CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5186983 (2528867)

Formula C₂₂H₂₇ClO₇

MW 438.9

InChIKey XZGYZJUSQCVTRI-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 57

Number_Heavy_Atoms 30

Number_Rings 5

Number_Bonds 61

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 10

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 0.05

logP 1.6328

PSA 105.59

MR 107.239

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -270.7979

PM7_Total_Energy_ev -5400.07126

PM7_Electronic_Energy_ev -50911.37937

PM7_Dipole_Debye 6.39422

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.957

PM7_LUMO_Energy_ev -0.218

PM7_COSMO_Area_square_ang 362.45

PM7_COSMO_Volue_cubic_ang 495.34

PM7_Electron_Affinity_ev 0.218

PM7_Ionization_Energy_ev 9.957

PM7_Energy_Gap_ev 9.739

PM7_Global_Hardness_ev 4.8695

PM7_Global_Softness_ev 0.20535989321285553

PM7_Chemical_Potential_ev -5.0875

PM7_Electronigativity_ev 5.0875

PM7_Back_Donation_Energy_ev -1.217375

PM7_Electrophilicity_ev 2.6576297617825237

OPENEYE_Name [(1~{S},2~{S},6~{S},11~{S},12~{S},13~{S},14~{S},15~{S},16~{S},17~{R})-15-chloro-12,13-dihydroxy-9,12,16-trimethyl-3-methylene-8-oxo-7,18-dioxapentacyclo[12.3.1.0^{1,14}.0^{2,11}.0^{6,10}]octadec-9-en-17-yl] acetate

SMILES C1(=C2C3C(C(=C)CCC2OC1=O)C45C(C(C(C4(O5)C(C3(C)O)O)Cl)C)OC(=O)C)C

Canonical_SMILES CC(=O)O[C@@H]1[C@H](C)[C@@H]([C@]23[C@]1(O2)[C@@H]1C(=C)CC[C@H]2C(=C(C)C(=O)O2)[C@H]1[C@]([C@@H]3O)(C)O)Cl

InChI 1/C22H27ClO7/c1-8-6-7-12-13(9(2)18(25)29-12)15-14(8)21-17(28-11(4)24)10(3)16(23)22(21,30-21)19(26)20(15,5)27/h10,12,14-17,19,26-27H,1,6-7H2,2-5H3

InChI_3D 1S/C22H27ClO7/c1-8-6-7-12-13(9(2)18(25)29-12)15-14(8)21-17(28-11(4)24)10(3)16(23)22(21,30-21)19(26)20(15,5)27/h10,12,14-17,19,26-27H,1,6-7H2,2-5H3/t10-,12+,14-,15-,16+,17-,19+,20+,21+,22+/m1/s1

AuxInfo 1/0/N:5,19,21,20,22,7,8,4,1,12,6,10,2,11,9,15,13,3,14,18,16,17,30,24,23,27,28,29,25,26/rA:57cCCCCCCCCCCCCCCCCCCCCCCOOOOOOOClHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;d4;;s4;s7;s2;s2s8;s4s9;;s12;;s12;s11s13;s14s15s16;s9s14;s1;s6;s12;s18;d3;d6;s3s10;s16s17;s14;s18;s6s13;s15;s5;s5;s7;s7;s8;s8;s9;s10;s11;s12;s13;s14;s15;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s27;s28;/rC:;-.309,-.9511,0;1,0,0;-1.1921,-3.0172,0;-1.7799,-3.8262,0;-2.3461,-4.5606,0;-.2082,-3.1958,0;.5449,-2.5378,0;-1.273,-1.2171,0;.5,-1.5388,0;-1.666,-2.1366,0;-4.19,-2.779,0;-3.2345,-3.0737,0;-2.8656,-.5364,0;-4.205,-1.7791,0;-2.6589,-2.256,0;-3.2587,-1.4559,0;-1.8728,-.417,0;-1.0286,1.4158,0;-3.2046,-5.0735,0;-5.933,-2.6221,0;-2.3803,1.2578,0;1.5878,.809,0;-1.4727,-5.0476,0;1.309,-.9511,0;-3.6517,-2.3754,0;-3.8395,-.309,0;-.9807,.0348,0;-2.3611,-3.5607,0;-5.1978,-1.8985,0;-1.5766,-4.283,0;-2.2772,-3.774,0;.1963,-3.4897,0;-.4047,-3.6555,0;1.0268,-2.4048,0;.7818,-2.9781,0;-.944,-1.5936,0;.0597,-1.7758,0;-1.9659,-1.7366,0;-4.2867,-3.2696,0;-3.431,-3.5335,0;-2.8382,-.0371,0;-4.3163,-1.2916,0;-1.4331,1.1219,0;-.6241,1.7097,0;-1.3225,1.8203,0;-2.9481,-5.5027,0;-3.461,-4.6443,0;-3.6338,-5.33,0;-5.9778,-3.1201,0;-5.8882,-2.1241,0;-6.431,-2.5773,0;-2.8588,1.1129,0;-1.9018,1.4028,0;-2.5253,1.7364,0;-3.9844,.1695,0;-.562,-.2386,0;

Duplicates CHEMBL5186983

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186750-0005186999/CHEMBL5186983.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186750-0005186999/CHEMBL5186983.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186750-0005186999/CHEMBL5186983.sdf

Formula	C₂₂H₂₇ClO₇
MW	438.9
InChIKey	XZGYZJUSQCVTRI-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	57
Number_Heavy_Atoms	30
Number_Rings	5
Number_Bonds	61
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	10
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	0.05
logP	1.6328
PSA	105.59
MR	107.239
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-270.7979
PM7_Total_Energy_ev	-5400.07126
PM7_Electronic_Energy_ev	-50911.37937
PM7_Dipole_Debye	6.39422
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.957
PM7_LUMO_Energy_ev	-0.218
PM7_COSMO_Area_square_ang	362.45
PM7_COSMO_Volue_cubic_ang	495.34
PM7_Electron_Affinity_ev	0.218
PM7_Ionization_Energy_ev	9.957
PM7_Energy_Gap_ev	9.739
PM7_Global_Hardness_ev	4.8695
PM7_Global_Softness_ev	0.20535989321285553
PM7_Chemical_Potential_ev	-5.0875
PM7_Electronigativity_ev	5.0875
PM7_Back_Donation_Energy_ev	-1.217375
PM7_Electrophilicity_ev	2.6576297617825237
OPENEYE_Name	[(1~{S},2~{S},6~{S},11~{S},12~{S},13~{S},14~{S},15~{S},16~{S},17~{R})-15-chloro-12,13-dihydroxy-9,12,16-trimethyl-3-methylene-8-oxo-7,18-dioxapentacyclo[12.3.1.0^{1,14}.0^{2,11}.0^{6,10}]octadec-9-en-17-yl] acetate
SMILES	C1(=C2C3C(C(=C)CCC2OC1=O)C45C(C(C(C4(O5)C(C3(C)O)O)Cl)C)OC(=O)C)C
Canonical_SMILES	CC(=O)O[C@@H]1[C@H](C)[C@@H]([C@]23[C@]1(O2)[C@@H]1C(=C)CC[C@H]2C(=C(C)C(=O)O2)[C@H]1[C@]([C@@H]3O)(C)O)Cl
InChI	1/C22H27ClO7/c1-8-6-7-12-13(9(2)18(25)29-12)15-14(8)21-17(28-11(4)24)10(3)16(23)22(21,30-21)19(26)20(15,5)27/h10,12,14-17,19,26-27H,1,6-7H2,2-5H3
InChI_3D	1S/C22H27ClO7/c1-8-6-7-12-13(9(2)18(25)29-12)15-14(8)21-17(28-11(4)24)10(3)16(23)22(21,30-21)19(26)20(15,5)27/h10,12,14-17,19,26-27H,1,6-7H2,2-5H3/t10-,12+,14-,15-,16+,17-,19+,20+,21+,22+/m1/s1
AuxInfo	1/0/N:5,19,21,20,22,7,8,4,1,12,6,10,2,11,9,15,13,3,14,18,16,17,30,24,23,27,28,29,25,26/rA:57cCCCCCCCCCCCCCCCCCCCCCCOOOOOOOClHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;d4;;s4;s7;s2;s2s8;s4s9;;s12;;s12;s11s13;s14s15s16;s9s14;s1;s6;s12;s18;d3;d6;s3s10;s16s17;s14;s18;s6s13;s15;s5;s5;s7;s7;s8;s8;s9;s10;s11;s12;s13;s14;s15;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s27;s28;/rC:;-.309,-.9511,0;1,0,0;-1.1921,-3.0172,0;-1.7799,-3.8262,0;-2.3461,-4.5606,0;-.2082,-3.1958,0;.5449,-2.5378,0;-1.273,-1.2171,0;.5,-1.5388,0;-1.666,-2.1366,0;-4.19,-2.779,0;-3.2345,-3.0737,0;-2.8656,-.5364,0;-4.205,-1.7791,0;-2.6589,-2.256,0;-3.2587,-1.4559,0;-1.8728,-.417,0;-1.0286,1.4158,0;-3.2046,-5.0735,0;-5.933,-2.6221,0;-2.3803,1.2578,0;1.5878,.809,0;-1.4727,-5.0476,0;1.309,-.9511,0;-3.6517,-2.3754,0;-3.8395,-.309,0;-.9807,.0348,0;-2.3611,-3.5607,0;-5.1978,-1.8985,0;-1.5766,-4.283,0;-2.2772,-3.774,0;.1963,-3.4897,0;-.4047,-3.6555,0;1.0268,-2.4048,0;.7818,-2.9781,0;-.944,-1.5936,0;.0597,-1.7758,0;-1.9659,-1.7366,0;-4.2867,-3.2696,0;-3.431,-3.5335,0;-2.8382,-.0371,0;-4.3163,-1.2916,0;-1.4331,1.1219,0;-.6241,1.7097,0;-1.3225,1.8203,0;-2.9481,-5.5027,0;-3.461,-4.6443,0;-3.6338,-5.33,0;-5.9778,-3.1201,0;-5.8882,-2.1241,0;-6.431,-2.5773,0;-2.8588,1.1129,0;-1.9018,1.4028,0;-2.5253,1.7364,0;-3.9844,.1695,0;-.562,-.2386,0;
Duplicates	CHEMBL5186983
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186750-0005186999/CHEMBL5186983.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186750-0005186999/CHEMBL5186983.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186750-0005186999/CHEMBL5186983.sdf