CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL103728 (3837)

Formula C₂₇H₃₀N₆O₃S

MW 518.63

InChIKey MOZOVXPGODUHEI-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 67

Number_Heavy_Atoms 37

Number_Rings 5

Number_Bonds 71

Rotat_Bonds 8

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 1

XLogP3 0

XLogP 2.96

logP 5.0559

PSA 122.8

MR 148.242

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -9.63216

PM7_Total_Energy_ev -5900.22385

PM7_Electronic_Energy_ev -57007.4307

PM7_Dipole_Debye 4.15316

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.961

PM7_LUMO_Energy_ev -0.604

PM7_COSMO_Area_square_ang 494.82

PM7_COSMO_Volue_cubic_ang 611.31

PM7_Electron_Affinity_ev 0.604

PM7_Ionization_Energy_ev 8.961

PM7_Energy_Gap_ev 8.357

PM7_Global_Hardness_ev 4.1785

PM7_Global_Softness_ev 0.23932033026205576

PM7_Chemical_Potential_ev -4.7825

PM7_Electronigativity_ev 4.7825

PM7_Back_Donation_Energy_ev -1.044625

PM7_Electrophilicity_ev 2.736903942802441

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

SMILES c1ccc(cc1)N(CC(=O)N2CCC(CC2)Cn3c4ccncc4nc3C)S(=O)(=O)c5ccc(cc5)N

Canonical_SMILES Nc1ccc(cc1)S(=O)(=O)N(c1ccccc1)CC(=O)N1CCC(CC1)Cn1c(C)nc2c1ccnc2

InChI 1/C27H30N6O3S/c1-20-30-25-17-29-14-11-26(25)32(20)18-21-12-15-31(16-13-21)27(34)19-33(23-5-3-2-4-6-23)37(35,36)24-9-7-22(28)8-10-24/h2-11,14,17,21H,12-13,15-16,18-19,28H2,1H3

InChI_3D 1S/C27H30N6O3S/c1-20-30-25-17-29-14-11-26(25)32(20)18-21-12-15-31(16-13-21)27(34)19-33(23-5-3-2-4-6-23)37(35,36)24-9-7-22(28)8-10-24/h2-11,14,17,21H,12-13,15-16,18-19,28H2,1H3

AuxInfo 1/0/N:25,1,2,3,4,5,6,7,8,9,10,20,21,11,22,23,12,27,26,18,24,15,16,17,13,14,19,32,28,29,31,30,33,34,35,36,37/E:(3,4)(5,6)(7,8)(9,10)(12,13)(15,16)(35,36)/CRV:37.6/rA:67cCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d6;s7;;d10;;s12;s10d13;s6d7;d4s5;s8d9;;;;;s20;s21;s20s21;s18;s19;s24;s11d12;s13d18;s14s18s27;s19s22s23;s15;s16s26;d19;;;s17s33d35d36;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s20;s20;s21;s21;s22;s22;s23;s23;s24;s25;s25;s25;s26;s26;s27;s27;s32;s32;/rC:7.9967,-.1713,0;7.1119,.2948,0;8.8458,.357,0;7.0759,1.2994,0;8.8098,1.3616,0;11.2997,4.7158,0;10.3789,6.1863,0;10.4477,4.1823,0;9.527,5.6528,0;.868,.5079,0;;.868,-1.5037,0;1.736,-1.0071,0;1.736,0,0;11.261,5.7151,0;7.9246,1.8379,0;9.557,4.6481,0;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;6.9785,4.0554,0;3.0029,1.262,0;0,-1.0058,0;2.6938,-1.3184,0;2.6938,.311,0;5.2476,3.9933,0;12.1085,6.2458,0;7.8619,3.5867,0;6.0593,5.5234,0;9.2402,3.2699,0;8.1788,4.965,0;8.7095,4.1174,0;8.0146,-.6709,0;6.6885,.0289,0;9.2871,.122,0;6.6335,1.5324,0;9.2343,1.6257,0;11.7417,4.4821,0;10.3617,6.686,0;10.4671,3.6827,0;9.086,5.8885,0;.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;7.2129,4.4971,0;6.7442,3.6137,0;3.4784,1.1075,0;2.5273,1.4166,0;12.0906,6.7455,0;12.5502,6.0115,0;

Duplicates CHEMBL103728

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103500-0000103749/CHEMBL103728.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103500-0000103749/CHEMBL103728.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103500-0000103749/CHEMBL103728.sdf

Formula	C₂₇H₃₀N₆O₃S
MW	518.63
InChIKey	MOZOVXPGODUHEI-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	67
Number_Heavy_Atoms	37
Number_Rings	5
Number_Bonds	71
Rotat_Bonds	8
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	1
XLogP3	0
XLogP	2.96
logP	5.0559
PSA	122.8
MR	148.242
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-9.63216
PM7_Total_Energy_ev	-5900.22385
PM7_Electronic_Energy_ev	-57007.4307
PM7_Dipole_Debye	4.15316
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.961
PM7_LUMO_Energy_ev	-0.604
PM7_COSMO_Area_square_ang	494.82
PM7_COSMO_Volue_cubic_ang	611.31
PM7_Electron_Affinity_ev	0.604
PM7_Ionization_Energy_ev	8.961
PM7_Energy_Gap_ev	8.357
PM7_Global_Hardness_ev	4.1785
PM7_Global_Softness_ev	0.23932033026205576
PM7_Chemical_Potential_ev	-4.7825
PM7_Electronigativity_ev	4.7825
PM7_Back_Donation_Energy_ev	-1.044625
PM7_Electrophilicity_ev	2.736903942802441
OPENEYE_Name	4-amino-~{N}-[2-[4-[(2-methylimidazo[4,5-c]pyridin-1-yl)methyl]-1-piperidyl]-2-oxo-ethyl]-~{N}-phenyl-benzenesulfonamide
SMILES	c1ccc(cc1)N(CC(=O)N2CCC(CC2)Cn3c4ccncc4nc3C)S(=O)(=O)c5ccc(cc5)N
Canonical_SMILES	Nc1ccc(cc1)S(=O)(=O)N(c1ccccc1)CC(=O)N1CCC(CC1)Cn1c(C)nc2c1ccnc2
InChI	1/C27H30N6O3S/c1-20-30-25-17-29-14-11-26(25)32(20)18-21-12-15-31(16-13-21)27(34)19-33(23-5-3-2-4-6-23)37(35,36)24-9-7-22(28)8-10-24/h2-11,14,17,21H,12-13,15-16,18-19,28H2,1H3
InChI_3D	1S/C27H30N6O3S/c1-20-30-25-17-29-14-11-26(25)32(20)18-21-12-15-31(16-13-21)27(34)19-33(23-5-3-2-4-6-23)37(35,36)24-9-7-22(28)8-10-24/h2-11,14,17,21H,12-13,15-16,18-19,28H2,1H3
AuxInfo	1/0/N:25,1,2,3,4,5,6,7,8,9,10,20,21,11,22,23,12,27,26,18,24,15,16,17,13,14,19,32,28,29,31,30,33,34,35,36,37/E:(3,4)(5,6)(7,8)(9,10)(12,13)(15,16)(35,36)/CRV:37.6/rA:67cCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d6;s7;;d10;;s12;s10d13;s6d7;d4s5;s8d9;;;;;s20;s21;s20s21;s18;s19;s24;s11d12;s13d18;s14s18s27;s19s22s23;s15;s16s26;d19;;;s17s33d35d36;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s20;s20;s21;s21;s22;s22;s23;s23;s24;s25;s25;s25;s26;s26;s27;s27;s32;s32;/rC:7.9967,-.1713,0;7.1119,.2948,0;8.8458,.357,0;7.0759,1.2994,0;8.8098,1.3616,0;11.2997,4.7158,0;10.3789,6.1863,0;10.4477,4.1823,0;9.527,5.6528,0;.868,.5079,0;;.868,-1.5037,0;1.736,-1.0071,0;1.736,0,0;11.261,5.7151,0;7.9246,1.8379,0;9.557,4.6481,0;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;6.9785,4.0554,0;3.0029,1.262,0;0,-1.0058,0;2.6938,-1.3184,0;2.6938,.311,0;5.2476,3.9933,0;12.1085,6.2458,0;7.8619,3.5867,0;6.0593,5.5234,0;9.2402,3.2699,0;8.1788,4.965,0;8.7095,4.1174,0;8.0146,-.6709,0;6.6885,.0289,0;9.2871,.122,0;6.6335,1.5324,0;9.2343,1.6257,0;11.7417,4.4821,0;10.3617,6.686,0;10.4671,3.6827,0;9.086,5.8885,0;.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;7.2129,4.4971,0;6.7442,3.6137,0;3.4784,1.1075,0;2.5273,1.4166,0;12.0906,6.7455,0;12.5502,6.0115,0;
Duplicates	CHEMBL103728
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103500-0000103749/CHEMBL103728.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103500-0000103749/CHEMBL103728.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103500-0000103749/CHEMBL103728.sdf