CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5192246 (2534619)

Formula C₂₉H₂₉BrN₆O₅S

MW 653.55

InChIKey VQHGVRGQVKDETK-WUSLAWIHNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 71

Number_Heavy_Atoms 42

Number_Rings 6

Number_Bonds 76

Rotat_Bonds 12

Unbranched_Chain 3

Chiral_Centers 5

ONatoms 11

HB_Donor 4

HB_Acceptor 6

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 11

Lipinski_Violations 2

XLogP3 0

XLogP 3.96

logP 3.2146

PSA 171.89

MR 160.654

ABS 0.17

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 10.38637

PM7_Total_Energy_ev -6941.8216

PM7_Electronic_Energy_ev -74768.51182

PM7_Dipole_Debye 2.50805

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.29

PM7_LUMO_Energy_ev -1.155

PM7_COSMO_Area_square_ang 507.56

PM7_COSMO_Volue_cubic_ang 712.72

PM7_Electron_Affinity_ev 1.155

PM7_Ionization_Energy_ev 8.29

PM7_Energy_Gap_ev 7.135

PM7_Global_Hardness_ev 3.5675

PM7_Global_Softness_ev 0.2803083391730904

PM7_Chemical_Potential_ev -4.7225

PM7_Electronigativity_ev 4.7225

PM7_Back_Donation_Energy_ev -0.891875

PM7_Electrophilicity_ev 3.125719166082691

OPENEYE_Name (1~{S},2~{R},3~{S},4~{R},5~{S})-4-[2-[2-(5-bromo-2-thienyl)ethynyl]-6-[2-(3,4-dimethoxyphenyl)ethylamino]purin-9-yl]-2,3-dihydroxy-~{N}-methyl-bicyclo[3.1.0]hexane-1-carboxamide

SMILES C(#Cc1nc2c(c(n1)NCCc3ccc(c(c3)OC)OC)ncn2C4C5CC5(C(C4O)O)C(=O)NC)c6ccc(s6)Br

Canonical_SMILES CNC(=O)[C@]12C[C@@H]2[C@H]([C@@H]([C@@H]1O)O)n1cnc2c1nc(C#Cc1ccc(s1)Br)nc2NCCc1ccc(c(c1)OC)OC

InChI 1/C29H29BrN6O5S/c1-31-28(39)29-13-17(29)23(24(37)25(29)38)36-14-33-22-26(32-11-10-15-4-7-18(40-2)19(12-15)41-3)34-21(35-27(22)36)9-6-16-5-8-20(30)42-16/h4-5,7-8,12,14,17,23-25,37-38H,10-11,13H2,1-3H3,(H,31,39)(H,32,34,35)/f/h31-32H

InChI_3D 1S/C29H29BrN6O5S/c1-31-28(39)29-13-17(29)23(24(37)25(29)38)36-14-33-22-26(32-11-10-15-4-7-18(40-2)19(12-15)41-3)34-21(35-27(22)36)9-6-16-5-8-20(30)42-16/h4-5,7-8,12,14,17,23-25,37-38H,10-11,13H2,1-3H3,(H,31,39)(H,32,34,35)/t17-,23-,24+,25+,29+/m1/s1

AuxInfo 1/1/N:25,26,27,4,3,1,5,6,2,28,29,7,19,8,11,9,20,13,14,17,10,12,21,22,23,16,15,18,24,42,35,34,30,32,31,33,37,38,36,39,40,41/F:m/rA:71cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOOOOSBrHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:t1;;;d4;s3;;;s1d3;s2;s4d7;;s5;s7d13;d12;s12;d6;;;s19;s20;s21;s22;s18s19s20s23;;;;s11;s28;d8s12;d10s15;s10d16;s8s15s21;s16s29;s18s25;d18;s22;s23;s13s26;s14s27;s9s17;s17;s3;s4;s5;s6;s7;s8;s19;s19;s20;s21;s22;s23;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s29;s29;s34;s35;s37;s38;/rC:-2.5986,-2.5161,0;-1.7333,-2.0149,0;-4.3768,-2.6091,0;-2.5995,3.5,0;-3.4634,4.0038,0;-5.0462,-3.3541,0;-3.4693,1.9987,0;2.4178,-1.0115,0;-3.464,-3.0173,0;-.868,-1.5137,0;-2.5981,2.5,0;.868,-.5079,0;-4.3347,3.5025,0;-4.342,2.4974,0;.868,-1.515,0;;-4.5466,-4.2222,0;5.5478,-4.539,0;4.2583,-2.8761,0;3.28,-3.084,0;2.3665,-3.4907,0;2.4709,-4.4853,0;3.4491,-4.6931,0;3.9491,-3.8271,0;6.5657,-5.9404,0;-5.1941,5.0063,0;-6.0741,2.4999,0;-1.7321,2,0;-.866,1.5,0;1.8258,-.1969,0;0,-2.0116,0;-.868,-.5079,0;1.8258,-1.8263,0;0,1,0;5.6522,-5.5336,0;6.3568,-3.9513,0;.7209,-4.4852,0;2.9084,-6.3575,0;-5.1985,4.0063,0;-5.2088,1.9986,0;-3.5641,-4.0127,0;-4.9537,-5.1355,0;-4.4806,-2.12,0;-2.1662,3.7494,0;-3.4619,4.5038,0;-5.5434,-3.3017,0;-3.4686,1.4987,0;2.9178,-1.0115,0;4.2409,-2.3764,0;4.7534,-2.9457,0;3.1255,-2.6084,0;1.8774,-3.5946,0;2.4187,-4.9825,0;3.9059,-4.8965,0;6.3623,-6.3971,0;6.7691,-5.4836,0;7.0225,-6.1438,0;-4.6941,5.0041,0;-5.6941,5.0085,0;-5.1919,5.5063,0;-5.8235,2.9325,0;-6.3247,2.0672,0;-6.5067,2.7505,0;-1.4821,2.433,0;-1.9821,1.567,0;-.616,1.933,0;-1.116,1.067,0;.433,1.25,0;5.2477,-5.8274,0;.4709,-4.9182,0;3.243,-6.729,0;

Duplicates CHEMBL5192246

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192000-0005192249/CHEMBL5192246.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192000-0005192249/CHEMBL5192246.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192000-0005192249/CHEMBL5192246.sdf

Formula	C₂₉H₂₉BrN₆O₅S
MW	653.55
InChIKey	VQHGVRGQVKDETK-WUSLAWIHNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	71
Number_Heavy_Atoms	42
Number_Rings	6
Number_Bonds	76
Rotat_Bonds	12
Unbranched_Chain	3
Chiral_Centers	5
ONatoms	11
HB_Donor	4
HB_Acceptor	6
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	11
Lipinski_Violations	2
XLogP3	0
XLogP	3.96
logP	3.2146
PSA	171.89
MR	160.654
ABS	0.17
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	10.38637
PM7_Total_Energy_ev	-6941.8216
PM7_Electronic_Energy_ev	-74768.51182
PM7_Dipole_Debye	2.50805
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.29
PM7_LUMO_Energy_ev	-1.155
PM7_COSMO_Area_square_ang	507.56
PM7_COSMO_Volue_cubic_ang	712.72
PM7_Electron_Affinity_ev	1.155
PM7_Ionization_Energy_ev	8.29
PM7_Energy_Gap_ev	7.135
PM7_Global_Hardness_ev	3.5675
PM7_Global_Softness_ev	0.2803083391730904
PM7_Chemical_Potential_ev	-4.7225
PM7_Electronigativity_ev	4.7225
PM7_Back_Donation_Energy_ev	-0.891875
PM7_Electrophilicity_ev	3.125719166082691
OPENEYE_Name	(1~{S},2~{R},3~{S},4~{R},5~{S})-4-[2-[2-(5-bromo-2-thienyl)ethynyl]-6-[2-(3,4-dimethoxyphenyl)ethylamino]purin-9-yl]-2,3-dihydroxy-~{N}-methyl-bicyclo[3.1.0]hexane-1-carboxamide
SMILES	C(#Cc1nc2c(c(n1)NCCc3ccc(c(c3)OC)OC)ncn2C4C5CC5(C(C4O)O)C(=O)NC)c6ccc(s6)Br
Canonical_SMILES	CNC(=O)[C@]12C[C@@H]2[C@H]([C@@H]([C@@H]1O)O)n1cnc2c1nc(C#Cc1ccc(s1)Br)nc2NCCc1ccc(c(c1)OC)OC
InChI	1/C29H29BrN6O5S/c1-31-28(39)29-13-17(29)23(24(37)25(29)38)36-14-33-22-26(32-11-10-15-4-7-18(40-2)19(12-15)41-3)34-21(35-27(22)36)9-6-16-5-8-20(30)42-16/h4-5,7-8,12,14,17,23-25,37-38H,10-11,13H2,1-3H3,(H,31,39)(H,32,34,35)/f/h31-32H
InChI_3D	1S/C29H29BrN6O5S/c1-31-28(39)29-13-17(29)23(24(37)25(29)38)36-14-33-22-26(32-11-10-15-4-7-18(40-2)19(12-15)41-3)34-21(35-27(22)36)9-6-16-5-8-20(30)42-16/h4-5,7-8,12,14,17,23-25,37-38H,10-11,13H2,1-3H3,(H,31,39)(H,32,34,35)/t17-,23-,24+,25+,29+/m1/s1
AuxInfo	1/1/N:25,26,27,4,3,1,5,6,2,28,29,7,19,8,11,9,20,13,14,17,10,12,21,22,23,16,15,18,24,42,35,34,30,32,31,33,37,38,36,39,40,41/F:m/rA:71cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOOOOSBrHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:t1;;;d4;s3;;;s1d3;s2;s4d7;;s5;s7d13;d12;s12;d6;;;s19;s20;s21;s22;s18s19s20s23;;;;s11;s28;d8s12;d10s15;s10d16;s8s15s21;s16s29;s18s25;d18;s22;s23;s13s26;s14s27;s9s17;s17;s3;s4;s5;s6;s7;s8;s19;s19;s20;s21;s22;s23;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s29;s29;s34;s35;s37;s38;/rC:-2.5986,-2.5161,0;-1.7333,-2.0149,0;-4.3768,-2.6091,0;-2.5995,3.5,0;-3.4634,4.0038,0;-5.0462,-3.3541,0;-3.4693,1.9987,0;2.4178,-1.0115,0;-3.464,-3.0173,0;-.868,-1.5137,0;-2.5981,2.5,0;.868,-.5079,0;-4.3347,3.5025,0;-4.342,2.4974,0;.868,-1.515,0;;-4.5466,-4.2222,0;5.5478,-4.539,0;4.2583,-2.8761,0;3.28,-3.084,0;2.3665,-3.4907,0;2.4709,-4.4853,0;3.4491,-4.6931,0;3.9491,-3.8271,0;6.5657,-5.9404,0;-5.1941,5.0063,0;-6.0741,2.4999,0;-1.7321,2,0;-.866,1.5,0;1.8258,-.1969,0;0,-2.0116,0;-.868,-.5079,0;1.8258,-1.8263,0;0,1,0;5.6522,-5.5336,0;6.3568,-3.9513,0;.7209,-4.4852,0;2.9084,-6.3575,0;-5.1985,4.0063,0;-5.2088,1.9986,0;-3.5641,-4.0127,0;-4.9537,-5.1355,0;-4.4806,-2.12,0;-2.1662,3.7494,0;-3.4619,4.5038,0;-5.5434,-3.3017,0;-3.4686,1.4987,0;2.9178,-1.0115,0;4.2409,-2.3764,0;4.7534,-2.9457,0;3.1255,-2.6084,0;1.8774,-3.5946,0;2.4187,-4.9825,0;3.9059,-4.8965,0;6.3623,-6.3971,0;6.7691,-5.4836,0;7.0225,-6.1438,0;-4.6941,5.0041,0;-5.6941,5.0085,0;-5.1919,5.5063,0;-5.8235,2.9325,0;-6.3247,2.0672,0;-6.5067,2.7505,0;-1.4821,2.433,0;-1.9821,1.567,0;-.616,1.933,0;-1.116,1.067,0;.433,1.25,0;5.2477,-5.8274,0;.4709,-4.9182,0;3.243,-6.729,0;
Duplicates	CHEMBL5192246
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192000-0005192249/CHEMBL5192246.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192000-0005192249/CHEMBL5192246.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192000-0005192249/CHEMBL5192246.sdf