CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5199137_m2_p7 (2542078)

Formula C₃₁H₃₄ClN₆O₅S

MW 638.16

InChIKey POQLSSGMTWSFSP-CVXVWCHENA-O

Entry_Date 2023-10-01

Net_Charge 1

Number_Atoms 78

Number_Heavy_Atoms 44

Number_Rings 6

Number_Bonds 83

Rotat_Bonds 10

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 11

HB_Donor 3

HB_Acceptor 5

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 11

Lipinski_Violations 2

XLogP3 0

XLogP 3.39

logP 5.4105

PSA 145.07

MR 174.187

ABS 0.17

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 80.3676

PM7_Total_Energy_ev -7295.52615

PM7_Electronic_Energy_ev -70338.97717

PM7_Dipole_Debye 17.71481

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.916

PM7_LUMO_Energy_ev -3.973

PM7_COSMO_Area_square_ang 605.46

PM7_COSMO_Volue_cubic_ang 724.73

PM7_Electron_Affinity_ev 3.973

PM7_Ionization_Energy_ev 10.916

PM7_Energy_Gap_ev 6.943

PM7_Global_Hardness_ev 3.4715

PM7_Global_Softness_ev 0.28805991646262424

PM7_Chemical_Potential_ev -7.4445

PM7_Electronigativity_ev 7.4445

PM7_Back_Donation_Energy_ev -0.867875

PM7_Electrophilicity_ev 7.982223858562581

OPENEYE_Name ~{N}-[[4-[6-[[1-[[2-chloro-4-(2-furyl)phenyl]methyl]-4-hydroxy-piperidin-1-ium-4-yl]methyl]-2-methyl-7-oxo-pyrazolo[4,3-d]pyrimidin-3-yl]phenyl]methyl]methanesulfonamide

SMILES c1cc(oc1)c2ccc(c(c2)Cl)C[NH+]3CCC(CC3)(Cn4cnc5c(n(nc5c4=O)C)c6ccc(cc6)CNS(=O)(=O)C)O

Canonical_SMILES Cn1nc2c(c1c1ccc(cc1)CNS(=O)(=O)C)ncn(c2=O)C[C@]1(O)CC[N@H+](CC1)Cc1ccc(cc1Cl)c1ccco1

InChI 1/C31H33ClN6O5S/c1-36-29(22-7-5-21(6-8-22)17-34-44(2,41)42)27-28(35-36)30(39)38(20-33-27)19-31(40)11-13-37(14-12-31)18-24-10-9-23(16-25(24)32)26-4-3-15-43-26/h3-10,15-16,20,34,40H,11-14,17-19H2,1-2H3/p+1/fC31H34ClN6O5S/h37H/q+1

InChI_3D 1S/C31H33ClN6O5S/c1-36-29(22-7-5-21(6-8-22)17-34-44(2,41)42)27-28(35-36)30(39)38(20-33-27)19-31(40)11-13-37(14-12-31)18-24-10-9-23(16-25(24)32)26-4-3-15-43-26/h3-10,15-16,20,34,40H,11-14,17-19H2,1-2H3/p+1

AuxInfo 1/1/N:27,28,1,8,5,6,2,3,4,7,22,23,24,25,10,9,30,29,31,20,13,11,12,14,16,18,15,19,17,21,26,44,33,37,32,34,36,35,38,42,39,40,41,43/E:(5,6)(7,8)(11,12)(13,14)(41,42)/F:m/E:m/CRV:44.6/rA:78nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNN+NOOOOOSClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;d2;s3;d4;s1;;d1;s2d3;s4d9;s5d6;s7;;s9d14;s11d15;d8s12;s15;;s19;;;s22;s23;s22s23;;;s14;s13;s26;d19;s15d20;s17s27s32;s20s21s31;s24s25s29;s30;d21;;;s10s18;s26;s28s37d39d40;s16;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s20;s22;s22;s23;s23;s24;s24;s25;s25;s27;s27;s27;s28;s28;s28;s29;s29;s30;s30;s31;s31;s37;s42;s36;/rC:-10.5297,5.9412,0;1.4634,-3.5186,0;3.1135,-2.9825,0;-7.2099,5.6079,0;1.774,-4.4746,0;3.4241,-3.9385,0;-6.341,5.1129,0;-9.8575,5.1988,0;-8.073,4.1027,0;-10.03,6.8073,0;2.1348,-2.7774,0;-8.0759,5.1079,0;2.7559,-4.6894,0;-6.338,4.1077,0;.868,-1.515,0;-7.2041,3.5975,0;1.8258,-1.8263,0;-8.9427,5.6066,0;.868,-.5079,0;-.868,-1.5137,0;;-4.2396,1.0271,0;-2.6115,1.6269,0;-4.587,1.9704,0;-2.959,2.5701,0;-3.2536,.8602,0;3.4178,-1.0114,0;2.0355,-8.0778,0;-5.4691,3.6128,0;3.0649,-5.6405,0;-1.7355,-.0104,0;1.8258,-.1969,0;0,-2.0116,0;2.4178,-1.0115,0;-.868,-.5079,0;-3.9485,2.7466,0;3.3739,-6.5915,0;0,1,0;3.4478,-8.0038,0;1.9616,-6.6655,0;-9.0502,6.6054,0;-3.8441,-.7872,0;2.7047,-7.3347,0;-7.2012,2.5975,0;-11.0269,5.8882,0;.9745,-3.4139,0;3.4476,-2.6105,0;-7.2113,6.1079,0;1.4383,-4.8451,0;3.9135,-4.0411,0;-5.909,5.3648,0;-9.9607,4.7096,0;-8.5061,3.8527,0;-10.2348,7.2634,0;-1.3007,-1.7643,0;-4.2366,.5271,0;-4.7315,.9379,0;-2.1792,1.8781,0;-2.2894,1.2445,0;-5.0186,1.7178,0;-4.9114,2.3509,0;-2.9589,3.0701,0;-2.4667,2.6579,0;3.4178,-.5114,0;3.4178,-1.5114,0;3.9178,-1.0114,0;1.664,-7.7432,0;2.4071,-8.4124,0;1.701,-8.4493,0;-5.2216,4.0472,0;-5.7166,3.1783,0;2.5894,-5.795,0;3.5404,-5.486,0;-1.4867,.4233,0;-1.9842,-.4442,0;3.8629,-6.6955,0;-3.5209,-1.1686,0;-3.7784,3.2168,0;

Duplicates CHEMBL5199137_m2_p7;CHEMBL5222538_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199000-0005199249/CHEMBL5199137_m2_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199000-0005199249/CHEMBL5199137_m2_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199000-0005199249/CHEMBL5199137_m2_p7.sdf

Formula	C₃₁H₃₄ClN₆O₅S
MW	638.16
InChIKey	POQLSSGMTWSFSP-CVXVWCHENA-O
Entry_Date	2023-10-01
Net_Charge	1
Number_Atoms	78
Number_Heavy_Atoms	44
Number_Rings	6
Number_Bonds	83
Rotat_Bonds	10
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	11
HB_Donor	3
HB_Acceptor	5
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	11
Lipinski_Violations	2
XLogP3	0
XLogP	3.39
logP	5.4105
PSA	145.07
MR	174.187
ABS	0.17
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	80.3676
PM7_Total_Energy_ev	-7295.52615
PM7_Electronic_Energy_ev	-70338.97717
PM7_Dipole_Debye	17.71481
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.916
PM7_LUMO_Energy_ev	-3.973
PM7_COSMO_Area_square_ang	605.46
PM7_COSMO_Volue_cubic_ang	724.73
PM7_Electron_Affinity_ev	3.973
PM7_Ionization_Energy_ev	10.916
PM7_Energy_Gap_ev	6.943
PM7_Global_Hardness_ev	3.4715
PM7_Global_Softness_ev	0.28805991646262424
PM7_Chemical_Potential_ev	-7.4445
PM7_Electronigativity_ev	7.4445
PM7_Back_Donation_Energy_ev	-0.867875
PM7_Electrophilicity_ev	7.982223858562581
OPENEYE_Name	~{N}-[[4-[6-[[1-[[2-chloro-4-(2-furyl)phenyl]methyl]-4-hydroxy-piperidin-1-ium-4-yl]methyl]-2-methyl-7-oxo-pyrazolo[4,3-d]pyrimidin-3-yl]phenyl]methyl]methanesulfonamide
SMILES	c1cc(oc1)c2ccc(c(c2)Cl)C[NH+]3CCC(CC3)(Cn4cnc5c(n(nc5c4=O)C)c6ccc(cc6)CNS(=O)(=O)C)O
Canonical_SMILES	Cn1nc2c(c1c1ccc(cc1)CNS(=O)(=O)C)ncn(c2=O)C[C@]1(O)CC[N@H+](CC1)Cc1ccc(cc1Cl)c1ccco1
InChI	1/C31H33ClN6O5S/c1-36-29(22-7-5-21(6-8-22)17-34-44(2,41)42)27-28(35-36)30(39)38(20-33-27)19-31(40)11-13-37(14-12-31)18-24-10-9-23(16-25(24)32)26-4-3-15-43-26/h3-10,15-16,20,34,40H,11-14,17-19H2,1-2H3/p+1/fC31H34ClN6O5S/h37H/q+1
InChI_3D	1S/C31H33ClN6O5S/c1-36-29(22-7-5-21(6-8-22)17-34-44(2,41)42)27-28(35-36)30(39)38(20-33-27)19-31(40)11-13-37(14-12-31)18-24-10-9-23(16-25(24)32)26-4-3-15-43-26/h3-10,15-16,20,34,40H,11-14,17-19H2,1-2H3/p+1
AuxInfo	1/1/N:27,28,1,8,5,6,2,3,4,7,22,23,24,25,10,9,30,29,31,20,13,11,12,14,16,18,15,19,17,21,26,44,33,37,32,34,36,35,38,42,39,40,41,43/E:(5,6)(7,8)(11,12)(13,14)(41,42)/F:m/E:m/CRV:44.6/rA:78nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNN+NOOOOOSClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;d2;s3;d4;s1;;d1;s2d3;s4d9;s5d6;s7;;s9d14;s11d15;d8s12;s15;;s19;;;s22;s23;s22s23;;;s14;s13;s26;d19;s15d20;s17s27s32;s20s21s31;s24s25s29;s30;d21;;;s10s18;s26;s28s37d39d40;s16;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s20;s22;s22;s23;s23;s24;s24;s25;s25;s27;s27;s27;s28;s28;s28;s29;s29;s30;s30;s31;s31;s37;s42;s36;/rC:-10.5297,5.9412,0;1.4634,-3.5186,0;3.1135,-2.9825,0;-7.2099,5.6079,0;1.774,-4.4746,0;3.4241,-3.9385,0;-6.341,5.1129,0;-9.8575,5.1988,0;-8.073,4.1027,0;-10.03,6.8073,0;2.1348,-2.7774,0;-8.0759,5.1079,0;2.7559,-4.6894,0;-6.338,4.1077,0;.868,-1.515,0;-7.2041,3.5975,0;1.8258,-1.8263,0;-8.9427,5.6066,0;.868,-.5079,0;-.868,-1.5137,0;;-4.2396,1.0271,0;-2.6115,1.6269,0;-4.587,1.9704,0;-2.959,2.5701,0;-3.2536,.8602,0;3.4178,-1.0114,0;2.0355,-8.0778,0;-5.4691,3.6128,0;3.0649,-5.6405,0;-1.7355,-.0104,0;1.8258,-.1969,0;0,-2.0116,0;2.4178,-1.0115,0;-.868,-.5079,0;-3.9485,2.7466,0;3.3739,-6.5915,0;0,1,0;3.4478,-8.0038,0;1.9616,-6.6655,0;-9.0502,6.6054,0;-3.8441,-.7872,0;2.7047,-7.3347,0;-7.2012,2.5975,0;-11.0269,5.8882,0;.9745,-3.4139,0;3.4476,-2.6105,0;-7.2113,6.1079,0;1.4383,-4.8451,0;3.9135,-4.0411,0;-5.909,5.3648,0;-9.9607,4.7096,0;-8.5061,3.8527,0;-10.2348,7.2634,0;-1.3007,-1.7643,0;-4.2366,.5271,0;-4.7315,.9379,0;-2.1792,1.8781,0;-2.2894,1.2445,0;-5.0186,1.7178,0;-4.9114,2.3509,0;-2.9589,3.0701,0;-2.4667,2.6579,0;3.4178,-.5114,0;3.4178,-1.5114,0;3.9178,-1.0114,0;1.664,-7.7432,0;2.4071,-8.4124,0;1.701,-8.4493,0;-5.2216,4.0472,0;-5.7166,3.1783,0;2.5894,-5.795,0;3.5404,-5.486,0;-1.4867,.4233,0;-1.9842,-.4442,0;3.8629,-6.6955,0;-3.5209,-1.1686,0;-3.7784,3.2168,0;
Duplicates	CHEMBL5199137_m2_p7;CHEMBL5222538_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199000-0005199249/CHEMBL5199137_m2_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199000-0005199249/CHEMBL5199137_m2_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199000-0005199249/CHEMBL5199137_m2_p7.sdf