CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL101746 (1880)

Formula C₂₁H₂₁N₅O₂S

MW 407.49

InChIKey AKVZBOMXDOBEDJ-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 50

Number_Heavy_Atoms 29

Number_Rings 4

Number_Bonds 53

Rotat_Bonds 5

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 7

HB_Donor 1

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 3.03

logP 4.8573

PSA 102.49

MR 114.662

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 25.16429

PM7_Total_Energy_ev -4560.05048

PM7_Electronic_Energy_ev -40712.97221

PM7_Dipole_Debye 6.08375

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.42

PM7_LUMO_Energy_ev -0.941

PM7_COSMO_Area_square_ang 361.73

PM7_COSMO_Volue_cubic_ang 474.92

PM7_Electron_Affinity_ev 0.941

PM7_Ionization_Energy_ev 8.42

PM7_Energy_Gap_ev 7.479

PM7_Global_Hardness_ev 3.7395

PM7_Global_Softness_ev 0.26741542987030353

PM7_Chemical_Potential_ev -4.6805

PM7_Electronigativity_ev 4.6805

PM7_Back_Donation_Energy_ev -0.934875

PM7_Electrophilicity_ev 2.929145641128493

OPENEYE_Name ~{N}-(3-aminophenyl)-~{N}-methyl-4-[(2-methylimidazo[4,5-c]pyridin-1-yl)methyl]benzenesulfonamide

SMILES c1cc(cc(c1)N(C)S(=O)(=O)c2ccc(cc2)Cn3c4ccncc4nc3C)N

Canonical_SMILES Nc1cccc(c1)N(S(=O)(=O)c1ccc(cc1)Cn1c(C)nc2c1ccnc2)C

InChI 1/C21H21N5O2S/c1-15-24-20-13-23-11-10-21(20)26(15)14-16-6-8-19(9-7-16)29(27,28)25(2)18-5-3-4-17(22)12-18/h3-13H,14,22H2,1-2H3

InChI_3D 1S/C21H21N5O2S/c1-15-24-20-13-23-11-10-21(20)26(15)14-16-6-8-19(9-7-16)29(27,28)25(2)18-5-3-4-17(22)12-18/h3-13H,14,22H2,1-2H3

AuxInfo 1/0/N:19,20,1,4,5,2,3,6,7,8,10,9,11,21,18,12,15,16,17,13,14,25,22,23,26,24,27,28,29/E:(6,7)(8,9)(27,28)/CRV:29.6/rA:50cCCCCCCCCCCCCCCCCCCCCCNNNNNOOSHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;s1;d2;s3;;;d8;;s2d3;s11;s8d13;s4d9;d5s9;s6d7;;s18;;s12;s10d11;s13d18;s14s18s21;s15;s16s20;;;s17s26d27d28;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s19;s19;s19;s20;s20;s20;s21;s21;s25;s25;/rC:3.0128,9.0325,0;2.6406,2.9543,0;4.2907,2.4181,0;2.0352,8.8218,0;3.6854,8.2855,0;2.9513,3.9103,0;4.6013,3.3741,0;.868,.5079,0;2.396,7.1246,0;;.868,-1.5037,0;3.3119,2.2131,0;1.736,-1.0071,0;1.736,0,0;1.7234,7.8716,0;3.3804,7.3277,0;3.9332,4.1251,0;3.2858,-.5036,0;4.2858,-.5035,0;5.5295,6.235,0;3.0029,1.262,0;0,-1.0058,0;2.6938,-1.3184,0;2.6938,.311,0;.7449,7.6651,0;4.5513,6.0272,0;3.2912,5.3852,0;5.1933,4.7671,0;4.2423,5.0761,0;3.1666,9.5082,0;2.1517,2.8497,0;4.6247,2.0461,0;1.7007,9.1934,0;4.1741,8.3908,0;2.6156,4.2809,0;5.0907,3.4766,0;.868,1.0079,0;2.2401,6.6495,0;-.4337,.2487,0;.8677,-2.0037,0;4.2858,-.0035,0;4.2858,-1.0035,0;4.7858,-.5035,0;5.4255,6.7241,0;5.6334,5.746,0;6.0185,6.339,0;3.4784,1.1075,0;2.5273,1.4166,0;.4109,8.0372,0;.5897,7.1898,0;

Duplicates CHEMBL101746

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101500-0000101749/CHEMBL101746.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101500-0000101749/CHEMBL101746.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101500-0000101749/CHEMBL101746.sdf

Formula	C₂₁H₂₁N₅O₂S
MW	407.49
InChIKey	AKVZBOMXDOBEDJ-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	50
Number_Heavy_Atoms	29
Number_Rings	4
Number_Bonds	53
Rotat_Bonds	5
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	7
HB_Donor	1
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	3.03
logP	4.8573
PSA	102.49
MR	114.662
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	25.16429
PM7_Total_Energy_ev	-4560.05048
PM7_Electronic_Energy_ev	-40712.97221
PM7_Dipole_Debye	6.08375
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.42
PM7_LUMO_Energy_ev	-0.941
PM7_COSMO_Area_square_ang	361.73
PM7_COSMO_Volue_cubic_ang	474.92
PM7_Electron_Affinity_ev	0.941
PM7_Ionization_Energy_ev	8.42
PM7_Energy_Gap_ev	7.479
PM7_Global_Hardness_ev	3.7395
PM7_Global_Softness_ev	0.26741542987030353
PM7_Chemical_Potential_ev	-4.6805
PM7_Electronigativity_ev	4.6805
PM7_Back_Donation_Energy_ev	-0.934875
PM7_Electrophilicity_ev	2.929145641128493
OPENEYE_Name	~{N}-(3-aminophenyl)-~{N}-methyl-4-[(2-methylimidazo[4,5-c]pyridin-1-yl)methyl]benzenesulfonamide
SMILES	c1cc(cc(c1)N(C)S(=O)(=O)c2ccc(cc2)Cn3c4ccncc4nc3C)N
Canonical_SMILES	Nc1cccc(c1)N(S(=O)(=O)c1ccc(cc1)Cn1c(C)nc2c1ccnc2)C
InChI	1/C21H21N5O2S/c1-15-24-20-13-23-11-10-21(20)26(15)14-16-6-8-19(9-7-16)29(27,28)25(2)18-5-3-4-17(22)12-18/h3-13H,14,22H2,1-2H3
InChI_3D	1S/C21H21N5O2S/c1-15-24-20-13-23-11-10-21(20)26(15)14-16-6-8-19(9-7-16)29(27,28)25(2)18-5-3-4-17(22)12-18/h3-13H,14,22H2,1-2H3
AuxInfo	1/0/N:19,20,1,4,5,2,3,6,7,8,10,9,11,21,18,12,15,16,17,13,14,25,22,23,26,24,27,28,29/E:(6,7)(8,9)(27,28)/CRV:29.6/rA:50cCCCCCCCCCCCCCCCCCCCCCNNNNNOOSHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;s1;d2;s3;;;d8;;s2d3;s11;s8d13;s4d9;d5s9;s6d7;;s18;;s12;s10d11;s13d18;s14s18s21;s15;s16s20;;;s17s26d27d28;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s19;s19;s19;s20;s20;s20;s21;s21;s25;s25;/rC:3.0128,9.0325,0;2.6406,2.9543,0;4.2907,2.4181,0;2.0352,8.8218,0;3.6854,8.2855,0;2.9513,3.9103,0;4.6013,3.3741,0;.868,.5079,0;2.396,7.1246,0;;.868,-1.5037,0;3.3119,2.2131,0;1.736,-1.0071,0;1.736,0,0;1.7234,7.8716,0;3.3804,7.3277,0;3.9332,4.1251,0;3.2858,-.5036,0;4.2858,-.5035,0;5.5295,6.235,0;3.0029,1.262,0;0,-1.0058,0;2.6938,-1.3184,0;2.6938,.311,0;.7449,7.6651,0;4.5513,6.0272,0;3.2912,5.3852,0;5.1933,4.7671,0;4.2423,5.0761,0;3.1666,9.5082,0;2.1517,2.8497,0;4.6247,2.0461,0;1.7007,9.1934,0;4.1741,8.3908,0;2.6156,4.2809,0;5.0907,3.4766,0;.868,1.0079,0;2.2401,6.6495,0;-.4337,.2487,0;.8677,-2.0037,0;4.2858,-.0035,0;4.2858,-1.0035,0;4.7858,-.5035,0;5.4255,6.7241,0;5.6334,5.746,0;6.0185,6.339,0;3.4784,1.1075,0;2.5273,1.4166,0;.4109,8.0372,0;.5897,7.1898,0;
Duplicates	CHEMBL101746
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101500-0000101749/CHEMBL101746.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101500-0000101749/CHEMBL101746.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101500-0000101749/CHEMBL101746.sdf