CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5194671 (2537303)

Formula C₂₄H₂₈BrN₉O₃S₂

MW 634.57

InChIKey AGPSOQLCGIGKMT-DHDJHLBQNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 67

Number_Heavy_Atoms 39

Number_Rings 5

Number_Bonds 71

Rotat_Bonds 9

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 12

HB_Donor 3

HB_Acceptor 8

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 8

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 12

Lipinski_Violations 2

XLogP3 0

XLogP 3.79

logP 5.1064

PSA 193.3

MR 153.35

ABS 0.17

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 36.39046

PM7_Total_Energy_ev -6461.35297

PM7_Electronic_Energy_ev -66257.3172

PM7_Dipole_Debye 12.56206

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.878

PM7_LUMO_Energy_ev -1.106

PM7_COSMO_Area_square_ang 505.98

PM7_COSMO_Volue_cubic_ang 665.99

PM7_Electron_Affinity_ev 1.106

PM7_Ionization_Energy_ev 8.878

PM7_Energy_Gap_ev 7.772

PM7_Global_Hardness_ev 3.886

PM7_Global_Softness_ev 0.2573340195573855

PM7_Chemical_Potential_ev -4.992

PM7_Electronigativity_ev 4.992

PM7_Back_Donation_Energy_ev -0.9715

PM7_Electrophilicity_ev 3.206390118373649

OPENEYE_Name (1~{R},3~{R})-3-[[3-bromo-1-[3-(methanesulfonamidomethyl)-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)CNS(=O)(=O)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)CNS(=O)(=O)C)c1nnc(s1)C

InChI 1/C24H28BrN9O3S2/c1-13-31-32-21(38-13)17-6-5-16(9-14(17)11-28-39(4,36)37)34-20-18(19(25)33-34)12-27-23(30-20)29-15-7-8-24(2,10-15)22(35)26-3/h5-6,9,12,15,28H,7-8,10-11H2,1-4H3,(H,26,35)(H,27,29,30)/f/h26,29H

InChI_3D 1S/C24H28BrN9O3S2/c1-13-31-32-21(38-13)17-6-5-16(9-14(17)11-28-39(4,36)37)34-20-18(19(25)33-34)12-27-23(30-20)29-15-7-8-24(2,10-15)22(35)26-3/h5-6,9,12,15,28H,7-8,10-11H2,1-4H3,(H,26,35)(H,27,29,30)/t15-,24-/m1/s1

AuxInfo 1/1/N:20,21,22,23,2,1,15,16,3,17,24,4,12,7,18,8,6,5,10,9,11,14,13,19,39,32,25,33,31,26,29,28,27,30,34,35,36,37,38/E:(36,37)/F:m/E:m/CRV:39.6/rA:67cCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNNOOOSSBrHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;d4;s1;s3d6;s2d3;s5;s5;s6;;;;;s15;;s15s17;s14s16s17;s12;s19;;;s7;s4d13;d9s13;d10;d11;d12s28;s8s9s27;s13s18;s14s22;s24;d14;;;s11s12;s23s33d35d36;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;s31;s32;s33;/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;6.7234,-2.8827,0;4.4051,-4.1576,0;-.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;5.3829,-4.367,0;-3.7493,-6.9085,0;6.7953,-4.2951,0;5.311,-2.9546,0;2.4752,-6.4538,0;6.0532,-3.6248,0;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;6.3524,-2.5476,0;7.0945,-3.2178,0;7.0585,-2.5116,0;4.5098,-3.6687,0;4.3004,-4.6465,0;-2.1667,-1.7655,0;-5.3565,-5.4365,0;5.5367,-4.8427,0;

Duplicates CHEMBL5194671

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194500-0005194749/CHEMBL5194671.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194500-0005194749/CHEMBL5194671.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194500-0005194749/CHEMBL5194671.sdf

Formula	C₂₄H₂₈BrN₉O₃S₂
MW	634.57
InChIKey	AGPSOQLCGIGKMT-DHDJHLBQNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	67
Number_Heavy_Atoms	39
Number_Rings	5
Number_Bonds	71
Rotat_Bonds	9
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	12
HB_Donor	3
HB_Acceptor	8
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	8
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	12
Lipinski_Violations	2
XLogP3	0
XLogP	3.79
logP	5.1064
PSA	193.3
MR	153.35
ABS	0.17
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	36.39046
PM7_Total_Energy_ev	-6461.35297
PM7_Electronic_Energy_ev	-66257.3172
PM7_Dipole_Debye	12.56206
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.878
PM7_LUMO_Energy_ev	-1.106
PM7_COSMO_Area_square_ang	505.98
PM7_COSMO_Volue_cubic_ang	665.99
PM7_Electron_Affinity_ev	1.106
PM7_Ionization_Energy_ev	8.878
PM7_Energy_Gap_ev	7.772
PM7_Global_Hardness_ev	3.886
PM7_Global_Softness_ev	0.2573340195573855
PM7_Chemical_Potential_ev	-4.992
PM7_Electronigativity_ev	4.992
PM7_Back_Donation_Energy_ev	-0.9715
PM7_Electrophilicity_ev	3.206390118373649
OPENEYE_Name	(1~{R},3~{R})-3-[[3-bromo-1-[3-(methanesulfonamidomethyl)-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)CNS(=O)(=O)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)CNS(=O)(=O)C)c1nnc(s1)C
InChI	1/C24H28BrN9O3S2/c1-13-31-32-21(38-13)17-6-5-16(9-14(17)11-28-39(4,36)37)34-20-18(19(25)33-34)12-27-23(30-20)29-15-7-8-24(2,10-15)22(35)26-3/h5-6,9,12,15,28H,7-8,10-11H2,1-4H3,(H,26,35)(H,27,29,30)/f/h26,29H
InChI_3D	1S/C24H28BrN9O3S2/c1-13-31-32-21(38-13)17-6-5-16(9-14(17)11-28-39(4,36)37)34-20-18(19(25)33-34)12-27-23(30-20)29-15-7-8-24(2,10-15)22(35)26-3/h5-6,9,12,15,28H,7-8,10-11H2,1-4H3,(H,26,35)(H,27,29,30)/t15-,24-/m1/s1
AuxInfo	1/1/N:20,21,22,23,2,1,15,16,3,17,24,4,12,7,18,8,6,5,10,9,11,14,13,19,39,32,25,33,31,26,29,28,27,30,34,35,36,37,38/E:(36,37)/F:m/E:m/CRV:39.6/rA:67cCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNNOOOSSBrHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;d4;s1;s3d6;s2d3;s5;s5;s6;;;;;s15;;s15s17;s14s16s17;s12;s19;;;s7;s4d13;d9s13;d10;d11;d12s28;s8s9s27;s13s18;s14s22;s24;d14;;;s11s12;s23s33d35d36;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;s31;s32;s33;/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;6.7234,-2.8827,0;4.4051,-4.1576,0;-.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;5.3829,-4.367,0;-3.7493,-6.9085,0;6.7953,-4.2951,0;5.311,-2.9546,0;2.4752,-6.4538,0;6.0532,-3.6248,0;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;6.3524,-2.5476,0;7.0945,-3.2178,0;7.0585,-2.5116,0;4.5098,-3.6687,0;4.3004,-4.6465,0;-2.1667,-1.7655,0;-5.3565,-5.4365,0;5.5367,-4.8427,0;
Duplicates	CHEMBL5194671
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194500-0005194749/CHEMBL5194671.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194500-0005194749/CHEMBL5194671.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194500-0005194749/CHEMBL5194671.sdf