CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL103295 (3400)

Formula C₂₉H₃₅N₅O₄S

MW 549.69

InChIKey YWMFQJDQBCMKJR-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 74

Number_Heavy_Atoms 39

Number_Rings 4

Number_Bonds 77

Rotat_Bonds 12

Unbranched_Chain 3

Chiral_Centers 1

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 4.84

logP 6.2009

PSA 128.79

MR 152.865

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -80.09415

PM7_Total_Energy_ev -6322.85969

PM7_Electronic_Energy_ev -65791.67985

PM7_Dipole_Debye 5.97758

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.586

PM7_LUMO_Energy_ev -0.87

PM7_COSMO_Area_square_ang 520.13

PM7_COSMO_Volue_cubic_ang 672.18

PM7_Electron_Affinity_ev 0.87

PM7_Ionization_Energy_ev 8.586

PM7_Energy_Gap_ev 7.716

PM7_Global_Hardness_ev 3.858

PM7_Global_Softness_ev 0.2592016588906169

PM7_Chemical_Potential_ev -4.728

PM7_Electronigativity_ev 4.728

PM7_Back_Donation_Energy_ev -0.9645

PM7_Electrophilicity_ev 2.8970948678071538

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

SMILES c1cc(ccc1CN(C(C(=O)OCC)CC(C)C)S(=O)(=O)c2ccc(cc2)Cn3c4ccncc4nc3C)N

Canonical_SMILES CCOC(=O)[C@@H](N(S(=O)(=O)c1ccc(cc1)Cn1c(C)nc2c1ccnc2)Cc1ccc(cc1)N)CC(C)C

InChI 1/C29H35N5O4S/c1-5-38-29(35)28(16-20(2)3)34(19-23-6-10-24(30)11-7-23)39(36,37)25-12-8-22(9-13-25)18-33-21(4)32-26-17-31-15-14-27(26)33/h6-15,17,20,28H,5,16,18-19,30H2,1-4H3

InChI_3D 1S/C29H35N5O4S/c1-5-38-29(35)28(16-20(2)3)34(19-23-6-10-24(30)11-7-23)39(36,37)25-12-8-22(9-13-25)18-33-21(4)32-26-17-31-15-14-27(26)33/h6-15,17,20,28H,5,16,18-19,30H2,1-4H3/t28-/m0/s1

AuxInfo 1/0/N:21,22,23,20,27,1,2,3,4,5,6,7,8,9,10,26,11,24,25,29,18,12,13,16,17,14,15,28,19,33,30,31,32,34,35,36,37,38,39/E:(2,3)(6,7)(8,9)(10,11)(12,13)(36,37)/CRV:39.6/rA:74cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;d1;s2;d3;s4;;d9;;s3d4;s1d2;s11;s9d14;s5d6;s7d8;;;s18;;;;s12;s13;;s21;s19s26;s22s23s26;s10d11;s14d18;s15s18s24;s16;s25s28;d19;;;s19s27;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;s27;s28;s29;s33;s33;/rC:2.2355,7.3028,0;3.5249,8.4637,0;2.6406,2.9543,0;4.2907,2.4181,0;1.5629,8.0498,0;2.8523,9.2107,0;2.9513,3.9103,0;4.6013,3.3741,0;.868,.5079,0;;.868,-1.5037,0;3.3119,2.2131,0;3.2131,7.5135,0;1.736,-1.0071,0;1.736,0,0;1.8679,9.0076,0;3.9332,4.1251,0;3.2858,-.5036,0;5.3216,7.2132,0;4.2858,-.5035,0;5.649,9.8386,0;7.6937,5.6726,0;8.4639,6.8587,0;3.0029,1.262,0;3.8822,6.7703,0;6.5076,6.4429,0;5.8569,8.8605,0;5.5295,6.235,0;7.4858,6.6508,0;0,-1.0058,0;2.6938,-1.3184,0;2.6938,.311,0;1.1988,9.7507,0;4.5513,6.0272,0;4.3705,7.5222,0;3.2912,5.3852,0;5.1933,4.7671,0;6.0648,7.8823,0;4.2423,5.0761,0;2.0817,6.827,0;4.0142,8.5669,0;2.1517,2.8497,0;4.6247,2.0461,0;1.0742,7.9444,0;3.0083,9.6858,0;2.6156,4.2809,0;5.0907,3.4766,0;.868,1.0079,0;-.4337,.2487,0;.8677,-2.0037,0;4.2858,-.0035,0;4.2858,-1.0035,0;4.7858,-.5035,0;6.1381,9.9426,0;5.1599,9.7347,0;5.5451,10.3277,0;8.1827,5.7766,0;7.2046,5.5687,0;7.7976,5.1836,0;8.36,7.3478,0;8.5679,6.3696,0;8.953,6.9626,0;3.4784,1.1075,0;2.5273,1.4166,0;4.2538,7.1049,0;3.5106,6.4358,0;6.4037,6.932,0;6.6116,5.9538,0;5.3678,8.7565,0;6.346,8.9644,0;5.6334,5.746,0;7.3818,7.1399,0;.7098,9.6468,0;1.3534,10.2263,0;

Duplicates CHEMBL103295

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103250-0000103499/CHEMBL103295.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103250-0000103499/CHEMBL103295.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103250-0000103499/CHEMBL103295.sdf

Formula	C₂₉H₃₅N₅O₄S
MW	549.69
InChIKey	YWMFQJDQBCMKJR-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	74
Number_Heavy_Atoms	39
Number_Rings	4
Number_Bonds	77
Rotat_Bonds	12
Unbranched_Chain	3
Chiral_Centers	1
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	4.84
logP	6.2009
PSA	128.79
MR	152.865
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-80.09415
PM7_Total_Energy_ev	-6322.85969
PM7_Electronic_Energy_ev	-65791.67985
PM7_Dipole_Debye	5.97758
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.586
PM7_LUMO_Energy_ev	-0.87
PM7_COSMO_Area_square_ang	520.13
PM7_COSMO_Volue_cubic_ang	672.18
PM7_Electron_Affinity_ev	0.87
PM7_Ionization_Energy_ev	8.586
PM7_Energy_Gap_ev	7.716
PM7_Global_Hardness_ev	3.858
PM7_Global_Softness_ev	0.2592016588906169
PM7_Chemical_Potential_ev	-4.728
PM7_Electronigativity_ev	4.728
PM7_Back_Donation_Energy_ev	-0.9645
PM7_Electrophilicity_ev	2.8970948678071538
OPENEYE_Name	ethyl (2~{S})-2-[(4-aminophenyl)methyl-[4-[(2-methylimidazo[4,5-c]pyridin-1-yl)methyl]phenyl]sulfonyl-amino]-4-methyl-pentanoate
SMILES	c1cc(ccc1CN(C(C(=O)OCC)CC(C)C)S(=O)(=O)c2ccc(cc2)Cn3c4ccncc4nc3C)N
Canonical_SMILES	CCOC(=O)[C@@H](N(S(=O)(=O)c1ccc(cc1)Cn1c(C)nc2c1ccnc2)Cc1ccc(cc1)N)CC(C)C
InChI	1/C29H35N5O4S/c1-5-38-29(35)28(16-20(2)3)34(19-23-6-10-24(30)11-7-23)39(36,37)25-12-8-22(9-13-25)18-33-21(4)32-26-17-31-15-14-27(26)33/h6-15,17,20,28H,5,16,18-19,30H2,1-4H3
InChI_3D	1S/C29H35N5O4S/c1-5-38-29(35)28(16-20(2)3)34(19-23-6-10-24(30)11-7-23)39(36,37)25-12-8-22(9-13-25)18-33-21(4)32-26-17-31-15-14-27(26)33/h6-15,17,20,28H,5,16,18-19,30H2,1-4H3/t28-/m0/s1
AuxInfo	1/0/N:21,22,23,20,27,1,2,3,4,5,6,7,8,9,10,26,11,24,25,29,18,12,13,16,17,14,15,28,19,33,30,31,32,34,35,36,37,38,39/E:(2,3)(6,7)(8,9)(10,11)(12,13)(36,37)/CRV:39.6/rA:74cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;d1;s2;d3;s4;;d9;;s3d4;s1d2;s11;s9d14;s5d6;s7d8;;;s18;;;;s12;s13;;s21;s19s26;s22s23s26;s10d11;s14d18;s15s18s24;s16;s25s28;d19;;;s19s27;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;s27;s28;s29;s33;s33;/rC:2.2355,7.3028,0;3.5249,8.4637,0;2.6406,2.9543,0;4.2907,2.4181,0;1.5629,8.0498,0;2.8523,9.2107,0;2.9513,3.9103,0;4.6013,3.3741,0;.868,.5079,0;;.868,-1.5037,0;3.3119,2.2131,0;3.2131,7.5135,0;1.736,-1.0071,0;1.736,0,0;1.8679,9.0076,0;3.9332,4.1251,0;3.2858,-.5036,0;5.3216,7.2132,0;4.2858,-.5035,0;5.649,9.8386,0;7.6937,5.6726,0;8.4639,6.8587,0;3.0029,1.262,0;3.8822,6.7703,0;6.5076,6.4429,0;5.8569,8.8605,0;5.5295,6.235,0;7.4858,6.6508,0;0,-1.0058,0;2.6938,-1.3184,0;2.6938,.311,0;1.1988,9.7507,0;4.5513,6.0272,0;4.3705,7.5222,0;3.2912,5.3852,0;5.1933,4.7671,0;6.0648,7.8823,0;4.2423,5.0761,0;2.0817,6.827,0;4.0142,8.5669,0;2.1517,2.8497,0;4.6247,2.0461,0;1.0742,7.9444,0;3.0083,9.6858,0;2.6156,4.2809,0;5.0907,3.4766,0;.868,1.0079,0;-.4337,.2487,0;.8677,-2.0037,0;4.2858,-.0035,0;4.2858,-1.0035,0;4.7858,-.5035,0;6.1381,9.9426,0;5.1599,9.7347,0;5.5451,10.3277,0;8.1827,5.7766,0;7.2046,5.5687,0;7.7976,5.1836,0;8.36,7.3478,0;8.5679,6.3696,0;8.953,6.9626,0;3.4784,1.1075,0;2.5273,1.4166,0;4.2538,7.1049,0;3.5106,6.4358,0;6.4037,6.932,0;6.6116,5.9538,0;5.3678,8.7565,0;6.346,8.9644,0;5.6334,5.746,0;7.3818,7.1399,0;.7098,9.6468,0;1.3534,10.2263,0;
Duplicates	CHEMBL103295
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103250-0000103499/CHEMBL103295.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103250-0000103499/CHEMBL103295.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103250-0000103499/CHEMBL103295.sdf