CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI4920 (2057)

Formula C₂₀H₂₅ClO₇

MW 412.87

InChIKey VCAKAFVZYNRGKS-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 53

Number_Heavy_Atoms 28

Number_Rings 3

Number_Bonds 55

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 7

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 -0.05

logP 1.0039

PSA 113.29

MR 101.417

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -283.50194

PM7_Total_Energy_ev -5127.79644

PM7_Electronic_Energy_ev -45997.03463

PM7_Dipole_Debye 2.46945

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.028

PM7_LUMO_Energy_ev -0.523

PM7_COSMO_Area_square_ang 352.59

PM7_COSMO_Volue_cubic_ang 471.31

PM7_Electron_Affinity_ev 0.523

PM7_Ionization_Energy_ev 10.028

PM7_Energy_Gap_ev 9.505

PM7_Global_Hardness_ev 4.7525

PM7_Global_Softness_ev 0.21041557075223566

PM7_Chemical_Potential_ev -5.2755

PM7_Electronigativity_ev 5.2755

PM7_Back_Donation_Energy_ev -1.188125

PM7_Electrophilicity_ev 2.928027380326144

OPENEYE_Name [(3~{a}~{R},4~{R},6~{R},6~{a}~{R},7~{R},9~{a}~{S},9~{b}~{S})-6-(chloromethyl)-6,7,9~{a}-trihydroxy-9-methyl-3-methylene-2-oxo-3~{a},4,5,6~{a},7,9~{b}-hexahydroazuleno[4,5-b]furan-4-yl] (~{Z})-2-methylbut-2-enoate

SMILES C1=C(C2(C(C1O)C(CC(C3C2OC(=O)C3=C)OC(=O)C(=CC)C)(CCl)O)O)C

Canonical_SMILES C/C=C(C(=O)O[C@@H]1C[C@](O)(CCl)[C@H]2[C@]([C@@H]3[C@@H]1C(=C)C(=O)O3)(O)C(=C[C@H]2O)C)/C

InChI 1/C20H25ClO7/c1-5-9(2)17(23)27-13-7-19(25,8-21)15-12(22)6-10(3)20(15,26)16-14(13)11(4)18(24)28-16/h5-6,12-16,22,25-26H,4,7-8H2,1-3H3

InChI_3D 1S/C20H25ClO7/c1-5-9(2)17(23)27-13-7-19(25,8-21)15-12(22)6-10(3)20(15,26)16-14(13)11(4)18(24)28-16/h5-6,12-16,22,25-26H,4,7-8H2,1-3H3/b9-5-/t12-,13-,14-,15+,16+,19+,20-/m1/s1

AuxInfo 1/0/N:18,19,17,5,6,1,9,20,7,2,3,10,14,11,12,13,8,4,16,15,28,24,22,21,26,25,27,23/rA:53cCCCCCCCCCCCCCCCCCCCCOOOOOOOClHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s3;d3;;w6;s7;;s1;s3;s10;s11;s9s11;s2s12s13;s9s12;s2;s6;s7;s16;d4;d8;s4s13;s10;s15;s16;s8s14;s20;s1;s5;s5;s6;s9;s9;s10;s11;s12;s13;s14;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s24;s25;s26;/rC:2.0502,-2.7917,0;1.0708,-3.0611,0;-2.0725,-1.7898,0;-2.019,-2.8023,0;-2.9114,-1.2455,0;-2.4251,2.1497,0;-1.9199,1.2867,0;-2.4148,.4177,0;;2.0965,-1.7773,0;-1.1263,-1.4261,0;1.1461,-1.4195,0;-.4879,-2.2137,0;-.9097,-.4394,0;.5121,-2.2129,0;.9159,-.4326,0;.4544,-4.6989,0;-1.9302,3.0187,0;-.92,1.2926,0;1.294,1.2761,0;-2.7958,-3.4321,0;-3.4148,.4118,0;-1.0396,-3.064,0;3.0852,-1.9272,0;-.3173,-3.7539,0;1.9159,-.4269,0;-1.9097,-.4453,0;1.5101,2.2524,0;2.4409,-3.1038,0;-2.8855,-.7462,0;-3.3568,-1.4727,0;-2.9251,2.1468,0;-.313,.3899,0;.3096,.3926,0;2.2227,-1.2935,0;-.6398,-1.3109,0;.6584,-1.3092,0;-.9872,-2.2401,0;-1.0227,.0477,0;.9224,-4.8751,0;-.0136,-4.5228,0;.2783,-5.1669,0;-1.4957,2.7713,0;-2.3647,3.2661,0;-1.6828,3.4532,0;-.917,.7926,0;-.9229,1.7926,0;-.42,1.2956,0;.8058,1.3841,0;1.7822,1.168,0;3.2675,-2.3927,0;-.8171,-3.7688,0;2.1634,.0075,0;

Duplicates ChEBI4920

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/ChEBI4920.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/ChEBI4920.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/ChEBI4920.sdf

Formula	C₂₀H₂₅ClO₇
MW	412.87
InChIKey	VCAKAFVZYNRGKS-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	53
Number_Heavy_Atoms	28
Number_Rings	3
Number_Bonds	55
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	7
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	-0.05
logP	1.0039
PSA	113.29
MR	101.417
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-283.50194
PM7_Total_Energy_ev	-5127.79644
PM7_Electronic_Energy_ev	-45997.03463
PM7_Dipole_Debye	2.46945
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.028
PM7_LUMO_Energy_ev	-0.523
PM7_COSMO_Area_square_ang	352.59
PM7_COSMO_Volue_cubic_ang	471.31
PM7_Electron_Affinity_ev	0.523
PM7_Ionization_Energy_ev	10.028
PM7_Energy_Gap_ev	9.505
PM7_Global_Hardness_ev	4.7525
PM7_Global_Softness_ev	0.21041557075223566
PM7_Chemical_Potential_ev	-5.2755
PM7_Electronigativity_ev	5.2755
PM7_Back_Donation_Energy_ev	-1.188125
PM7_Electrophilicity_ev	2.928027380326144
OPENEYE_Name	[(3~{a}~{R},4~{R},6~{R},6~{a}~{R},7~{R},9~{a}~{S},9~{b}~{S})-6-(chloromethyl)-6,7,9~{a}-trihydroxy-9-methyl-3-methylene-2-oxo-3~{a},4,5,6~{a},7,9~{b}-hexahydroazuleno[4,5-b]furan-4-yl] (~{Z})-2-methylbut-2-enoate
SMILES	C1=C(C2(C(C1O)C(CC(C3C2OC(=O)C3=C)OC(=O)C(=CC)C)(CCl)O)O)C
Canonical_SMILES	C/C=C(C(=O)O[C@@H]1C[C@](O)(CCl)[C@H]2[C@]([C@@H]3[C@@H]1C(=C)C(=O)O3)(O)C(=C[C@H]2O)C)/C
InChI	1/C20H25ClO7/c1-5-9(2)17(23)27-13-7-19(25,8-21)15-12(22)6-10(3)20(15,26)16-14(13)11(4)18(24)28-16/h5-6,12-16,22,25-26H,4,7-8H2,1-3H3
InChI_3D	1S/C20H25ClO7/c1-5-9(2)17(23)27-13-7-19(25,8-21)15-12(22)6-10(3)20(15,26)16-14(13)11(4)18(24)28-16/h5-6,12-16,22,25-26H,4,7-8H2,1-3H3/b9-5-/t12-,13-,14-,15+,16+,19+,20-/m1/s1
AuxInfo	1/0/N:18,19,17,5,6,1,9,20,7,2,3,10,14,11,12,13,8,4,16,15,28,24,22,21,26,25,27,23/rA:53cCCCCCCCCCCCCCCCCCCCCOOOOOOOClHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s3;d3;;w6;s7;;s1;s3;s10;s11;s9s11;s2s12s13;s9s12;s2;s6;s7;s16;d4;d8;s4s13;s10;s15;s16;s8s14;s20;s1;s5;s5;s6;s9;s9;s10;s11;s12;s13;s14;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s24;s25;s26;/rC:2.0502,-2.7917,0;1.0708,-3.0611,0;-2.0725,-1.7898,0;-2.019,-2.8023,0;-2.9114,-1.2455,0;-2.4251,2.1497,0;-1.9199,1.2867,0;-2.4148,.4177,0;;2.0965,-1.7773,0;-1.1263,-1.4261,0;1.1461,-1.4195,0;-.4879,-2.2137,0;-.9097,-.4394,0;.5121,-2.2129,0;.9159,-.4326,0;.4544,-4.6989,0;-1.9302,3.0187,0;-.92,1.2926,0;1.294,1.2761,0;-2.7958,-3.4321,0;-3.4148,.4118,0;-1.0396,-3.064,0;3.0852,-1.9272,0;-.3173,-3.7539,0;1.9159,-.4269,0;-1.9097,-.4453,0;1.5101,2.2524,0;2.4409,-3.1038,0;-2.8855,-.7462,0;-3.3568,-1.4727,0;-2.9251,2.1468,0;-.313,.3899,0;.3096,.3926,0;2.2227,-1.2935,0;-.6398,-1.3109,0;.6584,-1.3092,0;-.9872,-2.2401,0;-1.0227,.0477,0;.9224,-4.8751,0;-.0136,-4.5228,0;.2783,-5.1669,0;-1.4957,2.7713,0;-2.3647,3.2661,0;-1.6828,3.4532,0;-.917,.7926,0;-.9229,1.7926,0;-.42,1.2956,0;.8058,1.3841,0;1.7822,1.168,0;3.2675,-2.3927,0;-.8171,-3.7688,0;2.1634,.0075,0;
Duplicates	ChEBI4920
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/ChEBI4920.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/ChEBI4920.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/ChEBI4920.sdf