CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5195911 (2538657)

Formula C₂₄H₂₃N₇O₃S

MW 489.55

InChIKey NTFWYNCLHHYDIR-HRNBZBKQNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 58

Number_Heavy_Atoms 35

Number_Rings 6

Number_Bonds 63

Rotat_Bonds 5

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 10

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 10

Lipinski_Violations 0

XLogP3 0

XLogP 3.03

logP 2.4007

PSA 139.13

MR 137.568

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 23.79685

PM7_Total_Energy_ev -5622.65889

PM7_Electronic_Energy_ev -53718.88167

PM7_Dipole_Debye 6.52354

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.109

PM7_LUMO_Energy_ev -1.194

PM7_COSMO_Area_square_ang 422.97

PM7_COSMO_Volue_cubic_ang 553.56

PM7_Electron_Affinity_ev 1.194

PM7_Ionization_Energy_ev 8.109

PM7_Energy_Gap_ev 6.915

PM7_Global_Hardness_ev 3.4575

PM7_Global_Softness_ev 0.28922631959508316

PM7_Chemical_Potential_ev -4.6515

PM7_Electronigativity_ev 4.6515

PM7_Back_Donation_Energy_ev -0.864375

PM7_Electrophilicity_ev 3.128915726681128

OPENEYE_Name 8-(1~{H}-benzimidazol-2-ylsulfanyl)-3-methyl-7-[(4-morpholinophenyl)methyl]purine-2,6-dione

SMILES c1ccc2c(c1)nc([nH]2)Sc3nc4c(n3Cc5ccc(cc5)N6CCOCC6)c(=O)[nH]c(=O)n4C

Canonical_SMILES Cn1c(=O)[nH]c(=O)c2c1nc(n2Cc1ccc(cc1)N1CCOCC1)Sc1nc2c([nH]1)cccc2

InChI 1/C24H23N7O3S/c1-29-20-19(21(32)28-23(29)33)31(14-15-6-8-16(9-7-15)30-10-12-34-13-11-30)24(27-20)35-22-25-17-4-2-3-5-18(17)26-22/h2-9H,10-14H2,1H3,(H,25,26)(H,28,32,33)/f/h25,28H

InChI_3D 1S/C24H23N7O3S/c1-29-20-19(21(32)28-23(29)33)31(14-15-6-8-16(9-7-15)30-10-12-34-13-11-30)24(27-20)35-22-25-17-4-2-3-5-18(17)26-22/h2-9H,10-14H2,1H3,(H,25,26)(H,28,32,33)

AuxInfo 1/1/N:23,1,2,5,6,3,4,7,8,19,20,21,22,24,9,12,10,11,13,14,17,15,18,16,25,27,26,29,31,30,28,32,33,34,35/E:(2,3)(4,5)(6,7)(8,9)(10,11)(12,13)(17,18)(25,26)/F:23,2,1,6,5,3,4,7,8,19,20,21,22,24,9,12,11,10,13,14,17,15,18,16,27,25,26,29,31,30,28,32,33,34,35/E:(6,7)(8,9)(10,11)(12,13)/rA:58nCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNOOOSHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s1;s2;d3;s4;s3d4;d5;d6s10;s7d8;;d13;;;s13;;;;s19;s20;;s9;s10d15;s14d16;s11s15;s13s16s24;s17s18;s12s19s20;s14s18s23;d17;d18;s21s22;s15s16;s1;s2;s3;s4;s5;s6;s7;s8;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s23;s24;s24;s27;s29;/rC:;0,1.0058,0;8.103,.1981,0;6.8136,-.9628,0;.868,-.4979,0;.868,1.5137,0;8.7756,-.5489,0;7.4862,-1.7098,0;7.1254,-.0126,0;1.736,-.0013,0;1.736,1.0058,0;8.4706,-1.5067,0;5.9968,2.4587,0;5.1246,2.9622,0;3.2858,.5022,0;4.7857,1.3683,0;6.8706,2.9564,0;5.9937,4.465,0;10.1173,-2.0391,0;8.8279,-3.2,0;10.7899,-2.7862,0;9.5005,-3.9471,0;4.2628,4.4627,0;6.4563,.7305,0;2.6938,-.3126,0;4.3761,2.2884,0;2.6938,1.3168,0;5.7872,1.4737,0;6.8648,3.9621,0;9.1397,-2.2499,0;5.1285,3.9622,0;7.7367,2.4564,0;5.9923,5.465,0;10.4849,-3.7439,0;4.2858,.5023,0;-.4327,-.2506,0;-.4337,1.2545,0;8.2568,.6738,0;6.3244,-1.066,0;.8677,-.9979,0;.868,2.0137,0;9.2644,-.4436,0;7.3303,-2.1849,0;9.9291,-1.5759,0;10.5411,-1.7738,0;8.5197,-3.5937,0;8.3869,-2.9644,0;11.0969,-2.3916,0;11.2322,-3.0192,0;9.6859,-4.4114,0;9.0759,-4.2112,0;4.0126,4.0299,0;4.513,4.8956,0;3.8299,4.713,0;6.0847,.396,0;6.8279,1.0651,0;2.8483,1.7923,0;7.2971,4.2134,0;

Duplicates CHEMBL5195911

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195750-0005195999/CHEMBL5195911.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195750-0005195999/CHEMBL5195911.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195750-0005195999/CHEMBL5195911.sdf

Formula	C₂₄H₂₃N₇O₃S
MW	489.55
InChIKey	NTFWYNCLHHYDIR-HRNBZBKQNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	58
Number_Heavy_Atoms	35
Number_Rings	6
Number_Bonds	63
Rotat_Bonds	5
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	10
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	10
Lipinski_Violations	0
XLogP3	0
XLogP	3.03
logP	2.4007
PSA	139.13
MR	137.568
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	23.79685
PM7_Total_Energy_ev	-5622.65889
PM7_Electronic_Energy_ev	-53718.88167
PM7_Dipole_Debye	6.52354
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.109
PM7_LUMO_Energy_ev	-1.194
PM7_COSMO_Area_square_ang	422.97
PM7_COSMO_Volue_cubic_ang	553.56
PM7_Electron_Affinity_ev	1.194
PM7_Ionization_Energy_ev	8.109
PM7_Energy_Gap_ev	6.915
PM7_Global_Hardness_ev	3.4575
PM7_Global_Softness_ev	0.28922631959508316
PM7_Chemical_Potential_ev	-4.6515
PM7_Electronigativity_ev	4.6515
PM7_Back_Donation_Energy_ev	-0.864375
PM7_Electrophilicity_ev	3.128915726681128
OPENEYE_Name	8-(1~{H}-benzimidazol-2-ylsulfanyl)-3-methyl-7-[(4-morpholinophenyl)methyl]purine-2,6-dione
SMILES	c1ccc2c(c1)nc([nH]2)Sc3nc4c(n3Cc5ccc(cc5)N6CCOCC6)c(=O)[nH]c(=O)n4C
Canonical_SMILES	Cn1c(=O)[nH]c(=O)c2c1nc(n2Cc1ccc(cc1)N1CCOCC1)Sc1nc2c([nH]1)cccc2
InChI	1/C24H23N7O3S/c1-29-20-19(21(32)28-23(29)33)31(14-15-6-8-16(9-7-15)30-10-12-34-13-11-30)24(27-20)35-22-25-17-4-2-3-5-18(17)26-22/h2-9H,10-14H2,1H3,(H,25,26)(H,28,32,33)/f/h25,28H
InChI_3D	1S/C24H23N7O3S/c1-29-20-19(21(32)28-23(29)33)31(14-15-6-8-16(9-7-15)30-10-12-34-13-11-30)24(27-20)35-22-25-17-4-2-3-5-18(17)26-22/h2-9H,10-14H2,1H3,(H,25,26)(H,28,32,33)
AuxInfo	1/1/N:23,1,2,5,6,3,4,7,8,19,20,21,22,24,9,12,10,11,13,14,17,15,18,16,25,27,26,29,31,30,28,32,33,34,35/E:(2,3)(4,5)(6,7)(8,9)(10,11)(12,13)(17,18)(25,26)/F:23,2,1,6,5,3,4,7,8,19,20,21,22,24,9,12,11,10,13,14,17,15,18,16,27,25,26,29,31,30,28,32,33,34,35/E:(6,7)(8,9)(10,11)(12,13)/rA:58nCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNOOOSHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s1;s2;d3;s4;s3d4;d5;d6s10;s7d8;;d13;;;s13;;;;s19;s20;;s9;s10d15;s14d16;s11s15;s13s16s24;s17s18;s12s19s20;s14s18s23;d17;d18;s21s22;s15s16;s1;s2;s3;s4;s5;s6;s7;s8;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s23;s24;s24;s27;s29;/rC:;0,1.0058,0;8.103,.1981,0;6.8136,-.9628,0;.868,-.4979,0;.868,1.5137,0;8.7756,-.5489,0;7.4862,-1.7098,0;7.1254,-.0126,0;1.736,-.0013,0;1.736,1.0058,0;8.4706,-1.5067,0;5.9968,2.4587,0;5.1246,2.9622,0;3.2858,.5022,0;4.7857,1.3683,0;6.8706,2.9564,0;5.9937,4.465,0;10.1173,-2.0391,0;8.8279,-3.2,0;10.7899,-2.7862,0;9.5005,-3.9471,0;4.2628,4.4627,0;6.4563,.7305,0;2.6938,-.3126,0;4.3761,2.2884,0;2.6938,1.3168,0;5.7872,1.4737,0;6.8648,3.9621,0;9.1397,-2.2499,0;5.1285,3.9622,0;7.7367,2.4564,0;5.9923,5.465,0;10.4849,-3.7439,0;4.2858,.5023,0;-.4327,-.2506,0;-.4337,1.2545,0;8.2568,.6738,0;6.3244,-1.066,0;.8677,-.9979,0;.868,2.0137,0;9.2644,-.4436,0;7.3303,-2.1849,0;9.9291,-1.5759,0;10.5411,-1.7738,0;8.5197,-3.5937,0;8.3869,-2.9644,0;11.0969,-2.3916,0;11.2322,-3.0192,0;9.6859,-4.4114,0;9.0759,-4.2112,0;4.0126,4.0299,0;4.513,4.8956,0;3.8299,4.713,0;6.0847,.396,0;6.8279,1.0651,0;2.8483,1.7923,0;7.2971,4.2134,0;
Duplicates	CHEMBL5195911
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195750-0005195999/CHEMBL5195911.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195750-0005195999/CHEMBL5195911.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195750-0005195999/CHEMBL5195911.sdf