CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL112144 (13285)

Formula C₂₇H₂₈BrN₅O₆S

MW 630.51

InChIKey SCOSJTHYNURMHO-NSJMMFDCNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 68

Number_Heavy_Atoms 40

Number_Rings 4

Number_Bonds 71

Rotat_Bonds 12

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 11

HB_Donor 1

HB_Acceptor 6

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 11

Lipinski_Violations 3

XLogP3 0

XLogP 5.11

logP 6.5399

PSA 143.03

MR 152.026

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -92.12919

PM7_Total_Energy_ev -6793.2605

PM7_Electronic_Energy_ev -70251.02299

PM7_Dipole_Debye 11.48956

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.905

PM7_LUMO_Energy_ev -1.18

PM7_COSMO_Area_square_ang 493.14

PM7_COSMO_Volue_cubic_ang 692.88

PM7_Electron_Affinity_ev 1.18

PM7_Ionization_Energy_ev 8.905

PM7_Energy_Gap_ev 7.725

PM7_Global_Hardness_ev 3.8625

PM7_Global_Softness_ev 0.2588996763754045

PM7_Chemical_Potential_ev -5.0425

PM7_Electronigativity_ev 5.0425

PM7_Back_Donation_Energy_ev -0.965625

PM7_Electrophilicity_ev 3.291495954692557

OPENEYE_Name ~{N}-[6-[2-(5-bromopyrimidin-2-yl)oxyethoxy]-5-(2-methoxyphenoxy)pyrimidin-4-yl]-4-~{tert}-butyl-benzenesulfonamide

SMILES c1ccc(c(c1)Oc2c(ncnc2OCCOc3ncc(cn3)Br)NS(=O)(=O)c4ccc(cc4)C(C)(C)C)OC

Canonical_SMILES COc1ccccc1Oc1c(OCCOc2ncc(cn2)Br)ncnc1NS(=O)(=O)c1ccc(cc1)C(C)(C)C

InChI 1/C27H28BrN5O6S/c1-27(2,3)18-9-11-20(12-10-18)40(34,35)33-24-23(39-22-8-6-5-7-21(22)36-4)25(32-17-31-24)37-13-14-38-26-29-15-19(28)16-30-26/h5-12,15-17H,13-14H2,1-4H3,(H,31,32,33)/f/h33H

InChI_3D 1S/C27H28BrN5O6S/c1-27(2,3)18-9-11-20(12-10-18)40(34,35)33-24-23(39-22-8-6-5-7-21(22)36-4)25(32-17-31-24)37-13-14-38-26-29-15-19(28)16-30-26/h5-12,15-17H,13-14H2,1-4H3,(H,31,32,33)

AuxInfo 1/1/N:21,22,23,24,2,1,6,5,3,4,7,8,25,26,9,10,11,12,17,16,14,13,15,18,19,20,27,40,28,29,30,31,32,33,34,36,37,38,35,39/E:(1,2,3)(9,10)(11,12)(15,16)(29,30)(34,35)/F:m/E:m/CRV:40.6/rA:68nCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOOOOSBrHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s1;s2;d3;s4;;;;s3d4;d5;d6s13;;s7d8;d9s10;d15;s15;;;;;;;s25;s12s21s22s23;s9d20;d10s20;d11s18;s11d19;s18;;;s13s15;s14s24;s19s25;s20s26;s16s32d33d34;s17;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s26;s26;s32;/rC:.2322,4.8747,0;-.636,5.371,0;6.9589,10.0078,0;7.8264,8.5053,0;1.099,5.3735,0;-.6375,6.3762,0;6.0884,9.5052,0;6.9559,8.0027,0;0,1.0051,0;.8674,-.4976,0;5.2135,4.9952,0;7.8235,9.5053,0;1.0975,6.3787,0;.2293,6.8851,0;3.4785,6.0001,0;6.0825,8.5001,0;;4.3504,6.5001,0;3.4784,5.0001,0;1.7348,1.0051,0;9.8391,9.5143,0;8.8391,11.2463,0;10.2051,10.8803,0;-.6389,8.3839,0;2.608,3.5026,0;2.6052,2.5026,0;9.3391,10.3803,0;.8674,1.5126,0;1.7348,0,0;5.2222,6.0001,0;4.3416,4.4952,0;4.3504,7.5001,0;4.7164,8.8661,0;5.7164,7.1341,0;1.9643,6.8774,0;.2278,7.8851,0;2.6109,4.5026,0;2.6023,1.5026,0;5.2164,8.0001,0;-.8653,-.5012,0;.2329,4.3747,0;-1.0683,5.1197,0;6.9597,10.5078,0;8.2598,8.2559,0;1.532,5.1235,0;-1.0716,6.6243,0;5.6561,9.7565,0;6.9574,7.5027,0;-.4337,1.2538,0;.8674,-.9976,0;5.645,4.7427,0;9.4061,9.2643,0;10.2721,9.7643,0;10.0891,9.0813,0;9.2721,11.4963,0;8.4061,10.9963,0;8.5891,11.6793,0;10.4551,10.4473,0;9.9551,11.3133,0;10.6381,11.1303,0;-.8883,7.9505,0;-.3895,8.8172,0;-1.0723,8.6332,0;3.108,3.5011,0;2.108,3.504,0;3.1052,2.5011,0;2.1052,2.504,0;3.9174,7.7501,0;

Duplicates CHEMBL112144

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112000-0000112249/CHEMBL112144.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112000-0000112249/CHEMBL112144.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112000-0000112249/CHEMBL112144.sdf

Formula	C₂₇H₂₈BrN₅O₆S
MW	630.51
InChIKey	SCOSJTHYNURMHO-NSJMMFDCNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	68
Number_Heavy_Atoms	40
Number_Rings	4
Number_Bonds	71
Rotat_Bonds	12
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	11
HB_Donor	1
HB_Acceptor	6
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	11
Lipinski_Violations	3
XLogP3	0
XLogP	5.11
logP	6.5399
PSA	143.03
MR	152.026
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-92.12919
PM7_Total_Energy_ev	-6793.2605
PM7_Electronic_Energy_ev	-70251.02299
PM7_Dipole_Debye	11.48956
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.905
PM7_LUMO_Energy_ev	-1.18
PM7_COSMO_Area_square_ang	493.14
PM7_COSMO_Volue_cubic_ang	692.88
PM7_Electron_Affinity_ev	1.18
PM7_Ionization_Energy_ev	8.905
PM7_Energy_Gap_ev	7.725
PM7_Global_Hardness_ev	3.8625
PM7_Global_Softness_ev	0.2588996763754045
PM7_Chemical_Potential_ev	-5.0425
PM7_Electronigativity_ev	5.0425
PM7_Back_Donation_Energy_ev	-0.965625
PM7_Electrophilicity_ev	3.291495954692557
OPENEYE_Name	~{N}-[6-[2-(5-bromopyrimidin-2-yl)oxyethoxy]-5-(2-methoxyphenoxy)pyrimidin-4-yl]-4-~{tert}-butyl-benzenesulfonamide
SMILES	c1ccc(c(c1)Oc2c(ncnc2OCCOc3ncc(cn3)Br)NS(=O)(=O)c4ccc(cc4)C(C)(C)C)OC
Canonical_SMILES	COc1ccccc1Oc1c(OCCOc2ncc(cn2)Br)ncnc1NS(=O)(=O)c1ccc(cc1)C(C)(C)C
InChI	1/C27H28BrN5O6S/c1-27(2,3)18-9-11-20(12-10-18)40(34,35)33-24-23(39-22-8-6-5-7-21(22)36-4)25(32-17-31-24)37-13-14-38-26-29-15-19(28)16-30-26/h5-12,15-17H,13-14H2,1-4H3,(H,31,32,33)/f/h33H
InChI_3D	1S/C27H28BrN5O6S/c1-27(2,3)18-9-11-20(12-10-18)40(34,35)33-24-23(39-22-8-6-5-7-21(22)36-4)25(32-17-31-24)37-13-14-38-26-29-15-19(28)16-30-26/h5-12,15-17H,13-14H2,1-4H3,(H,31,32,33)
AuxInfo	1/1/N:21,22,23,24,2,1,6,5,3,4,7,8,25,26,9,10,11,12,17,16,14,13,15,18,19,20,27,40,28,29,30,31,32,33,34,36,37,38,35,39/E:(1,2,3)(9,10)(11,12)(15,16)(29,30)(34,35)/F:m/E:m/CRV:40.6/rA:68nCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOOOOSBrHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s1;s2;d3;s4;;;;s3d4;d5;d6s13;;s7d8;d9s10;d15;s15;;;;;;;s25;s12s21s22s23;s9d20;d10s20;d11s18;s11d19;s18;;;s13s15;s14s24;s19s25;s20s26;s16s32d33d34;s17;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s26;s26;s32;/rC:.2322,4.8747,0;-.636,5.371,0;6.9589,10.0078,0;7.8264,8.5053,0;1.099,5.3735,0;-.6375,6.3762,0;6.0884,9.5052,0;6.9559,8.0027,0;0,1.0051,0;.8674,-.4976,0;5.2135,4.9952,0;7.8235,9.5053,0;1.0975,6.3787,0;.2293,6.8851,0;3.4785,6.0001,0;6.0825,8.5001,0;;4.3504,6.5001,0;3.4784,5.0001,0;1.7348,1.0051,0;9.8391,9.5143,0;8.8391,11.2463,0;10.2051,10.8803,0;-.6389,8.3839,0;2.608,3.5026,0;2.6052,2.5026,0;9.3391,10.3803,0;.8674,1.5126,0;1.7348,0,0;5.2222,6.0001,0;4.3416,4.4952,0;4.3504,7.5001,0;4.7164,8.8661,0;5.7164,7.1341,0;1.9643,6.8774,0;.2278,7.8851,0;2.6109,4.5026,0;2.6023,1.5026,0;5.2164,8.0001,0;-.8653,-.5012,0;.2329,4.3747,0;-1.0683,5.1197,0;6.9597,10.5078,0;8.2598,8.2559,0;1.532,5.1235,0;-1.0716,6.6243,0;5.6561,9.7565,0;6.9574,7.5027,0;-.4337,1.2538,0;.8674,-.9976,0;5.645,4.7427,0;9.4061,9.2643,0;10.2721,9.7643,0;10.0891,9.0813,0;9.2721,11.4963,0;8.4061,10.9963,0;8.5891,11.6793,0;10.4551,10.4473,0;9.9551,11.3133,0;10.6381,11.1303,0;-.8883,7.9505,0;-.3895,8.8172,0;-1.0723,8.6332,0;3.108,3.5011,0;2.108,3.504,0;3.1052,2.5011,0;2.1052,2.504,0;3.9174,7.7501,0;
Duplicates	CHEMBL112144
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112000-0000112249/CHEMBL112144.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112000-0000112249/CHEMBL112144.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112000-0000112249/CHEMBL112144.sdf