJDTZTFLK-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	52
Number_Heavy_Atoms	28
Number_Rings	3
Number_Bonds	54
Rotat_Bonds	8
Unbranched_Chain	2
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	-0.14
logP	0.9126
PSA	113.29
MR	101.88
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-296.15073
PM7_Total_Energy_ev	-5258.5711
PM7_Electronic_Energy_ev	-44869.05369
PM7_Dipole_Debye	5.68494
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.398
PM7_LUMO_Energy_ev	-0.429
PM7_COSMO_Area_square_ang	380.05
PM7_COSMO_Volue_cubic_ang	489.23
PM7_Electron_Affinity_ev	0.429
PM7_Ionization_Energy_ev	10.398
PM7_Energy_Gap_ev	9.969
PM7_Global_Hardness_ev	4.9845
PM7_Global_Softness_ev	0.20062192797672784
PM7_Chemical_Potential_ev	-5.4135
PM7_Electronigativity_ev	5.4135
PM7_Back_Donation_Energy_ev	-1.246125
PM7_Electrophilicity_ev	2.9397113301233824
OPENEYE_Name	[(3~{a}~{R},4~{S},6~{a}~{R},8~{R},9~{S},9~{a}~{S},9~{b}~{S})-9-(chloromethyl)-8,9-dihydroxy-3,6-dimethylene-2-oxo-3~{a},4,5,6~{a},7,8,9~{a},9~{b}-octahydroazuleno[4,5-b]furan-4-yl] (2~{S})-3-chloro-2-hydroxy-2-methyl-propanoate
SMILES	C1(=C)C(=O)OC2C1C(CC(=C)C3C2C(C(C3)O)(CCl)O)OC(=O)C(C)(CCl)O
Canonical_SMILES	ClC[C@@]1(O)[C@H](O)C[C@@H]2[C@H]1[C@H]1OC(=O)C(=C)[C@@H]1[C@H](CC2=C)OC(=O)[C@@](CCl)(O)C
InChI	1/C19H24Cl2O7/c1-8-4-11(27-17(24)18(3,25)6-20)13-9(2)16(23)28-15(13)14-10(8)5-12(22)19(14,26)7-21/h10-15,22,25-26H,1-2,4-7H2,3H3
InChI_3D	1S/C19H24Cl2O7/c1-8-4-11(27-17(24)18(3,25)6-20)13-9(2)16(23)28-15(13)14-10(8)5-12(22)19(14,26)7-21/h10-15,22,25-26H,1-2,4-7H2,3H3/t10-,11-,12+,13+,14-,15-,18+,19+/m0/s1
AuxInfo	1/0/N:5,4,16,7,8,18,17,3,1,10,13,14,9,11,12,2,6,19,15,28,27,23,20,21,25,24,26,22/rA:52cCCCCCCCCCCCCCCCCCCCOOOOOOOClClHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;;d1;d3;;s3;;s1;s3s8;s10;s9s11;s7s9;s8;s11s14;;s15;;s6s16s18;d2;d6;s2s12;s14;s15;s19;s6s13;s17;s18;s4;s4;s5;s5;s7;s7;s8;s8;s9;s10;s11;s12;s13;s14;s16;s16;s16;s17;s17;s18;s18;s23;s24;s25;/rC:-2.0725,-1.7898,0;-2.019,-2.8023,0;.9159,-.4326,0;-2.9114,-1.2455,0;1.6939,.1957,0;-2.4148,.4177,0;;2.0965,-1.7773,0;-1.1263,-1.4261,0;1.1461,-1.4195,0;.5121,-2.2129,0;-.4879,-2.2137,0;-.9097,-.4394,0;2.0502,-2.7917,0;1.0708,-3.0611,0;-2.7889,1.7816,0;1.7087,-4.6907,0;-1.4251,2.1557,0;-1.9199,1.2867,0;-2.7958,-3.4321,0;-3.4148,.4118,0;-1.0396,-3.064,0;3.0485,-2.7327,0;.1828,-3.5209,0;-1.051,.7918,0;-1.9097,-.4453,0;2.0732,-5.6219,0;-.9302,3.0246,0;-3.3568,-1.4727,0;-2.8855,-.7462,0;1.6163,.6896,0;2.1604,.0159,0;-.313,.3899,0;.3096,.3926,0;2.2227,-1.2935,0;2.5909,-1.8522,0;-.6398,-1.3109,0;.6584,-1.3092,0;1.0116,-2.2358,0;-.2491,-2.653,0;-1.0227,.0477,0;2.1317,-3.285,0;-2.5415,2.216,0;-3.0364,1.3471,0;-3.2234,2.029,0;1.2431,-4.873,0;2.1743,-4.5084,0;-.9906,1.9082,0;-1.8596,2.4031,0;3.3236,-3.1502,0;.1599,-4.0204,0;-.6195,1.0444,0;
Duplicates	ChEBI3627
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/ChEBI3627.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/ChEBI3627.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/ChEBI3627.sdf