CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5196008 (2538765)

Formula C₃₄H₅₄ClNO₉

MW 656.25

InChIKey VTMHGNWAKMAYIP-ACIDLTHQNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 99

Number_Heavy_Atoms 45

Number_Rings 2

Number_Bonds 100

Rotat_Bonds 18

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 4.31

logP 4.9322

PSA 140.62

MR 174.839

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -438.59994

PM7_Total_Energy_ev -8017.84012

PM7_Electronic_Energy_ev -86414.15639

PM7_Dipole_Debye 3.00883

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.25

PM7_LUMO_Energy_ev -0.222

PM7_COSMO_Area_square_ang 657.55

PM7_COSMO_Volue_cubic_ang 850.45

PM7_Electron_Affinity_ev 0.222

PM7_Ionization_Energy_ev 9.25

PM7_Energy_Gap_ev 9.028

PM7_Global_Hardness_ev 4.514

PM7_Global_Softness_ev 0.22153300841825432

PM7_Chemical_Potential_ev -4.736

PM7_Electronigativity_ev 4.736

PM7_Back_Donation_Energy_ev -1.1285

PM7_Electrophilicity_ev 2.484459016393443

OPENEYE_Name [(~{Z},1~{S})-4-[[(2~{R},3~{R},5~{S},6~{S})-6-[(2~{E},4~{E})-5-[(2~{R},3~{R},4~{S},6~{S})-6-(2-~{tert}-butoxy-2-oxo-ethyl)-4-(chloromethyl)-3,4-dihydroxy-tetrahydropyran-2-yl]-3-methyl-penta-2,4-dienyl]-2,5-dimethyl-tetrahydropyran-3-yl]amino]-1-methyl-4-oxo-but-2-enyl] 2-methylpropanoate

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)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)C)/C

InChI 1/C34H54ClNO9/c1-20(2)32(40)42-23(5)12-15-29(37)36-26-16-22(4)27(43-24(26)6)13-10-21(3)11-14-28-31(39)34(41,19-35)18-25(44-28)17-30(38)45-33(7,8)9/h10-12,14-15,20,22-28,31,39,41H,13,16-19H2,1-9H3,(H,36,37)/f/h36H

InChI_3D 1S/C34H54ClNO9/c1-20(2)32(40)42-23(5)12-15-29(37)36-26-16-22(4)27(43-24(26)6)13-10-21(3)11-14-28-31(39)34(41,19-35)18-25(44-28)17-30(38)45-33(7,8)9/h10-12,14-15,20,22-28,31,39,41H,13,16-19H2,1-9H3,(H,36,37)/b14-11+,15-12-,21-10+/t22-,23-,24+,25+,26+,27-,28+,31+,34+/m0/s1

AuxInfo 1/1/N:24,25,20,21,23,22,26,27,28,5,1,4,29,3,2,10,30,11,31,33,6,13,32,18,16,14,17,12,7,8,15,9,34,19,45,35,36,37,41,38,42,43,40,39,44/E:(1,2)(7,8,9)/F:m/E:m/rA:99cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOOOOOOClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;w1;w2;;s1w5;s2;;;;;s3;s10;s10;s12;s11;s13;s14;s11s15;s6;s13;s18;;;;;;;s5s17;s8s16;s19;s4s23;s9s24s25;s26s27s28;s7s14;d7;d8;d9;s12s16;s17s18;s15;s19;s9s32;s8s34;s31;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;s28;s29;s29;s30;s30;s31;s31;s32;s33;s35;s41;s42;/rC:-5.2035,1.609,0;3.4795,.0762,0;-5.8478,2.3738,0;3.8224,1.0156,0;-3.5748,1.0198,0;-4.2191,1.7846,0;2.4945,-.0965,0;-7.1765,5.1086,0;4.8864,2.0814,0;;-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;-1.4629,-1.1481,0;1.2132,2.441,0;2.5383,2.5489,0;6.2951,1.9568,0;5.011,3.4901,0;-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;3.1804,1.7823,0;5.6531,2.7234,0;-6.8926,6.8172,0;1.8525,.6702,0;2.1516,-1.0358,0;-6.1901,4.9447,0;5.0591,1.0964,0;-7.5706,3.0717,0;0,2.0104,0;-7.3067,.2238,0;-11.0312,2.3483,0;3.947,2.4243,0;-7.5278,6.0449,0;-10.2335,-.5325,0;-5.3736,1.1389,0;3.8005,-.3071,0;-5.6777,2.844,0;4.3149,1.1019,0;-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;-.9927,-1.3182,0;-1.633,-1.6183,0;-1.933,-.978,0;1.6824,2.2682,0;.744,2.6139,0;1.3861,2.9102,0;2.155,2.2279,0;2.9217,2.8699,0;2.2173,2.9323,0;5.9118,1.6357,0;6.6785,2.2778,0;6.6161,1.5734,0;5.3944,3.8111,0;4.6277,3.1691,0;4.69,3.8734,0;-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;2.797,1.4612,0;6.0364,3.0444,0;2.0239,1.1399,0;-7.4754,-.2469,0;-11.2054,2.8169,0;

Duplicates CHEMBL5196008

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196000-0005196249/CHEMBL5196008.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196000-0005196249/CHEMBL5196008.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196000-0005196249/CHEMBL5196008.sdf

Formula	C₃₄H₅₄ClNO₉
MW	656.25
InChIKey	VTMHGNWAKMAYIP-ACIDLTHQNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	99
Number_Heavy_Atoms	45
Number_Rings	2
Number_Bonds	100
Rotat_Bonds	18
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	4.31
logP	4.9322
PSA	140.62
MR	174.839
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-438.59994
PM7_Total_Energy_ev	-8017.84012
PM7_Electronic_Energy_ev	-86414.15639
PM7_Dipole_Debye	3.00883
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.25
PM7_LUMO_Energy_ev	-0.222
PM7_COSMO_Area_square_ang	657.55
PM7_COSMO_Volue_cubic_ang	850.45
PM7_Electron_Affinity_ev	0.222
PM7_Ionization_Energy_ev	9.25
PM7_Energy_Gap_ev	9.028
PM7_Global_Hardness_ev	4.514
PM7_Global_Softness_ev	0.22153300841825432
PM7_Chemical_Potential_ev	-4.736
PM7_Electronigativity_ev	4.736
PM7_Back_Donation_Energy_ev	-1.1285
PM7_Electrophilicity_ev	2.484459016393443
OPENEYE_Name	[(~{Z},1~{S})-4-[[(2~{R},3~{R},5~{S},6~{S})-6-[(2~{E},4~{E})-5-[(2~{R},3~{R},4~{S},6~{S})-6-(2-~{tert}-butoxy-2-oxo-ethyl)-4-(chloromethyl)-3,4-dihydroxy-tetrahydropyran-2-yl]-3-methyl-penta-2,4-dienyl]-2,5-dimethyl-tetrahydropyran-3-yl]amino]-1-methyl-4-oxo-but-2-enyl] 2-methylpropanoate
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)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)C)/C
InChI	1/C34H54ClNO9/c1-20(2)32(40)42-23(5)12-15-29(37)36-26-16-22(4)27(43-24(26)6)13-10-21(3)11-14-28-31(39)34(41,19-35)18-25(44-28)17-30(38)45-33(7,8)9/h10-12,14-15,20,22-28,31,39,41H,13,16-19H2,1-9H3,(H,36,37)/f/h36H
InChI_3D	1S/C34H54ClNO9/c1-20(2)32(40)42-23(5)12-15-29(37)36-26-16-22(4)27(43-24(26)6)13-10-21(3)11-14-28-31(39)34(41,19-35)18-25(44-28)17-30(38)45-33(7,8)9/h10-12,14-15,20,22-28,31,39,41H,13,16-19H2,1-9H3,(H,36,37)/b14-11+,15-12-,21-10+/t22-,23-,24+,25+,26+,27-,28+,31+,34+/m0/s1
AuxInfo	1/1/N:24,25,20,21,23,22,26,27,28,5,1,4,29,3,2,10,30,11,31,33,6,13,32,18,16,14,17,12,7,8,15,9,34,19,45,35,36,37,41,38,42,43,40,39,44/E:(1,2)(7,8,9)/F:m/E:m/rA:99cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOOOOOOClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;w1;w2;;s1w5;s2;;;;;s3;s10;s10;s12;s11;s13;s14;s11s15;s6;s13;s18;;;;;;;s5s17;s8s16;s19;s4s23;s9s24s25;s26s27s28;s7s14;d7;d8;d9;s12s16;s17s18;s15;s19;s9s32;s8s34;s31;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;s28;s29;s29;s30;s30;s31;s31;s32;s33;s35;s41;s42;/rC:-5.2035,1.609,0;3.4795,.0762,0;-5.8478,2.3738,0;3.8224,1.0156,0;-3.5748,1.0198,0;-4.2191,1.7846,0;2.4945,-.0965,0;-7.1765,5.1086,0;4.8864,2.0814,0;;-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;-1.4629,-1.1481,0;1.2132,2.441,0;2.5383,2.5489,0;6.2951,1.9568,0;5.011,3.4901,0;-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;3.1804,1.7823,0;5.6531,2.7234,0;-6.8926,6.8172,0;1.8525,.6702,0;2.1516,-1.0358,0;-6.1901,4.9447,0;5.0591,1.0964,0;-7.5706,3.0717,0;0,2.0104,0;-7.3067,.2238,0;-11.0312,2.3483,0;3.947,2.4243,0;-7.5278,6.0449,0;-10.2335,-.5325,0;-5.3736,1.1389,0;3.8005,-.3071,0;-5.6777,2.844,0;4.3149,1.1019,0;-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;-.9927,-1.3182,0;-1.633,-1.6183,0;-1.933,-.978,0;1.6824,2.2682,0;.744,2.6139,0;1.3861,2.9102,0;2.155,2.2279,0;2.9217,2.8699,0;2.2173,2.9323,0;5.9118,1.6357,0;6.6785,2.2778,0;6.6161,1.5734,0;5.3944,3.8111,0;4.6277,3.1691,0;4.69,3.8734,0;-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;2.797,1.4612,0;6.0364,3.0444,0;2.0239,1.1399,0;-7.4754,-.2469,0;-11.2054,2.8169,0;
Duplicates	CHEMBL5196008
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196000-0005196249/CHEMBL5196008.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196000-0005196249/CHEMBL5196008.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196000-0005196249/CHEMBL5196008.sdf