CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL103888 (4005)

Formula C₂₈H₃₄N₆O₃S

MW 534.68

InChIKey PAIZHANROKZDOM-VJSLDGLSNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 72

Number_Heavy_Atoms 38

Number_Rings 4

Number_Bonds 75

Rotat_Bonds 11

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 9

HB_Donor 2

HB_Acceptor 5

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 9

Lipinski_Violations 1

XLogP3 0

XLogP 3.98

logP 5.7747

PSA 131.59

MR 149.775

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -46.0529

PM7_Total_Energy_ev -6077.79172

PM7_Electronic_Energy_ev -64313.96705

PM7_Dipole_Debye 5.37998

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.48

PM7_LUMO_Energy_ev -0.896

PM7_COSMO_Area_square_ang 467.55

PM7_COSMO_Volue_cubic_ang 667.57

PM7_Electron_Affinity_ev 0.896

PM7_Ionization_Energy_ev 8.48

PM7_Energy_Gap_ev 7.584

PM7_Global_Hardness_ev 3.792

PM7_Global_Softness_ev 0.26371308016877637

PM7_Chemical_Potential_ev -4.688

PM7_Electronigativity_ev 4.688

PM7_Back_Donation_Energy_ev -0.948

PM7_Electrophilicity_ev 2.8978565400843883

OPENEYE_Name (2~{S})-~{N}-[(3-aminophenyl)methyl]-4-methyl-2-[methyl-[4-[(2-methylimidazo[4,5-c]pyridin-1-yl)methyl]phenyl]sulfonyl-amino]pentanamide

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

Canonical_SMILES CC(C[C@H](N(S(=O)(=O)c1ccc(cc1)Cn1c(C)nc2c1ccnc2)C)C(=O)NCc1cccc(c1)N)C

InChI 1/C28H34N6O3S/c1-19(2)14-27(28(35)31-16-22-6-5-7-23(29)15-22)33(4)38(36,37)24-10-8-21(9-11-24)18-34-20(3)32-25-17-30-13-12-26(25)34/h5-13,15,17,19,27H,14,16,18,29H2,1-4H3,(H,31,35)/f/h31H

InChI_3D 1S/C28H34N6O3S/c1-19(2)14-27(28(35)31-16-22-6-5-7-23(29)15-22)33(4)38(36,37)24-10-8-21(9-11-24)18-34-20(3)32-25-17-30-13-12-26(25)34/h5-13,15,17,19,27H,14,16,18,29H2,1-4H3,(H,31,35)/t27-/m0/s1

AuxInfo 1/1/N:21,22,20,23,1,2,5,3,4,6,7,8,10,26,9,25,11,24,28,18,12,13,16,17,14,15,27,19,32,29,33,30,34,31,35,36,37,38/E:(1,2)(8,9)(10,11)(36,37)/F:m/E:m/CRV:38.6/rA:72cCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s1;d3;s4;;;d8;;s3d4;s2d9;s11;s8d14;d5s9;s6d7;;;s18;;;;s12;s13;;s19s26;s21s22s26;s10d11;s14d18;s15s18s24;s16;s19s25;s23s27;d19;;;s17s34d36d37;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s25;s25;s26;s26;s27;s28;s32;s32;s33;/rC:8.2669,1.7038,0;8.0548,2.6811,0;4.2907,2.4181,0;2.6406,2.9543,0;7.5209,1.0302,0;4.6013,3.3741,0;2.9513,3.9103,0;.868,.5079,0;6.3581,2.3179,0;;.868,-1.5037,0;3.3119,2.2131,0;7.1041,2.9915,0;1.736,-1.0071,0;1.736,0,0;6.5627,1.3338,0;3.9332,4.1251,0;3.2858,-.5036,0;5.7373,5.2569,0;4.2858,-.5035,0;6.0919,8.3992,0;4.9058,9.1695,0;3.8822,6.7703,0;3.0029,1.262,0;6.8963,3.9697,0;5.3216,7.2132,0;5.5295,6.235,0;5.1137,8.1914,0;0,-1.0058,0;2.6938,-1.3184,0;2.6938,.311,0;5.8205,.6636,0;6.6884,4.9478,0;4.5513,6.0272,0;4.9942,4.5878,0;5.1933,4.7671,0;3.2912,5.3852,0;4.2423,5.0761,0;8.7429,1.5507,0;8.4259,3.0162,0;4.6247,2.0461,0;2.1517,2.8497,0;7.6269,.5415,0;5.0907,3.4766,0;2.6156,4.2809,0;.868,1.0079,0;5.8828,2.4731,0;-.4337,.2487,0;.8677,-2.0037,0;4.2858,-.0035,0;4.2858,-1.0035,0;4.7858,-.5035,0;6.1958,7.9102,0;5.9879,8.8883,0;6.5809,8.5032,0;5.3949,9.2734,0;4.4168,9.0656,0;4.8019,9.6586,0;3.5106,6.4358,0;4.2538,7.1049,0;3.5477,7.1419,0;2.5273,1.4166,0;3.4784,1.1075,0;6.4072,3.8657,0;7.3853,4.0736,0;5.8107,7.3171,0;4.8325,7.1093,0;6.0185,6.339,0;4.6246,8.0874,0;5.9251,.1746,0;5.3447,.8174,0;7.06,5.2824,0;

Duplicates CHEMBL103888

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103750-0000103999/CHEMBL103888.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103750-0000103999/CHEMBL103888.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103750-0000103999/CHEMBL103888.sdf

Formula	C₂₈H₃₄N₆O₃S
MW	534.68
InChIKey	PAIZHANROKZDOM-VJSLDGLSNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	72
Number_Heavy_Atoms	38
Number_Rings	4
Number_Bonds	75
Rotat_Bonds	11
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	9
HB_Donor	2
HB_Acceptor	5
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	9
Lipinski_Violations	1
XLogP3	0
XLogP	3.98
logP	5.7747
PSA	131.59
MR	149.775
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-46.0529
PM7_Total_Energy_ev	-6077.79172
PM7_Electronic_Energy_ev	-64313.96705
PM7_Dipole_Debye	5.37998
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.48
PM7_LUMO_Energy_ev	-0.896
PM7_COSMO_Area_square_ang	467.55
PM7_COSMO_Volue_cubic_ang	667.57
PM7_Electron_Affinity_ev	0.896
PM7_Ionization_Energy_ev	8.48
PM7_Energy_Gap_ev	7.584
PM7_Global_Hardness_ev	3.792
PM7_Global_Softness_ev	0.26371308016877637
PM7_Chemical_Potential_ev	-4.688
PM7_Electronigativity_ev	4.688
PM7_Back_Donation_Energy_ev	-0.948
PM7_Electrophilicity_ev	2.8978565400843883
OPENEYE_Name	(2~{S})-~{N}-[(3-aminophenyl)methyl]-4-methyl-2-[methyl-[4-[(2-methylimidazo[4,5-c]pyridin-1-yl)methyl]phenyl]sulfonyl-amino]pentanamide
SMILES	c1cc(cc(c1)N)CNC(=O)C(CC(C)C)N(C)S(=O)(=O)c2ccc(cc2)Cn3c4ccncc4nc3C
Canonical_SMILES	CC(C[C@H](N(S(=O)(=O)c1ccc(cc1)Cn1c(C)nc2c1ccnc2)C)C(=O)NCc1cccc(c1)N)C
InChI	1/C28H34N6O3S/c1-19(2)14-27(28(35)31-16-22-6-5-7-23(29)15-22)33(4)38(36,37)24-10-8-21(9-11-24)18-34-20(3)32-25-17-30-13-12-26(25)34/h5-13,15,17,19,27H,14,16,18,29H2,1-4H3,(H,31,35)/f/h31H
InChI_3D	1S/C28H34N6O3S/c1-19(2)14-27(28(35)31-16-22-6-5-7-23(29)15-22)33(4)38(36,37)24-10-8-21(9-11-24)18-34-20(3)32-25-17-30-13-12-26(25)34/h5-13,15,17,19,27H,14,16,18,29H2,1-4H3,(H,31,35)/t27-/m0/s1
AuxInfo	1/1/N:21,22,20,23,1,2,5,3,4,6,7,8,10,26,9,25,11,24,28,18,12,13,16,17,14,15,27,19,32,29,33,30,34,31,35,36,37,38/E:(1,2)(8,9)(10,11)(36,37)/F:m/E:m/CRV:38.6/rA:72cCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s1;d3;s4;;;d8;;s3d4;s2d9;s11;s8d14;d5s9;s6d7;;;s18;;;;s12;s13;;s19s26;s21s22s26;s10d11;s14d18;s15s18s24;s16;s19s25;s23s27;d19;;;s17s34d36d37;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s25;s25;s26;s26;s27;s28;s32;s32;s33;/rC:8.2669,1.7038,0;8.0548,2.6811,0;4.2907,2.4181,0;2.6406,2.9543,0;7.5209,1.0302,0;4.6013,3.3741,0;2.9513,3.9103,0;.868,.5079,0;6.3581,2.3179,0;;.868,-1.5037,0;3.3119,2.2131,0;7.1041,2.9915,0;1.736,-1.0071,0;1.736,0,0;6.5627,1.3338,0;3.9332,4.1251,0;3.2858,-.5036,0;5.7373,5.2569,0;4.2858,-.5035,0;6.0919,8.3992,0;4.9058,9.1695,0;3.8822,6.7703,0;3.0029,1.262,0;6.8963,3.9697,0;5.3216,7.2132,0;5.5295,6.235,0;5.1137,8.1914,0;0,-1.0058,0;2.6938,-1.3184,0;2.6938,.311,0;5.8205,.6636,0;6.6884,4.9478,0;4.5513,6.0272,0;4.9942,4.5878,0;5.1933,4.7671,0;3.2912,5.3852,0;4.2423,5.0761,0;8.7429,1.5507,0;8.4259,3.0162,0;4.6247,2.0461,0;2.1517,2.8497,0;7.6269,.5415,0;5.0907,3.4766,0;2.6156,4.2809,0;.868,1.0079,0;5.8828,2.4731,0;-.4337,.2487,0;.8677,-2.0037,0;4.2858,-.0035,0;4.2858,-1.0035,0;4.7858,-.5035,0;6.1958,7.9102,0;5.9879,8.8883,0;6.5809,8.5032,0;5.3949,9.2734,0;4.4168,9.0656,0;4.8019,9.6586,0;3.5106,6.4358,0;4.2538,7.1049,0;3.5477,7.1419,0;2.5273,1.4166,0;3.4784,1.1075,0;6.4072,3.8657,0;7.3853,4.0736,0;5.8107,7.3171,0;4.8325,7.1093,0;6.0185,6.339,0;4.6246,8.0874,0;5.9251,.1746,0;5.3447,.8174,0;7.06,5.2824,0;
Duplicates	CHEMBL103888
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103750-0000103999/CHEMBL103888.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103750-0000103999/CHEMBL103888.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103750-0000103999/CHEMBL103888.sdf