CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5188895 (2530904)

Formula C₂₁H₂₁N₇O₃S

MW 451.5

InChIKey DGZLTZBVRCIWCD-CHHPPJJSNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 53

Number_Heavy_Atoms 32

Number_Rings 5

Number_Bonds 57

Rotat_Bonds 6

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 10

HB_Donor 3

HB_Acceptor 5

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 10

Lipinski_Violations 0

XLogP3 0

XLogP 0.37

logP 4.0257

PSA 133.51

MR 124.068

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 21.143

PM7_Total_Energy_ev -5227.00431

PM7_Electronic_Energy_ev -46838.0285

PM7_Dipole_Debye 6.50226

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.655

PM7_LUMO_Energy_ev -0.968

PM7_COSMO_Area_square_ang 396.88

PM7_COSMO_Volue_cubic_ang 506.88

PM7_Electron_Affinity_ev 0.968

PM7_Ionization_Energy_ev 8.655

PM7_Energy_Gap_ev 7.687

PM7_Global_Hardness_ev 3.8435

PM7_Global_Softness_ev 0.2601795238714713

PM7_Chemical_Potential_ev -4.8115

PM7_Electronigativity_ev 4.8115

PM7_Back_Donation_Energy_ev -0.960875

PM7_Electrophilicity_ev 3.0116472290880707

OPENEYE_Name ~{N}4-(3~{H}-benzimidazol-5-yl)-~{N}2-(4-morpholinosulfonylphenyl)pyrimidine-2,4-diamine

SMILES c1cc(cc2c1nc[nH]2)Nc3ccnc(n3)Nc4ccc(cc4)S(=O)(=O)N5CCOCC5

Canonical_SMILES O=S(=O)(c1ccc(cc1)Nc1nccc(n1)Nc1ccc2c(c1)[nH]cn2)N1CCOCC1

InChI 1/C21H21N7O3S/c29-32(30,28-9-11-31-12-10-28)17-4-1-15(2-5-17)26-21-22-8-7-20(27-21)25-16-3-6-18-19(13-16)24-14-23-18/h1-8,13-14H,9-12H2,(H,23,24)(H2,22,25,26,27)/f/h24-26H

InChI_3D 1S/C21H21N7O3S/c29-32(30,28-9-11-31-12-10-28)17-4-1-15(2-5-17)26-21-22-8-7-20(27-21)25-16-3-6-18-19(13-16)24-14-23-18/h1-8,13-14H,9-12H2,(H,23,24)(H2,22,25,26,27)

AuxInfo 1/1/N:3,4,2,5,6,1,7,9,18,19,20,21,8,10,13,14,15,11,12,16,17,22,23,25,27,28,24,26,29,30,31,32/E:(1,2)(4,5)(9,10)(11,12)(29,30)/F:m/E:m/CRV:32.6/rA:53nCCCCCCCCCCCCCCCCCCCCCNNNNNNNOOOSHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;d3;s4;;;d7;;s1;s8d11;s3d4;s2d8;s5d6;s7;;;;s18;s19;s9d17;d10s11;d16s17;s10s12;s18s19;s14s16;s13s17;;;s20s21;s15s26d29d30;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s18;s18;s19;s19;s20;s20;s21;s21;s25;s27;s28;/rC:.868,-.4979,0;;-3.4439,-3.0093,0;-4.3201,-1.5118,0;-4.3115,-3.5169,0;-5.1877,-2.0194,0;-2.5981,1.5006,0;.868,1.5137,0;-3.4671,.9955,0;3.2858,.5022,0;1.736,-.0013,0;1.736,1.0058,0;-3.4527,-2.0093,0;0,1.0058,0;-5.1878,-3.0246,0;-1.732,1.0008,0;-2.5953,-.5043,0;-6.9054,-5.0346,0;-7.7816,-3.5371,0;-7.773,-5.5422,0;-8.6492,-4.0448,0;-3.47,-.0094,0;2.6938,-.3126,0;-1.7264,.0008,0;2.6938,1.3168,0;-6.9141,-4.0346,0;-.8675,1.5033,0;-2.5895,-1.5043,0;-5.5459,-4.3927,0;-6.556,-2.6665,0;-8.6493,-5.0499,0;-6.051,-3.5296,0;.8677,-.9979,0;-.4327,-.2506,0;-3.0091,-3.2561,0;-4.3223,-1.0118,0;-4.3072,-4.0169,0;-5.6215,-1.7707,0;-2.5989,2.0006,0;.868,2.0137,0;-3.9001,1.2455,0;3.7858,.5022,0;-6.4136,-4.944,0;-6.7312,-5.5033,0;-8.1048,-3.1556,0;-7.4617,-3.1528,0;-7.4486,-5.9228,0;-8.0906,-5.9284,0;-9.1414,-4.1325,0;-8.822,-3.5756,0;2.8483,1.7923,0;-.8689,2.0033,0;-2.1551,-1.7518,0;

Duplicates CHEMBL5188895

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188750-0005188999/CHEMBL5188895.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188750-0005188999/CHEMBL5188895.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188750-0005188999/CHEMBL5188895.sdf

Formula	C₂₁H₂₁N₇O₃S
MW	451.5
InChIKey	DGZLTZBVRCIWCD-CHHPPJJSNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	53
Number_Heavy_Atoms	32
Number_Rings	5
Number_Bonds	57
Rotat_Bonds	6
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	10
HB_Donor	3
HB_Acceptor	5
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	10
Lipinski_Violations	0
XLogP3	0
XLogP	0.37
logP	4.0257
PSA	133.51
MR	124.068
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	21.143
PM7_Total_Energy_ev	-5227.00431
PM7_Electronic_Energy_ev	-46838.0285
PM7_Dipole_Debye	6.50226
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.655
PM7_LUMO_Energy_ev	-0.968
PM7_COSMO_Area_square_ang	396.88
PM7_COSMO_Volue_cubic_ang	506.88
PM7_Electron_Affinity_ev	0.968
PM7_Ionization_Energy_ev	8.655
PM7_Energy_Gap_ev	7.687
PM7_Global_Hardness_ev	3.8435
PM7_Global_Softness_ev	0.2601795238714713
PM7_Chemical_Potential_ev	-4.8115
PM7_Electronigativity_ev	4.8115
PM7_Back_Donation_Energy_ev	-0.960875
PM7_Electrophilicity_ev	3.0116472290880707
OPENEYE_Name	~{N}4-(3~{H}-benzimidazol-5-yl)-~{N}2-(4-morpholinosulfonylphenyl)pyrimidine-2,4-diamine
SMILES	c1cc(cc2c1nc[nH]2)Nc3ccnc(n3)Nc4ccc(cc4)S(=O)(=O)N5CCOCC5
Canonical_SMILES	O=S(=O)(c1ccc(cc1)Nc1nccc(n1)Nc1ccc2c(c1)[nH]cn2)N1CCOCC1
InChI	1/C21H21N7O3S/c29-32(30,28-9-11-31-12-10-28)17-4-1-15(2-5-17)26-21-22-8-7-20(27-21)25-16-3-6-18-19(13-16)24-14-23-18/h1-8,13-14H,9-12H2,(H,23,24)(H2,22,25,26,27)/f/h24-26H
InChI_3D	1S/C21H21N7O3S/c29-32(30,28-9-11-31-12-10-28)17-4-1-15(2-5-17)26-21-22-8-7-20(27-21)25-16-3-6-18-19(13-16)24-14-23-18/h1-8,13-14H,9-12H2,(H,23,24)(H2,22,25,26,27)
AuxInfo	1/1/N:3,4,2,5,6,1,7,9,18,19,20,21,8,10,13,14,15,11,12,16,17,22,23,25,27,28,24,26,29,30,31,32/E:(1,2)(4,5)(9,10)(11,12)(29,30)/F:m/E:m/CRV:32.6/rA:53nCCCCCCCCCCCCCCCCCCCCCNNNNNNNOOOSHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;d3;s4;;;d7;;s1;s8d11;s3d4;s2d8;s5d6;s7;;;;s18;s19;s9d17;d10s11;d16s17;s10s12;s18s19;s14s16;s13s17;;;s20s21;s15s26d29d30;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s18;s18;s19;s19;s20;s20;s21;s21;s25;s27;s28;/rC:.868,-.4979,0;;-3.4439,-3.0093,0;-4.3201,-1.5118,0;-4.3115,-3.5169,0;-5.1877,-2.0194,0;-2.5981,1.5006,0;.868,1.5137,0;-3.4671,.9955,0;3.2858,.5022,0;1.736,-.0013,0;1.736,1.0058,0;-3.4527,-2.0093,0;0,1.0058,0;-5.1878,-3.0246,0;-1.732,1.0008,0;-2.5953,-.5043,0;-6.9054,-5.0346,0;-7.7816,-3.5371,0;-7.773,-5.5422,0;-8.6492,-4.0448,0;-3.47,-.0094,0;2.6938,-.3126,0;-1.7264,.0008,0;2.6938,1.3168,0;-6.9141,-4.0346,0;-.8675,1.5033,0;-2.5895,-1.5043,0;-5.5459,-4.3927,0;-6.556,-2.6665,0;-8.6493,-5.0499,0;-6.051,-3.5296,0;.8677,-.9979,0;-.4327,-.2506,0;-3.0091,-3.2561,0;-4.3223,-1.0118,0;-4.3072,-4.0169,0;-5.6215,-1.7707,0;-2.5989,2.0006,0;.868,2.0137,0;-3.9001,1.2455,0;3.7858,.5022,0;-6.4136,-4.944,0;-6.7312,-5.5033,0;-8.1048,-3.1556,0;-7.4617,-3.1528,0;-7.4486,-5.9228,0;-8.0906,-5.9284,0;-9.1414,-4.1325,0;-8.822,-3.5756,0;2.8483,1.7923,0;-.8689,2.0033,0;-2.1551,-1.7518,0;
Duplicates	CHEMBL5188895
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188750-0005188999/CHEMBL5188895.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188750-0005188999/CHEMBL5188895.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188750-0005188999/CHEMBL5188895.sdf