CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5190957 (2533220)

Formula C₃₃H₃₄Cl₂O₁₀

MW 661.53

InChIKey DXYXJEWVLHWYCY-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 79

Number_Heavy_Atoms 45

Number_Rings 6

Number_Bonds 84

Rotat_Bonds 12

Unbranched_Chain 2

Chiral_Centers 8

ONatoms 10

HB_Donor 2

HB_Acceptor 6

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 10

Lipinski_Violations 1

XLogP3 0

XLogP 4.5

logP 3.763

PSA 145.66

MR 160.619

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -388.20197

PM7_Total_Energy_ev -7999.28051

PM7_Electronic_Energy_ev -87313.21546

PM7_Dipole_Debye 6.04407

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.847

PM7_LUMO_Energy_ev -0.495

PM7_COSMO_Area_square_ang 553.63

PM7_COSMO_Volue_cubic_ang 737.03

PM7_Electron_Affinity_ev 0.495

PM7_Ionization_Energy_ev 9.847

PM7_Energy_Gap_ev 9.352

PM7_Global_Hardness_ev 4.676

PM7_Global_Softness_ev 0.21385799828913601

PM7_Chemical_Potential_ev -5.171

PM7_Electronigativity_ev 5.171

PM7_Back_Donation_Energy_ev -1.169

PM7_Electrophilicity_ev 2.859200278015398

OPENEYE_Name [(1~{S},2~{R},4~{R},5~{R},6~{S},10~{R},11~{R},14~{R})-10-[3-(3-chlorophenyl)propanoyloxy]-5,14-dihydroxy-2,6-dimethyl-9,13-dioxo-8,12-dioxatetracyclo[9.3.1.0^{1,5}.0^{6,10}]pentadecan-4-yl] 3-(3-chlorophenyl)propanoate

SMILES c1cc(cc(c1)Cl)CCC(=O)OC2CC(C34C2(C5(COC(=O)C5(C(C3)OC(=O)C4O)OC(=O)CCc6cccc(c6)Cl)C)O)C

Canonical_SMILES Clc1cccc(c1)CCC(=O)O[C@@H]1C[C@H]([C@@]23[C@@]1(O)[C@]1(C)COC(=O)[C@@]1([C@@H](C2)OC(=O)[C@@H]3O)OC(=O)CCc1cccc(c1)Cl)C

InChI 1/C33H34Cl2O10/c1-18-13-23(43-25(36)11-9-19-5-3-7-21(34)14-19)33(41)30(2)17-42-29(40)32(30,24-16-31(18,33)27(38)28(39)44-24)45-26(37)12-10-20-6-4-8-22(35)15-20/h3-8,14-15,18,23-24,27,38,41H,9-13,16-17H2,1-2H3

InChI_3D 1S/C33H34Cl2O10/c1-18-13-23(43-25(36)11-9-19-5-3-7-21(34)14-19)33(41)30(2)17-42-29(40)32(30,24-16-31(18,33)27(38)28(39)44-24)45-26(37)12-10-20-6-4-8-22(35)15-20/h3-8,14-15,18,23-24,27,38,41H,9-13,16-17H2,1-2H3/t18-,23-,24-,27+,30-,31+,32-,33+/m1/s1

AuxInfo 1/0/N:28,29,1,2,3,4,5,6,30,31,32,33,17,7,8,18,19,21,9,10,11,12,23,22,15,16,20,13,14,26,25,24,27,44,45,36,37,40,34,35,41,38,42,39,43/rA:79cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOClClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;s1;s2;;;s3d7;s4d8;d5s7;d6s8;;;;;;;;s13;s17;s18;s17;s14s22;s18s20s21;s19s24;s23s25s26;s21;s26;s9;s10;s15s30;s16s31;d13;d14;d15;d16;s14s19;s13s22;s20;s27;s15s23;s16s24;s11;s12;s1;s2;s3;s4;s5;s6;s7;s8;s17;s17;s18;s18;s19;s19;s20;s21;s22;s23;s28;s28;s28;s29;s29;s29;s30;s30;s31;s31;s32;s32;s33;s33;s40;s41;/rC:-.8675,.4975,0;8.3182,7.9625,0;;7.8207,7.095,0;-.8675,1.5027,0;9.3234,7.9625,0;.8675,1.5027,0;9.3234,6.2275,0;.8675,.4975,0;8.3182,6.2275,0;0,2.0104,0;9.8311,7.095,0;8.6781,2.3459,0;5.8494,2.0604,0;3.4634,-1.0063,0;6.8145,3.6316,0;6.5866,-2.0549,0;7.8358,.2304,0;4.8965,.7528,0;9.6487,2.5864,0;7.4533,-1.5562,0;7.4304,1.1446,0;5.8444,-1.3847,0;6.436,1.2505,0;7.2469,-.5777,0;5.8471,.4424,0;6.2525,-.4718,0;8.1628,-3.1559,0;6.8414,.3364,0;1.7328,-.0038,0;7.817,5.3622,0;2.5981,-.505,0;7.3157,4.4969,0;7.9845,3.0663,0;6.1598,3.011,0;3.4619,-2.0063,0;5.8145,3.633,0;4.8979,1.7528,0;8.401,1.3851,0;9.8892,1.6158,0;5.2525,-.4703,0;4.3301,-.5075,0;7.3132,2.7648,0;0,3.0104,0;10.8311,7.095,0;-1.3001,.2469,0;8.0676,8.3951,0;0,-.5,0;7.3207,7.095,0;-1.3012,1.7514,0;9.5722,8.3962,0;1.3012,1.7514,0;9.5722,5.7937,0;6.2145,-2.389,0;6.8799,-2.4599,0;8.1826,-.1297,0;8.2507,.5094,0;4.3993,.8057,0;4.7918,.2638,0;9.5285,3.0718,0;7.9291,-1.4024,0;7.3962,1.6434,0;5.5499,-1.7888,0;7.7057,-3.3586,0;8.6199,-2.9532,0;8.3655,-3.613,0;6.7885,-.1608,0;6.8944,.8336,0;7.3386,.2834,0;1.9834,.4289,0;1.4822,-.4364,0;8.2496,5.1115,0;7.3843,5.6128,0;2.3475,-.9377,0;2.8487,-.0724,0;6.8831,4.7475,0;7.7484,4.2462,0;9.5291,1.269,0;5.0019,-.903,0;

Duplicates CHEMBL5190957

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190750-0005190999/CHEMBL5190957.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190750-0005190999/CHEMBL5190957.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190750-0005190999/CHEMBL5190957.sdf

Formula	C₃₃H₃₄Cl₂O₁₀
MW	661.53
InChIKey	DXYXJEWVLHWYCY-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	79
Number_Heavy_Atoms	45
Number_Rings	6
Number_Bonds	84
Rotat_Bonds	12
Unbranched_Chain	2
Chiral_Centers	8
ONatoms	10
HB_Donor	2
HB_Acceptor	6
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	10
Lipinski_Violations	1
XLogP3	0
XLogP	4.5
logP	3.763
PSA	145.66
MR	160.619
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-388.20197
PM7_Total_Energy_ev	-7999.28051
PM7_Electronic_Energy_ev	-87313.21546
PM7_Dipole_Debye	6.04407
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.847
PM7_LUMO_Energy_ev	-0.495
PM7_COSMO_Area_square_ang	553.63
PM7_COSMO_Volue_cubic_ang	737.03
PM7_Electron_Affinity_ev	0.495
PM7_Ionization_Energy_ev	9.847
PM7_Energy_Gap_ev	9.352
PM7_Global_Hardness_ev	4.676
PM7_Global_Softness_ev	0.21385799828913601
PM7_Chemical_Potential_ev	-5.171
PM7_Electronigativity_ev	5.171
PM7_Back_Donation_Energy_ev	-1.169
PM7_Electrophilicity_ev	2.859200278015398
OPENEYE_Name	[(1~{S},2~{R},4~{R},5~{R},6~{S},10~{R},11~{R},14~{R})-10-[3-(3-chlorophenyl)propanoyloxy]-5,14-dihydroxy-2,6-dimethyl-9,13-dioxo-8,12-dioxatetracyclo[9.3.1.0^{1,5}.0^{6,10}]pentadecan-4-yl] 3-(3-chlorophenyl)propanoate
SMILES	c1cc(cc(c1)Cl)CCC(=O)OC2CC(C34C2(C5(COC(=O)C5(C(C3)OC(=O)C4O)OC(=O)CCc6cccc(c6)Cl)C)O)C
Canonical_SMILES	Clc1cccc(c1)CCC(=O)O[C@@H]1C[C@H]([C@@]23[C@@]1(O)[C@]1(C)COC(=O)[C@@]1([C@@H](C2)OC(=O)[C@@H]3O)OC(=O)CCc1cccc(c1)Cl)C
InChI	1/C33H34Cl2O10/c1-18-13-23(43-25(36)11-9-19-5-3-7-21(34)14-19)33(41)30(2)17-42-29(40)32(30,24-16-31(18,33)27(38)28(39)44-24)45-26(37)12-10-20-6-4-8-22(35)15-20/h3-8,14-15,18,23-24,27,38,41H,9-13,16-17H2,1-2H3
InChI_3D	1S/C33H34Cl2O10/c1-18-13-23(43-25(36)11-9-19-5-3-7-21(34)14-19)33(41)30(2)17-42-29(40)32(30,24-16-31(18,33)27(38)28(39)44-24)45-26(37)12-10-20-6-4-8-22(35)15-20/h3-8,14-15,18,23-24,27,38,41H,9-13,16-17H2,1-2H3/t18-,23-,24-,27+,30-,31+,32-,33+/m1/s1
AuxInfo	1/0/N:28,29,1,2,3,4,5,6,30,31,32,33,17,7,8,18,19,21,9,10,11,12,23,22,15,16,20,13,14,26,25,24,27,44,45,36,37,40,34,35,41,38,42,39,43/rA:79cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOClClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;s1;s2;;;s3d7;s4d8;d5s7;d6s8;;;;;;;;s13;s17;s18;s17;s14s22;s18s20s21;s19s24;s23s25s26;s21;s26;s9;s10;s15s30;s16s31;d13;d14;d15;d16;s14s19;s13s22;s20;s27;s15s23;s16s24;s11;s12;s1;s2;s3;s4;s5;s6;s7;s8;s17;s17;s18;s18;s19;s19;s20;s21;s22;s23;s28;s28;s28;s29;s29;s29;s30;s30;s31;s31;s32;s32;s33;s33;s40;s41;/rC:-.8675,.4975,0;8.3182,7.9625,0;;7.8207,7.095,0;-.8675,1.5027,0;9.3234,7.9625,0;.8675,1.5027,0;9.3234,6.2275,0;.8675,.4975,0;8.3182,6.2275,0;0,2.0104,0;9.8311,7.095,0;8.6781,2.3459,0;5.8494,2.0604,0;3.4634,-1.0063,0;6.8145,3.6316,0;6.5866,-2.0549,0;7.8358,.2304,0;4.8965,.7528,0;9.6487,2.5864,0;7.4533,-1.5562,0;7.4304,1.1446,0;5.8444,-1.3847,0;6.436,1.2505,0;7.2469,-.5777,0;5.8471,.4424,0;6.2525,-.4718,0;8.1628,-3.1559,0;6.8414,.3364,0;1.7328,-.0038,0;7.817,5.3622,0;2.5981,-.505,0;7.3157,4.4969,0;7.9845,3.0663,0;6.1598,3.011,0;3.4619,-2.0063,0;5.8145,3.633,0;4.8979,1.7528,0;8.401,1.3851,0;9.8892,1.6158,0;5.2525,-.4703,0;4.3301,-.5075,0;7.3132,2.7648,0;0,3.0104,0;10.8311,7.095,0;-1.3001,.2469,0;8.0676,8.3951,0;0,-.5,0;7.3207,7.095,0;-1.3012,1.7514,0;9.5722,8.3962,0;1.3012,1.7514,0;9.5722,5.7937,0;6.2145,-2.389,0;6.8799,-2.4599,0;8.1826,-.1297,0;8.2507,.5094,0;4.3993,.8057,0;4.7918,.2638,0;9.5285,3.0718,0;7.9291,-1.4024,0;7.3962,1.6434,0;5.5499,-1.7888,0;7.7057,-3.3586,0;8.6199,-2.9532,0;8.3655,-3.613,0;6.7885,-.1608,0;6.8944,.8336,0;7.3386,.2834,0;1.9834,.4289,0;1.4822,-.4364,0;8.2496,5.1115,0;7.3843,5.6128,0;2.3475,-.9377,0;2.8487,-.0724,0;6.8831,4.7475,0;7.7484,4.2462,0;9.5291,1.269,0;5.0019,-.903,0;
Duplicates	CHEMBL5190957
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190750-0005190999/CHEMBL5190957.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190750-0005190999/CHEMBL5190957.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190750-0005190999/CHEMBL5190957.sdf