CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5195933_p0 (2538683)

Formula C₂₆H₃₂BrN₉OS

MW 598.56

InChIKey BZXMJNNWMMPTPT-XYULLFFJNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 70

Number_Heavy_Atoms 38

Number_Rings 5

Number_Bonds 74

Rotat_Bonds 9

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 10

HB_Donor 2

HB_Acceptor 6

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 7

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 10

Lipinski_Violations 2

XLogP3 0

XLogP 5.03

logP 4.6896

PSA 141.99

MR 154.094

ABS 0.17

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 105.51396

PM7_Total_Energy_ev -5993.75442

PM7_Electronic_Energy_ev -62973.5307

PM7_Dipole_Debye 7.99691

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.817

PM7_LUMO_Energy_ev -1.407

PM7_COSMO_Area_square_ang 504.88

PM7_COSMO_Volue_cubic_ang 668.98

PM7_Electron_Affinity_ev 1.407

PM7_Ionization_Energy_ev 8.817

PM7_Energy_Gap_ev 7.41

PM7_Global_Hardness_ev 3.705

PM7_Global_Softness_ev 0.2699055330634278

PM7_Chemical_Potential_ev -5.112

PM7_Electronigativity_ev 5.112

PM7_Back_Donation_Energy_ev -0.92625

PM7_Electrophilicity_ev 3.526659109311741

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

SMILES c1cc(cc(c1c2nnc(s2)C)CCN(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)CCN(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)/f/h28,30H

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)/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:70cCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNNOSBrHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;/rC:3.4273,-3.9482,0;3.1167,-2.9922,0;1.4666,-3.5283,0;;.868,-.5079,0;2.7559,-4.6894,0;1.7772,-4.4843,0;2.1348,-2.7774,0;.868,-1.515,0;1.8258,-.1969,0;3.0649,-5.6405,0;4.0151,-6.9523,0;-.868,-1.5137,0;-4.1587,-5.2457,0;-1.5236,-3.9946,0;-2.3896,-4.4974,0;-2.7311,-2.912,0;-1.7319,-3.0149,0;-3.1326,-3.8281,0;4.823,-7.5416,0;-4.6514,-2.9589,0;-5.7397,-5.953,0;.0832,-7.6671,0;-1.2055,-6.51,0;1.1091,-5.2284,0;.441,-5.9724,0;-.868,-.5079,0;0,-2.0116,0;2.4178,-1.0115,0;2.477,-6.4513,0;3.0645,-7.2624,0;1.8258,-1.8263,0;-1.7333,-2.0149,0;-5.1534,-5.1429,0;-.2271,-6.7165,0;-3.7503,-6.1585,0;4.02,-5.9519,0;2.1349,.7541,0;3.9162,-4.0529,0;3.4524,-2.6216,0;.9772,-3.4257,0;0,.5,0;-1.0482,-3.8397,0;-1.3194,-4.4511,0;-2.0951,-4.9015,0;-2.7609,-4.8322,0;-3.2073,-2.7596,0;-2.6287,-2.4225,0;-1.2347,-2.9623,0;4.5284,-7.9456,0;5.1177,-7.1376,0;5.227,-7.8362,0;-4.4031,-2.5249,0;-4.8998,-3.3928,0;-5.0854,-2.7105,0;-6.1448,-5.6598,0;-5.3347,-6.2462,0;-6.0329,-6.358,0;.5586,-7.512,0;-.3921,-7.8223,0;.2384,-8.1425,0;-1.3088,-6.9992,0;-1.1023,-6.0208,0;-1.6948,-6.4067,0;1.4811,-5.5624,0;.737,-4.8943,0;.813,-6.3065,0;.0689,-5.6384,0;-2.1667,-1.7655,0;-5.3576,-4.6865,0;

Duplicates CHEMBL5195933_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195750-0005195999/CHEMBL5195933_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195750-0005195999/CHEMBL5195933_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195750-0005195999/CHEMBL5195933_p0.sdf

Formula	C₂₆H₃₂BrN₉OS
MW	598.56
InChIKey	BZXMJNNWMMPTPT-XYULLFFJNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	70
Number_Heavy_Atoms	38
Number_Rings	5
Number_Bonds	74
Rotat_Bonds	9
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	10
HB_Donor	2
HB_Acceptor	6
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	7
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	10
Lipinski_Violations	2
XLogP3	0
XLogP	5.03
logP	4.6896
PSA	141.99
MR	154.094
ABS	0.17
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	105.51396
PM7_Total_Energy_ev	-5993.75442
PM7_Electronic_Energy_ev	-62973.5307
PM7_Dipole_Debye	7.99691
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.817
PM7_LUMO_Energy_ev	-1.407
PM7_COSMO_Area_square_ang	504.88
PM7_COSMO_Volue_cubic_ang	668.98
PM7_Electron_Affinity_ev	1.407
PM7_Ionization_Energy_ev	8.817
PM7_Energy_Gap_ev	7.41
PM7_Global_Hardness_ev	3.705
PM7_Global_Softness_ev	0.2699055330634278
PM7_Chemical_Potential_ev	-5.112
PM7_Electronigativity_ev	5.112
PM7_Back_Donation_Energy_ev	-0.92625
PM7_Electrophilicity_ev	3.526659109311741
OPENEYE_Name	(1~{R},3~{R})-3-[[3-bromo-1-[3-[2-(dimethylamino)ethyl]-4-(5-methyl-1,3,4-thiadiazol-2-yl)phenyl]pyrazolo[3,4-d]pyrimidin-6-yl]amino]-~{N},1-dimethyl-cyclopentanecarboxamide
SMILES	c1cc(cc(c1c2nnc(s2)C)CCN(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)CCN(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)/f/h28,30H
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)/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:70cCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNNOSBrHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;/rC:3.4273,-3.9482,0;3.1167,-2.9922,0;1.4666,-3.5283,0;;.868,-.5079,0;2.7559,-4.6894,0;1.7772,-4.4843,0;2.1348,-2.7774,0;.868,-1.515,0;1.8258,-.1969,0;3.0649,-5.6405,0;4.0151,-6.9523,0;-.868,-1.5137,0;-4.1587,-5.2457,0;-1.5236,-3.9946,0;-2.3896,-4.4974,0;-2.7311,-2.912,0;-1.7319,-3.0149,0;-3.1326,-3.8281,0;4.823,-7.5416,0;-4.6514,-2.9589,0;-5.7397,-5.953,0;.0832,-7.6671,0;-1.2055,-6.51,0;1.1091,-5.2284,0;.441,-5.9724,0;-.868,-.5079,0;0,-2.0116,0;2.4178,-1.0115,0;2.477,-6.4513,0;3.0645,-7.2624,0;1.8258,-1.8263,0;-1.7333,-2.0149,0;-5.1534,-5.1429,0;-.2271,-6.7165,0;-3.7503,-6.1585,0;4.02,-5.9519,0;2.1349,.7541,0;3.9162,-4.0529,0;3.4524,-2.6216,0;.9772,-3.4257,0;0,.5,0;-1.0482,-3.8397,0;-1.3194,-4.4511,0;-2.0951,-4.9015,0;-2.7609,-4.8322,0;-3.2073,-2.7596,0;-2.6287,-2.4225,0;-1.2347,-2.9623,0;4.5284,-7.9456,0;5.1177,-7.1376,0;5.227,-7.8362,0;-4.4031,-2.5249,0;-4.8998,-3.3928,0;-5.0854,-2.7105,0;-6.1448,-5.6598,0;-5.3347,-6.2462,0;-6.0329,-6.358,0;.5586,-7.512,0;-.3921,-7.8223,0;.2384,-8.1425,0;-1.3088,-6.9992,0;-1.1023,-6.0208,0;-1.6948,-6.4067,0;1.4811,-5.5624,0;.737,-4.8943,0;.813,-6.3065,0;.0689,-5.6384,0;-2.1667,-1.7655,0;-5.3576,-4.6865,0;
Duplicates	CHEMBL5195933_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195750-0005195999/CHEMBL5195933_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195750-0005195999/CHEMBL5195933_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195750-0005195999/CHEMBL5195933_p0.sdf