CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5195933_p7 (2538684)

Formula C₂₆H₃₃BrN₉OS

MW 599.57

InChIKey BZXMJNNWMMPTPT-XCTSYHDANA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 71

Number_Heavy_Atoms 38

Number_Rings 5

Number_Bonds 75

Rotat_Bonds 9

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 10

HB_Donor 3

HB_Acceptor 6

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 10

Lipinski_Violations 2

XLogP3 0

XLogP 5.03

logP 3.2725

PSA 143.19

MR 155.352

ABS 0.17

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 224.62698

PM7_Total_Energy_ev -6001.80573

PM7_Electronic_Energy_ev -63596.22035

PM7_Dipole_Debye 16.22577

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.907

PM7_LUMO_Energy_ev -3.566

PM7_COSMO_Area_square_ang 509.33

PM7_COSMO_Volue_cubic_ang 661.98

PM7_Electron_Affinity_ev 3.566

PM7_Ionization_Energy_ev 10.907

PM7_Energy_Gap_ev 7.341

PM7_Global_Hardness_ev 3.6705

PM7_Global_Softness_ev 0.27244244653316985

PM7_Chemical_Potential_ev -7.2365

PM7_Electronigativity_ev 7.2365

PM7_Back_Donation_Energy_ev -0.917625

PM7_Electrophilicity_ev 7.133487569813377

OPENEYE_Name 2-[5-[3-bromo-6-[[(1~{R},3~{R})-3-methyl-3-(methylcarbamoyl)cyclopentyl]amino]pyrazolo[3,4-d]pyrimidin-1-yl]-2-(5-methyl-1,3,4-thiadiazol-2-yl)phenyl]ethyl-dimethyl-ammonium

SMILES c1cc(cc(c1c2nnc(s2)C)CC[NH+](C)C)n3c4c(cnc(n4)NC5CCC(C5)(C(=O)NC)C)c(n3)Br

Canonical_SMILES CNC(=O)[C@]1(C)CC[C@H](C1)Nc1ncc2c(n1)n(nc2Br)c1ccc(c(c1)CC[NH+](C)C)c1nnc(s1)C

InChI 1/C26H32BrN9OS/c1-15-32-33-23(38-15)19-7-6-18(12-16(19)9-11-35(4)5)36-22-20(21(27)34-36)14-29-25(31-22)30-17-8-10-26(2,13-17)24(37)28-3/h6-7,12,14,17H,8-11,13H2,1-5H3,(H,28,37)(H,29,30,31)/p+1/fC26H33BrN9OS/h28,30,35H/q+1

InChI_3D 1S/C26H32BrN9OS/c1-15-32-33-23(38-15)19-7-6-18(12-16(19)9-11-35(4)5)36-22-20(21(27)34-36)14-29-25(31-22)30-17-8-10-26(2,13-17)24(37)28-3/h6-7,12,14,17H,8-11,13H2,1-5H3,(H,28,37)(H,29,30,31)/p+1/t17-,26-/m1/s1

AuxInfo 1/1/N:20,21,22,23,24,2,1,15,25,16,26,3,17,4,12,7,18,8,6,5,10,9,11,14,13,19,38,34,27,33,28,31,30,29,35,32,36,37/E:(4,5)/F:m/E:m/rA:71cCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNN+OSBrHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;d4;s1;s3d6;s2d3;s5;s5;s6;;;;;s15;;s15s17;s14s16s17;s12;s19;;;;s7;s25;s4d13;d9s13;d10;d11;d12s30;s8s9s29;s13s18;s14s22;s23s24s26;d14;s11s12;s10;s1;s2;s3;s4;s15;s15;s16;s16;s17;s17;s18;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s26;s26;s33;s34;s35;/rC:1.7772,-4.4843,0;1.4666,-3.5283,0;3.1167,-2.9922,0;;.868,-.5079,0;2.7559,-4.6894,0;3.4273,-3.9482,0;2.1348,-2.7774,0;.868,-1.515,0;1.8258,-.1969,0;3.0649,-5.6405,0;3.0671,-7.2603,0;-.868,-1.5137,0;-4.1576,-5.9957,0;-1.5225,-4.7446,0;-2.3885,-5.2474,0;-2.73,-3.662,0;-1.7309,-3.7649,0;-3.1315,-4.5781,0;2.7597,-8.2119,0;-4.6504,-3.7089,0;-5.7387,-6.703,0;6.5701,-3.5985,0;7.3386,-4.7857,0;4.4051,-4.1576,0;5.3829,-4.367,0;-.868,-.5079,0;0,-2.0116,0;2.4178,-1.0115,0;4.0171,-5.951,0;4.0185,-6.9525,0;1.8258,-1.8263,0;-1.7333,-2.0149,0;-5.1523,-5.8929,0;6.3608,-4.5764,0;-3.7493,-6.9085,0;2.4752,-6.4538,0;2.1349,.7541,0;1.4431,-4.8563,0;.9772,-3.4257,0;3.4524,-2.6216,0;0,.5,0;-1.0471,-4.5897,0;-1.3184,-5.2011,0;-2.094,-5.6515,0;-2.7599,-5.5822,0;-3.2063,-3.5096,0;-2.6277,-3.1725,0;-1.2336,-3.7123,0;3.2355,-8.3655,0;2.2839,-8.0582,0;2.6061,-8.6877,0;-4.402,-3.2749,0;-4.8987,-4.1428,0;-5.0844,-3.4605,0;-6.1437,-6.4098,0;-5.3336,-6.9962,0;-6.0319,-7.108,0;6.0812,-3.4938,0;7.0591,-3.7032,0;6.6748,-3.1096,0;7.4433,-4.2968,0;7.2339,-5.2746,0;7.8275,-4.8904,0;4.3004,-4.6465,0;4.5098,-3.6687,0;5.4876,-3.8781,0;5.2782,-4.8559,0;-2.1667,-1.7655,0;-5.3565,-5.4365,0;6.2561,-5.0653,0;

Duplicates CHEMBL5195933_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195750-0005195999/CHEMBL5195933_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195750-0005195999/CHEMBL5195933_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195750-0005195999/CHEMBL5195933_p7.sdf

Formula	C₂₆H₃₃BrN₉OS
MW	599.57
InChIKey	BZXMJNNWMMPTPT-XCTSYHDANA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	71
Number_Heavy_Atoms	38
Number_Rings	5
Number_Bonds	75
Rotat_Bonds	9
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	10
HB_Donor	3
HB_Acceptor	6
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	10
Lipinski_Violations	2
XLogP3	0
XLogP	5.03
logP	3.2725
PSA	143.19
MR	155.352
ABS	0.17
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	224.62698
PM7_Total_Energy_ev	-6001.80573
PM7_Electronic_Energy_ev	-63596.22035
PM7_Dipole_Debye	16.22577
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.907
PM7_LUMO_Energy_ev	-3.566
PM7_COSMO_Area_square_ang	509.33
PM7_COSMO_Volue_cubic_ang	661.98
PM7_Electron_Affinity_ev	3.566
PM7_Ionization_Energy_ev	10.907
PM7_Energy_Gap_ev	7.341
PM7_Global_Hardness_ev	3.6705
PM7_Global_Softness_ev	0.27244244653316985
PM7_Chemical_Potential_ev	-7.2365
PM7_Electronigativity_ev	7.2365
PM7_Back_Donation_Energy_ev	-0.917625
PM7_Electrophilicity_ev	7.133487569813377
OPENEYE_Name	2-[5-[3-bromo-6-[[(1~{R},3~{R})-3-methyl-3-(methylcarbamoyl)cyclopentyl]amino]pyrazolo[3,4-d]pyrimidin-1-yl]-2-(5-methyl-1,3,4-thiadiazol-2-yl)phenyl]ethyl-dimethyl-ammonium
SMILES	c1cc(cc(c1c2nnc(s2)C)CC[NH+](C)C)n3c4c(cnc(n4)NC5CCC(C5)(C(=O)NC)C)c(n3)Br
Canonical_SMILES	CNC(=O)[C@]1(C)CC[C@H](C1)Nc1ncc2c(n1)n(nc2Br)c1ccc(c(c1)CC[NH+](C)C)c1nnc(s1)C
InChI	1/C26H32BrN9OS/c1-15-32-33-23(38-15)19-7-6-18(12-16(19)9-11-35(4)5)36-22-20(21(27)34-36)14-29-25(31-22)30-17-8-10-26(2,13-17)24(37)28-3/h6-7,12,14,17H,8-11,13H2,1-5H3,(H,28,37)(H,29,30,31)/p+1/fC26H33BrN9OS/h28,30,35H/q+1
InChI_3D	1S/C26H32BrN9OS/c1-15-32-33-23(38-15)19-7-6-18(12-16(19)9-11-35(4)5)36-22-20(21(27)34-36)14-29-25(31-22)30-17-8-10-26(2,13-17)24(37)28-3/h6-7,12,14,17H,8-11,13H2,1-5H3,(H,28,37)(H,29,30,31)/p+1/t17-,26-/m1/s1
AuxInfo	1/1/N:20,21,22,23,24,2,1,15,25,16,26,3,17,4,12,7,18,8,6,5,10,9,11,14,13,19,38,34,27,33,28,31,30,29,35,32,36,37/E:(4,5)/F:m/E:m/rA:71cCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNN+OSBrHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;d4;s1;s3d6;s2d3;s5;s5;s6;;;;;s15;;s15s17;s14s16s17;s12;s19;;;;s7;s25;s4d13;d9s13;d10;d11;d12s30;s8s9s29;s13s18;s14s22;s23s24s26;d14;s11s12;s10;s1;s2;s3;s4;s15;s15;s16;s16;s17;s17;s18;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s26;s26;s33;s34;s35;/rC:1.7772,-4.4843,0;1.4666,-3.5283,0;3.1167,-2.9922,0;;.868,-.5079,0;2.7559,-4.6894,0;3.4273,-3.9482,0;2.1348,-2.7774,0;.868,-1.515,0;1.8258,-.1969,0;3.0649,-5.6405,0;3.0671,-7.2603,0;-.868,-1.5137,0;-4.1576,-5.9957,0;-1.5225,-4.7446,0;-2.3885,-5.2474,0;-2.73,-3.662,0;-1.7309,-3.7649,0;-3.1315,-4.5781,0;2.7597,-8.2119,0;-4.6504,-3.7089,0;-5.7387,-6.703,0;6.5701,-3.5985,0;7.3386,-4.7857,0;4.4051,-4.1576,0;5.3829,-4.367,0;-.868,-.5079,0;0,-2.0116,0;2.4178,-1.0115,0;4.0171,-5.951,0;4.0185,-6.9525,0;1.8258,-1.8263,0;-1.7333,-2.0149,0;-5.1523,-5.8929,0;6.3608,-4.5764,0;-3.7493,-6.9085,0;2.4752,-6.4538,0;2.1349,.7541,0;1.4431,-4.8563,0;.9772,-3.4257,0;3.4524,-2.6216,0;0,.5,0;-1.0471,-4.5897,0;-1.3184,-5.2011,0;-2.094,-5.6515,0;-2.7599,-5.5822,0;-3.2063,-3.5096,0;-2.6277,-3.1725,0;-1.2336,-3.7123,0;3.2355,-8.3655,0;2.2839,-8.0582,0;2.6061,-8.6877,0;-4.402,-3.2749,0;-4.8987,-4.1428,0;-5.0844,-3.4605,0;-6.1437,-6.4098,0;-5.3336,-6.9962,0;-6.0319,-7.108,0;6.0812,-3.4938,0;7.0591,-3.7032,0;6.6748,-3.1096,0;7.4433,-4.2968,0;7.2339,-5.2746,0;7.8275,-4.8904,0;4.3004,-4.6465,0;4.5098,-3.6687,0;5.4876,-3.8781,0;5.2782,-4.8559,0;-2.1667,-1.7655,0;-5.3565,-5.4365,0;6.2561,-5.0653,0;
Duplicates	CHEMBL5195933_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195750-0005195999/CHEMBL5195933_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195750-0005195999/CHEMBL5195933_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195750-0005195999/CHEMBL5195933_p7.sdf