CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL103727 (3836)

Formula C₂₅H₃₄N₆O₃S

MW 498.64

InChIKey XVKBESXAVSYXAS-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 69

Number_Heavy_Atoms 35

Number_Rings 4

Number_Bonds 72

Rotat_Bonds 9

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 9

HB_Donor 1

HB_Acceptor 5

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 9

Lipinski_Violations 0

XLogP3 0

XLogP 2.47

logP 4.5073

PSA 122.8

MR 141.445

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -56.82413

PM7_Total_Energy_ev -5709.43556

PM7_Electronic_Energy_ev -55731.94155

PM7_Dipole_Debye 5.3118

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.047

PM7_LUMO_Energy_ev -0.571

PM7_COSMO_Area_square_ang 490.86

PM7_COSMO_Volue_cubic_ang 600.19

PM7_Electron_Affinity_ev 0.571

PM7_Ionization_Energy_ev 9.047

PM7_Energy_Gap_ev 8.476

PM7_Global_Hardness_ev 4.238

PM7_Global_Softness_ev 0.23596035865974516

PM7_Chemical_Potential_ev -4.809

PM7_Electronigativity_ev 4.809

PM7_Back_Donation_Energy_ev -1.0595

PM7_Electrophilicity_ev 2.728466375648891

OPENEYE_Name 4-amino-~{N}-isobutyl-~{N}-[2-[4-[(2-methylimidazo[4,5-c]pyridin-1-yl)methyl]-1-piperidyl]-2-oxo-ethyl]benzenesulfonamide

SMILES c1cc(ccc1N)S(=O)(=O)N(CC(=O)N2CCC(CC2)Cn3c4ccncc4nc3C)CC(C)C

Canonical_SMILES CC(CN(S(=O)(=O)c1ccc(cc1)N)CC(=O)N1CCC(CC1)Cn1c(C)nc2c1ccnc2)C

InChI 1/C25H34N6O3S/c1-18(2)15-30(35(33,34)22-6-4-21(26)5-7-22)17-25(32)29-12-9-20(10-13-29)16-31-19(3)28-23-14-27-11-8-24(23)31/h4-8,11,14,18,20H,9-10,12-13,15-17,26H2,1-3H3

InChI_3D 1S/C25H34N6O3S/c1-18(2)15-30(35(33,34)22-6-4-21(26)5-7-22)17-25(32)29-12-9-20(10-13-29)16-31-19(3)28-23-14-27-11-8-24(23)31/h4-8,11,14,18,20H,9-10,12-13,15-17,26H2,1-3H3

AuxInfo 1/0/N:20,21,19,1,2,3,4,5,14,15,6,16,17,7,24,23,22,25,12,18,10,11,8,9,13,30,26,27,29,31,28,32,33,34,35/E:(1,2)(4,5)(6,7)(9,10)(12,13)(33,34)/CRV:35.6/rA:69cCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;d5;;s7;s5d8;s1d2;s3d4;;;;;s14;s15;s14s15;s12;;;s13;s18;;s20s21s24;s6d7;s8d12;s9s12s23;s13s16s17;s10;s22s24;d13;;;s11s31d33d34;s1;s2;s3;s4;s5;s6;s7;s14;s14;s15;s15;s16;s16;s17;s17;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s23;s23;s24;s24;s25;s30;s30;/rC:9.4613,7.6518,0;8.5405,9.1223,0;8.6093,7.1183,0;7.6885,8.5889,0;.868,.5079,0;;.868,-1.5037,0;1.736,-1.0071,0;1.736,0,0;9.4225,8.6511,0;7.7186,7.5842,0;3.2858,-.5036,0;6.0952,4.524,0;3.505,3.9257,0;4.4257,2.4552,0;4.3569,4.4591,0;5.2777,2.9886,0;3.5437,2.9264,0;4.2858,-.5035,0;4.7254,8.3434,0;3.3733,7.9287,0;6.0593,5.5234,0;3.0029,1.262,0;5.1401,6.9914,0;4.2567,7.46,0;0,-1.0058,0;2.6938,-1.3184,0;2.6938,.311,0;5.2476,3.9933,0;10.2701,9.1818,0;6.0235,6.5227,0;6.9785,4.0554,0;7.4018,6.2059,0;6.3403,7.901,0;6.8711,7.0535,0;9.9033,7.4181,0;8.5233,9.622,0;8.6287,6.6187,0;7.2475,8.8245,0;.868,1.0079,0;-.4337,.2487,0;.8677,-2.0037,0;3.0162,3.8203,0;3.3168,4.3889,0;4.7603,2.0836,0;4.1175,2.0615,0;4.0213,4.8297,0;4.6628,4.8546,0;5.7671,3.0911,0;5.4645,2.5248,0;3.0484,2.995,0;4.2858,-.0035,0;4.2858,-1.0035,0;4.7858,-.5035,0;5.1671,8.1091,0;4.2837,8.5777,0;4.9597,8.7851,0;3.6077,8.3704,0;3.139,7.487,0;2.9317,8.163,0;5.5597,5.5055,0;6.559,5.5413,0;3.4784,1.1075,0;2.5273,1.4166,0;5.3744,7.4331,0;4.9058,6.5497,0;4.0224,7.0183,0;10.2522,9.6815,0;10.7118,8.9475,0;

Duplicates CHEMBL103727

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103500-0000103749/CHEMBL103727.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103500-0000103749/CHEMBL103727.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103500-0000103749/CHEMBL103727.sdf

Formula	C₂₅H₃₄N₆O₃S
MW	498.64
InChIKey	XVKBESXAVSYXAS-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	69
Number_Heavy_Atoms	35
Number_Rings	4
Number_Bonds	72
Rotat_Bonds	9
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	9
HB_Donor	1
HB_Acceptor	5
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	9
Lipinski_Violations	0
XLogP3	0
XLogP	2.47
logP	4.5073
PSA	122.8
MR	141.445
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-56.82413
PM7_Total_Energy_ev	-5709.43556
PM7_Electronic_Energy_ev	-55731.94155
PM7_Dipole_Debye	5.3118
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.047
PM7_LUMO_Energy_ev	-0.571
PM7_COSMO_Area_square_ang	490.86
PM7_COSMO_Volue_cubic_ang	600.19
PM7_Electron_Affinity_ev	0.571
PM7_Ionization_Energy_ev	9.047
PM7_Energy_Gap_ev	8.476
PM7_Global_Hardness_ev	4.238
PM7_Global_Softness_ev	0.23596035865974516
PM7_Chemical_Potential_ev	-4.809
PM7_Electronigativity_ev	4.809
PM7_Back_Donation_Energy_ev	-1.0595
PM7_Electrophilicity_ev	2.728466375648891
OPENEYE_Name	4-amino-~{N}-isobutyl-~{N}-[2-[4-[(2-methylimidazo[4,5-c]pyridin-1-yl)methyl]-1-piperidyl]-2-oxo-ethyl]benzenesulfonamide
SMILES	c1cc(ccc1N)S(=O)(=O)N(CC(=O)N2CCC(CC2)Cn3c4ccncc4nc3C)CC(C)C
Canonical_SMILES	CC(CN(S(=O)(=O)c1ccc(cc1)N)CC(=O)N1CCC(CC1)Cn1c(C)nc2c1ccnc2)C
InChI	1/C25H34N6O3S/c1-18(2)15-30(35(33,34)22-6-4-21(26)5-7-22)17-25(32)29-12-9-20(10-13-29)16-31-19(3)28-23-14-27-11-8-24(23)31/h4-8,11,14,18,20H,9-10,12-13,15-17,26H2,1-3H3
InChI_3D	1S/C25H34N6O3S/c1-18(2)15-30(35(33,34)22-6-4-21(26)5-7-22)17-25(32)29-12-9-20(10-13-29)16-31-19(3)28-23-14-27-11-8-24(23)31/h4-8,11,14,18,20H,9-10,12-13,15-17,26H2,1-3H3
AuxInfo	1/0/N:20,21,19,1,2,3,4,5,14,15,6,16,17,7,24,23,22,25,12,18,10,11,8,9,13,30,26,27,29,31,28,32,33,34,35/E:(1,2)(4,5)(6,7)(9,10)(12,13)(33,34)/CRV:35.6/rA:69cCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;d5;;s7;s5d8;s1d2;s3d4;;;;;s14;s15;s14s15;s12;;;s13;s18;;s20s21s24;s6d7;s8d12;s9s12s23;s13s16s17;s10;s22s24;d13;;;s11s31d33d34;s1;s2;s3;s4;s5;s6;s7;s14;s14;s15;s15;s16;s16;s17;s17;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s23;s23;s24;s24;s25;s30;s30;/rC:9.4613,7.6518,0;8.5405,9.1223,0;8.6093,7.1183,0;7.6885,8.5889,0;.868,.5079,0;;.868,-1.5037,0;1.736,-1.0071,0;1.736,0,0;9.4225,8.6511,0;7.7186,7.5842,0;3.2858,-.5036,0;6.0952,4.524,0;3.505,3.9257,0;4.4257,2.4552,0;4.3569,4.4591,0;5.2777,2.9886,0;3.5437,2.9264,0;4.2858,-.5035,0;4.7254,8.3434,0;3.3733,7.9287,0;6.0593,5.5234,0;3.0029,1.262,0;5.1401,6.9914,0;4.2567,7.46,0;0,-1.0058,0;2.6938,-1.3184,0;2.6938,.311,0;5.2476,3.9933,0;10.2701,9.1818,0;6.0235,6.5227,0;6.9785,4.0554,0;7.4018,6.2059,0;6.3403,7.901,0;6.8711,7.0535,0;9.9033,7.4181,0;8.5233,9.622,0;8.6287,6.6187,0;7.2475,8.8245,0;.868,1.0079,0;-.4337,.2487,0;.8677,-2.0037,0;3.0162,3.8203,0;3.3168,4.3889,0;4.7603,2.0836,0;4.1175,2.0615,0;4.0213,4.8297,0;4.6628,4.8546,0;5.7671,3.0911,0;5.4645,2.5248,0;3.0484,2.995,0;4.2858,-.0035,0;4.2858,-1.0035,0;4.7858,-.5035,0;5.1671,8.1091,0;4.2837,8.5777,0;4.9597,8.7851,0;3.6077,8.3704,0;3.139,7.487,0;2.9317,8.163,0;5.5597,5.5055,0;6.559,5.5413,0;3.4784,1.1075,0;2.5273,1.4166,0;5.3744,7.4331,0;4.9058,6.5497,0;4.0224,7.0183,0;10.2522,9.6815,0;10.7118,8.9475,0;
Duplicates	CHEMBL103727
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103500-0000103749/CHEMBL103727.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103500-0000103749/CHEMBL103727.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103500-0000103749/CHEMBL103727.sdf