CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5199137_m2_p0 (2542077)

Formula C₃₁H₃₃ClN₆O₅S

MW 637.15

InChIKey POQLSSGMTWSFSP-UHFFFAOYNA-N

Entry_Date 2023-10-01

Net_Charge 0

Number_Atoms 77

Number_Heavy_Atoms 44

Number_Rings 6

Number_Bonds 82

Rotat_Bonds 10

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 11

HB_Donor 2

HB_Acceptor 5

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 7

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 11

Lipinski_Violations 2

XLogP3 0

XLogP 3.39

logP 5.1963

PSA 143.87

MR 173.225

ABS 0.17

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -51.05339

PM7_Total_Energy_ev -7287.91774

PM7_Electronic_Energy_ev -69554.22915

PM7_Dipole_Debye 4.85751

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.791

PM7_LUMO_Energy_ev -0.714

PM7_COSMO_Area_square_ang 606.97

PM7_COSMO_Volue_cubic_ang 724.06

PM7_Electron_Affinity_ev 0.714

PM7_Ionization_Energy_ev 8.791

PM7_Energy_Gap_ev 8.077

PM7_Global_Hardness_ev 4.0385

PM7_Global_Softness_ev 0.2476166893648632

PM7_Chemical_Potential_ev -4.7525

PM7_Electronigativity_ev 4.7525

PM7_Back_Donation_Energy_ev -1.009625

PM7_Electrophilicity_ev 2.7963669988857247

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

SMILES c1cc(oc1)c2ccc(c(c2)Cl)CN3CCC(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)CC1(O)CCN(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

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

AuxInfo 1/0/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)/CRV:44.6/rA:77nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOOOOSClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;/rC:-6.6642,8.7263,0;1.4634,-3.5186,0;3.1135,-2.9825,0;-4.34,6.3324,0;1.774,-4.4746,0;3.4241,-3.9385,0;-3.9944,5.394,0;-6.6284,7.7254,0;-5.9699,5.7374,0;-5.724,9.0666,0;2.1348,-2.7774,0;-5.3245,6.508,0;2.7559,-4.6894,0;-4.6398,4.6234,0;.868,-1.515,0;-5.6308,4.7911,0;1.8258,-1.8263,0;-5.666,7.4479,0;.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;-4.2941,3.685,0;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;-5.1047,8.281,0;-3.8441,-.7872,0;2.7047,-7.3347,0;-6.2729,4.0245,0;-7.0786,9.006,0;.9745,-3.4139,0;3.4476,-2.6105,0;-4.019,6.7157,0;1.4383,-4.8451,0;3.9135,-4.0411,0;-3.5018,5.3083,0;-7.0225,7.4177,0;-6.4622,5.8252,0;-5.5868,9.5474,0;-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;-3.825,3.8578,0;-4.7633,3.5122,0;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;

Duplicates CHEMBL5199137_m2_p0;CHEMBL5222538_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199000-0005199249/CHEMBL5199137_m2_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199000-0005199249/CHEMBL5199137_m2_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199000-0005199249/CHEMBL5199137_m2_p0.sdf

Formula	C₃₁H₃₃ClN₆O₅S
MW	637.15
InChIKey	POQLSSGMTWSFSP-UHFFFAOYNA-N
Entry_Date	2023-10-01
Net_Charge	0
Number_Atoms	77
Number_Heavy_Atoms	44
Number_Rings	6
Number_Bonds	82
Rotat_Bonds	10
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	11
HB_Donor	2
HB_Acceptor	5
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	7
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	11
Lipinski_Violations	2
XLogP3	0
XLogP	3.39
logP	5.1963
PSA	143.87
MR	173.225
ABS	0.17
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-51.05339
PM7_Total_Energy_ev	-7287.91774
PM7_Electronic_Energy_ev	-69554.22915
PM7_Dipole_Debye	4.85751
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.791
PM7_LUMO_Energy_ev	-0.714
PM7_COSMO_Area_square_ang	606.97
PM7_COSMO_Volue_cubic_ang	724.06
PM7_Electron_Affinity_ev	0.714
PM7_Ionization_Energy_ev	8.791
PM7_Energy_Gap_ev	8.077
PM7_Global_Hardness_ev	4.0385
PM7_Global_Softness_ev	0.2476166893648632
PM7_Chemical_Potential_ev	-4.7525
PM7_Electronigativity_ev	4.7525
PM7_Back_Donation_Energy_ev	-1.009625
PM7_Electrophilicity_ev	2.7963669988857247
OPENEYE_Name	~{N}-[[4-[6-[[1-[[2-chloro-4-(2-furyl)phenyl]methyl]-4-hydroxy-4-piperidyl]methyl]-2-methyl-7-oxo-pyrazolo[4,3-d]pyrimidin-3-yl]phenyl]methyl]methanesulfonamide
SMILES	c1cc(oc1)c2ccc(c(c2)Cl)CN3CCC(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)CC1(O)CCN(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
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
AuxInfo	1/0/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)/CRV:44.6/rA:77nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOOOOSClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;/rC:-6.6642,8.7263,0;1.4634,-3.5186,0;3.1135,-2.9825,0;-4.34,6.3324,0;1.774,-4.4746,0;3.4241,-3.9385,0;-3.9944,5.394,0;-6.6284,7.7254,0;-5.9699,5.7374,0;-5.724,9.0666,0;2.1348,-2.7774,0;-5.3245,6.508,0;2.7559,-4.6894,0;-4.6398,4.6234,0;.868,-1.515,0;-5.6308,4.7911,0;1.8258,-1.8263,0;-5.666,7.4479,0;.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;-4.2941,3.685,0;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;-5.1047,8.281,0;-3.8441,-.7872,0;2.7047,-7.3347,0;-6.2729,4.0245,0;-7.0786,9.006,0;.9745,-3.4139,0;3.4476,-2.6105,0;-4.019,6.7157,0;1.4383,-4.8451,0;3.9135,-4.0411,0;-3.5018,5.3083,0;-7.0225,7.4177,0;-6.4622,5.8252,0;-5.5868,9.5474,0;-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;-3.825,3.8578,0;-4.7633,3.5122,0;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;
Duplicates	CHEMBL5199137_m2_p0;CHEMBL5222538_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199000-0005199249/CHEMBL5199137_m2_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199000-0005199249/CHEMBL5199137_m2_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199000-0005199249/CHEMBL5199137_m2_p0.sdf