CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5185652 (2527450)

Formula C₃₂H₅₀ClNO₉

MW 628.2

InChIKey UNQZBKKAIFNDAM-ZYMSVLFVNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 93

Number_Heavy_Atoms 43

Number_Rings 2

Number_Bonds 94

Rotat_Bonds 17

Unbranched_Chain 2

Chiral_Centers 9

ONatoms 10

HB_Donor 3

HB_Acceptor 5

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 7

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 10

Lipinski_Violations 1

XLogP3 0

XLogP 3.53

logP 4.2961

PSA 140.62

MR 165.225

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -428.37562

PM7_Total_Energy_ev -7717.94713

PM7_Electronic_Energy_ev -80412.00754

PM7_Dipole_Debye 2.73705

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.255

PM7_LUMO_Energy_ev -0.226

PM7_COSMO_Area_square_ang 626.2

PM7_COSMO_Volue_cubic_ang 806.56

PM7_Electron_Affinity_ev 0.226

PM7_Ionization_Energy_ev 9.255

PM7_Energy_Gap_ev 9.029

PM7_Global_Hardness_ev 4.5145

PM7_Global_Softness_ev 0.22150847269908075

PM7_Chemical_Potential_ev -4.7405

PM7_Electronigativity_ev 4.7405

PM7_Back_Donation_Energy_ev -1.128625

PM7_Electrophilicity_ev 2.488906883375789

OPENEYE_Name ~{tert}-butyl 2-[(2~{S},4~{S},5~{R},6~{R})-6-[(1~{E},3~{E})-5-[(2~{S},3~{S},5~{R},6~{R})-5-[[(~{Z},4~{S})-4-acetoxypent-2-enoyl]amino]-3,6-dimethyl-tetrahydropyran-2-yl]-3-methyl-penta-1,3-dienyl]-4-(chloromethyl)-4,5-dihydroxy-tetrahydropyran-2-yl]acetate

SMILES C(=CC1C(C(CC(O1)CC(=O)OC(C)(C)C)(CCl)O)O)C(=CCC2C(CC(C(O2)C)NC(=O)C=CC(C)OC(=O)C)C)C

Canonical_SMILES ClC[C@]1(O)C[C@@H](CC(=O)OC(C)(C)C)O[C@@H]([C@H]1O)/C=C/C(=C/C[C@@H]1O[C@H](C)[C@@H](C[C@@H]1C)NC(=O)/C=C[C@@H](OC(=O)C)C)/C

InChI 1/C32H50ClNO9/c1-19(10-13-27-30(38)32(39,18-33)17-24(42-27)16-29(37)43-31(6,7)8)9-12-26-20(2)15-25(22(4)41-26)34-28(36)14-11-21(3)40-23(5)35/h9-11,13-14,20-22,24-27,30,38-39H,12,15-18H2,1-8H3,(H,34,36)/f/h34H

InChI_3D 1S/C32H50ClNO9/c1-19(10-13-27-30(38)32(39,18-33)17-24(42-27)16-29(37)43-31(6,7)8)9-12-26-20(2)15-25(22(4)41-26)34-28(36)14-11-21(3)40-23(5)35/h9-11,13-14,20-22,24-27,30,38-39H,12,15-18H2,1-8H3,(H,34,36)/b13-10+,14-11-,19-9+/t20-,21-,22+,24+,25+,26-,27+,30+,32+/m0/s1

AuxInfo 1/1/N:20,22,24,23,21,25,26,27,5,1,4,28,3,2,10,29,11,30,6,13,31,18,8,16,14,17,12,7,9,15,32,19,43,33,35,34,36,39,40,41,38,37,42/E:(6,7,8)/F:m/E:m/rA:93cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOOOOOOClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;w1;w2;;s1w5;s2;;;;;s3;s10;s10;s12;s11;s13;s14;s11s15;s6;s8;s13;s18;;;;;s5s17;s9s16;s19;s4s24;s25s26s27;s7s14;d7;d8;d9;s12s16;s17s18;s15;s19;s8s31;s9s32;s30;s1;s2;s3;s4;s5;s10;s10;s11;s11;s12;s13;s14;s15;s16;s17;s18;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s29;s29;s30;s30;s31;s33;s39;s40;/rC:-5.2035,1.609,0;4.2182,.2057,0;-5.8478,2.3738,0;4.8603,-.5609,0;-3.5748,1.0198,0;-4.2191,1.7846,0;3.2333,.0331,0;6.4392,1.2388,0;-7.1765,5.1086,0;;-9.3145,3.0562,0;-7.5706,2.0665,0;-.8675,.4975,0;.8675,.4975,0;-8.4382,1.5588,0;-8.447,3.5639,0;-.8675,1.5027,0;.8675,1.5027,0;-9.3057,2.0562,0;-3.8789,2.725,0;6.2665,2.2238,0;-1.4629,-1.1481,0;1.4725,3.1448,0;6.8302,-.2155,0;-6.2573,7.5895,0;-7.6649,7.4524,0;-6.1202,6.182,0;-2.5903,1.1954,0;-7.8118,4.3363,0;-9.8962,.4088,0;5.8453,-.3882,0;-6.8926,6.8172,0;2.5912,.7997,0;2.8903,-.9063,0;7.3786,.8959,0;-6.1901,4.9447,0;-7.5706,3.0717,0;0,2.0104,0;-7.3067,.2238,0;-11.0312,2.3483,0;5.6726,.5968,0;-7.5278,6.0449,0;-10.2335,-.5325,0;-5.3736,1.1389,0;4.3897,.6754,0;-5.6777,2.844,0;4.6888,-1.0306,0;-3.7449,.5497,0;.321,-.3833,0;-.321,-.3833,0;-9.8062,2.9655,0;-9.4888,3.5249,0;-7.3978,1.5974,0;-1.36,.5838,0;1.0376,.0273,0;-8.7581,1.1745,0;-8.7714,3.9444,0;-1.0404,1.9719,0;1.3597,1.4149,0;-3.4087,2.5549,0;-4.3491,2.8951,0;-3.7088,3.1952,0;6.759,2.3101,0;5.774,2.1374,0;6.1802,2.7163,0;-.9927,-1.3182,0;-1.633,-1.6183,0;-1.933,-.978,0;1.9417,2.9719,0;1.0033,3.3177,0;1.6454,3.614,0;6.9166,-.708,0;6.7439,.277,0;7.3227,-.1292,0;-5.8712,7.2719,0;-6.6435,7.9072,0;-5.9397,7.9757,0;-7.3473,7.8386,0;-7.9825,7.0663,0;-8.0511,7.7701,0;-6.4379,5.7958,0;-5.8026,6.5682,0;-5.7341,5.8644,0;-2.6781,1.6877,0;-2.5025,.7032,0;-7.4256,4.0187,0;-8.1979,4.6539,0;-9.4255,.2401,0;-10.3668,.5775,0;5.9316,-.8807,0;2.7627,1.2694,0;-7.4754,-.2469,0;-11.2054,2.8169,0;

Duplicates CHEMBL5185652

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185500-0005185749/CHEMBL5185652.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185500-0005185749/CHEMBL5185652.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185500-0005185749/CHEMBL5185652.sdf

Formula	C₃₂H₅₀ClNO₉
MW	628.2
InChIKey	UNQZBKKAIFNDAM-ZYMSVLFVNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	93
Number_Heavy_Atoms	43
Number_Rings	2
Number_Bonds	94
Rotat_Bonds	17
Unbranched_Chain	2
Chiral_Centers	9
ONatoms	10
HB_Donor	3
HB_Acceptor	5
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	7
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	10
Lipinski_Violations	1
XLogP3	0
XLogP	3.53
logP	4.2961
PSA	140.62
MR	165.225
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-428.37562
PM7_Total_Energy_ev	-7717.94713
PM7_Electronic_Energy_ev	-80412.00754
PM7_Dipole_Debye	2.73705
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.255
PM7_LUMO_Energy_ev	-0.226
PM7_COSMO_Area_square_ang	626.2
PM7_COSMO_Volue_cubic_ang	806.56
PM7_Electron_Affinity_ev	0.226
PM7_Ionization_Energy_ev	9.255
PM7_Energy_Gap_ev	9.029
PM7_Global_Hardness_ev	4.5145
PM7_Global_Softness_ev	0.22150847269908075
PM7_Chemical_Potential_ev	-4.7405
PM7_Electronigativity_ev	4.7405
PM7_Back_Donation_Energy_ev	-1.128625
PM7_Electrophilicity_ev	2.488906883375789
OPENEYE_Name	~{tert}-butyl 2-[(2~{S},4~{S},5~{R},6~{R})-6-[(1~{E},3~{E})-5-[(2~{S},3~{S},5~{R},6~{R})-5-[[(~{Z},4~{S})-4-acetoxypent-2-enoyl]amino]-3,6-dimethyl-tetrahydropyran-2-yl]-3-methyl-penta-1,3-dienyl]-4-(chloromethyl)-4,5-dihydroxy-tetrahydropyran-2-yl]acetate
SMILES	C(=CC1C(C(CC(O1)CC(=O)OC(C)(C)C)(CCl)O)O)C(=CCC2C(CC(C(O2)C)NC(=O)C=CC(C)OC(=O)C)C)C
Canonical_SMILES	ClC[C@]1(O)C[C@@H](CC(=O)OC(C)(C)C)O[C@@H]([C@H]1O)/C=C/C(=C/C[C@@H]1O[C@H](C)[C@@H](C[C@@H]1C)NC(=O)/C=C[C@@H](OC(=O)C)C)/C
InChI	1/C32H50ClNO9/c1-19(10-13-27-30(38)32(39,18-33)17-24(42-27)16-29(37)43-31(6,7)8)9-12-26-20(2)15-25(22(4)41-26)34-28(36)14-11-21(3)40-23(5)35/h9-11,13-14,20-22,24-27,30,38-39H,12,15-18H2,1-8H3,(H,34,36)/f/h34H
InChI_3D	1S/C32H50ClNO9/c1-19(10-13-27-30(38)32(39,18-33)17-24(42-27)16-29(37)43-31(6,7)8)9-12-26-20(2)15-25(22(4)41-26)34-28(36)14-11-21(3)40-23(5)35/h9-11,13-14,20-22,24-27,30,38-39H,12,15-18H2,1-8H3,(H,34,36)/b13-10+,14-11-,19-9+/t20-,21-,22+,24+,25+,26-,27+,30+,32+/m0/s1
AuxInfo	1/1/N:20,22,24,23,21,25,26,27,5,1,4,28,3,2,10,29,11,30,6,13,31,18,8,16,14,17,12,7,9,15,32,19,43,33,35,34,36,39,40,41,38,37,42/E:(6,7,8)/F:m/E:m/rA:93cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOOOOOOClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;w1;w2;;s1w5;s2;;;;;s3;s10;s10;s12;s11;s13;s14;s11s15;s6;s8;s13;s18;;;;;s5s17;s9s16;s19;s4s24;s25s26s27;s7s14;d7;d8;d9;s12s16;s17s18;s15;s19;s8s31;s9s32;s30;s1;s2;s3;s4;s5;s10;s10;s11;s11;s12;s13;s14;s15;s16;s17;s18;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s29;s29;s30;s30;s31;s33;s39;s40;/rC:-5.2035,1.609,0;4.2182,.2057,0;-5.8478,2.3738,0;4.8603,-.5609,0;-3.5748,1.0198,0;-4.2191,1.7846,0;3.2333,.0331,0;6.4392,1.2388,0;-7.1765,5.1086,0;;-9.3145,3.0562,0;-7.5706,2.0665,0;-.8675,.4975,0;.8675,.4975,0;-8.4382,1.5588,0;-8.447,3.5639,0;-.8675,1.5027,0;.8675,1.5027,0;-9.3057,2.0562,0;-3.8789,2.725,0;6.2665,2.2238,0;-1.4629,-1.1481,0;1.4725,3.1448,0;6.8302,-.2155,0;-6.2573,7.5895,0;-7.6649,7.4524,0;-6.1202,6.182,0;-2.5903,1.1954,0;-7.8118,4.3363,0;-9.8962,.4088,0;5.8453,-.3882,0;-6.8926,6.8172,0;2.5912,.7997,0;2.8903,-.9063,0;7.3786,.8959,0;-6.1901,4.9447,0;-7.5706,3.0717,0;0,2.0104,0;-7.3067,.2238,0;-11.0312,2.3483,0;5.6726,.5968,0;-7.5278,6.0449,0;-10.2335,-.5325,0;-5.3736,1.1389,0;4.3897,.6754,0;-5.6777,2.844,0;4.6888,-1.0306,0;-3.7449,.5497,0;.321,-.3833,0;-.321,-.3833,0;-9.8062,2.9655,0;-9.4888,3.5249,0;-7.3978,1.5974,0;-1.36,.5838,0;1.0376,.0273,0;-8.7581,1.1745,0;-8.7714,3.9444,0;-1.0404,1.9719,0;1.3597,1.4149,0;-3.4087,2.5549,0;-4.3491,2.8951,0;-3.7088,3.1952,0;6.759,2.3101,0;5.774,2.1374,0;6.1802,2.7163,0;-.9927,-1.3182,0;-1.633,-1.6183,0;-1.933,-.978,0;1.9417,2.9719,0;1.0033,3.3177,0;1.6454,3.614,0;6.9166,-.708,0;6.7439,.277,0;7.3227,-.1292,0;-5.8712,7.2719,0;-6.6435,7.9072,0;-5.9397,7.9757,0;-7.3473,7.8386,0;-7.9825,7.0663,0;-8.0511,7.7701,0;-6.4379,5.7958,0;-5.8026,6.5682,0;-5.7341,5.8644,0;-2.6781,1.6877,0;-2.5025,.7032,0;-7.4256,4.0187,0;-8.1979,4.6539,0;-9.4255,.2401,0;-10.3668,.5775,0;5.9316,-.8807,0;2.7627,1.2694,0;-7.4754,-.2469,0;-11.2054,2.8169,0;
Duplicates	CHEMBL5185652
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185500-0005185749/CHEMBL5185652.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185500-0005185749/CHEMBL5185652.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185500-0005185749/CHEMBL5185652.sdf