CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL101241 (1318)

Formula C₂₇H₃₂N₆O₃S

MW 520.65

InChIKey ADISYWHBTGIIJN-SREBMQDQNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 69

Number_Heavy_Atoms 37

Number_Rings 4

Number_Bonds 72

Rotat_Bonds 11

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 9

HB_Donor 3

HB_Acceptor 5

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 9

Lipinski_Violations 1

XLogP3 0

XLogP 3.5

logP 5.8234

PSA 140.38

MR 144.874

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -41.88997

PM7_Total_Energy_ev -5927.99212

PM7_Electronic_Energy_ev -61757.32646

PM7_Dipole_Debye 3.11806

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.551

PM7_LUMO_Energy_ev -0.827

PM7_COSMO_Area_square_ang 465.48

PM7_COSMO_Volue_cubic_ang 637.97

PM7_Electron_Affinity_ev 0.827

PM7_Ionization_Energy_ev 8.551

PM7_Energy_Gap_ev 7.724

PM7_Global_Hardness_ev 3.862

PM7_Global_Softness_ev 0.2589331952356292

PM7_Chemical_Potential_ev -4.689

PM7_Electronigativity_ev 4.689

PM7_Back_Donation_Energy_ev -0.9655

PM7_Electrophilicity_ev 2.846545960642154

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

SMILES c1cc(ccc1CNC(=O)C(CC(C)C)NS(=O)(=O)c2ccc(cc2)Cn3c4ccncc4nc3C)N

Canonical_SMILES CC(C[C@@H](C(=O)NCc1ccc(cc1)N)NS(=O)(=O)c1ccc(cc1)Cn1c(C)nc2c1ccnc2)C

InChI 1/C27H32N6O3S/c1-18(2)14-24(27(34)30-15-20-4-8-22(28)9-5-20)32-37(35,36)23-10-6-21(7-11-23)17-33-19(3)31-25-16-29-13-12-26(25)33/h4-13,16,18,24,32H,14-15,17,28H2,1-3H3,(H,30,34)/f/h30H

InChI_3D 1S/C27H32N6O3S/c1-18(2)14-24(27(34)30-15-20-4-8-22(28)9-5-20)32-37(35,36)23-10-6-21(7-11-23)17-33-19(3)31-25-16-29-13-12-26(25)33/h4-13,16,18,24,32H,14-15,17,28H2,1-3H3,(H,30,34)/t24-/m0/s1

AuxInfo 1/1/N:21,22,20,1,2,3,4,5,6,7,8,9,10,25,24,11,23,27,18,13,12,16,17,26,14,15,19,31,28,32,29,33,30,34,35,36,37/E:(1,2)(4,5)(6,7)(8,9)(10,11)(35,36)/F:m/E:m/CRV:37.6/rA:69cCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;d1;s2;d3;s4;;d9;;s3d4;s1d2;s11;s9d14;s5d6;s7d8;;;s18;;;s12;s13;;s19s25;s21s22s25;s10d11;s14d18;s15s18s23;s16;s19s24;s26;d19;;;s17s33d35d36;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s24;s24;s25;s25;s26;s27;s31;s31;s32;s33;/rC:-.5947,6.2442,0;-.9554,7.9413,0;2.6406,2.9543,0;4.2907,2.4181,0;-1.578,6.0352,0;-1.9386,7.7323,0;2.9513,3.9103,0;4.6013,3.3741,0;.868,.5079,0;;.868,-1.5037,0;3.3119,2.2131,0;-.2884,7.1961,0;1.736,-1.0071,0;1.736,0,0;-2.2549,6.7782,0;3.9332,4.1251,0;3.2858,-.5036,0;2.337,6.8687,0;4.2858,-.5035,0;3.8775,9.2408,0;2.6915,10.0111,0;3.0029,1.262,0;.6897,7.404,0;3.1073,8.0548,0;3.3151,7.0766,0;2.8994,9.0329,0;0,-1.0058,0;2.6938,-1.3184,0;2.6938,.311,0;-3.2331,6.5703,0;1.6679,7.6119,0;3.523,6.0985,0;2.0279,5.9177,0;4.7831,6.7404,0;5.4251,5.4804,0;4.4741,5.7894,0;-.2596,5.8731,0;-.8002,8.4166,0;2.1517,2.8497,0;4.6247,2.0461,0;-1.7311,5.5592,0;-2.2721,8.1049,0;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;3.9815,8.7517,0;3.7736,9.7299,0;4.3666,9.3447,0;3.1806,10.115,0;2.2024,9.9071,0;2.5876,10.5002,0;3.4784,1.1075,0;2.5273,1.4166,0;.5858,7.8931,0;.7937,6.9149,0;3.5963,8.1587,0;2.6182,7.9508,0;3.8042,7.1805,0;2.4103,8.929,0;-3.5676,6.9419,0;-3.3876,6.0948,0;1.8224,8.0874,0;3.1514,5.7639,0;

Duplicates CHEMBL101241

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101000-0000101249/CHEMBL101241.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101000-0000101249/CHEMBL101241.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101000-0000101249/CHEMBL101241.sdf

Formula	C₂₇H₃₂N₆O₃S
MW	520.65
InChIKey	ADISYWHBTGIIJN-SREBMQDQNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	69
Number_Heavy_Atoms	37
Number_Rings	4
Number_Bonds	72
Rotat_Bonds	11
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	9
HB_Donor	3
HB_Acceptor	5
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	9
Lipinski_Violations	1
XLogP3	0
XLogP	3.5
logP	5.8234
PSA	140.38
MR	144.874
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-41.88997
PM7_Total_Energy_ev	-5927.99212
PM7_Electronic_Energy_ev	-61757.32646
PM7_Dipole_Debye	3.11806
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.551
PM7_LUMO_Energy_ev	-0.827
PM7_COSMO_Area_square_ang	465.48
PM7_COSMO_Volue_cubic_ang	637.97
PM7_Electron_Affinity_ev	0.827
PM7_Ionization_Energy_ev	8.551
PM7_Energy_Gap_ev	7.724
PM7_Global_Hardness_ev	3.862
PM7_Global_Softness_ev	0.2589331952356292
PM7_Chemical_Potential_ev	-4.689
PM7_Electronigativity_ev	4.689
PM7_Back_Donation_Energy_ev	-0.9655
PM7_Electrophilicity_ev	2.846545960642154
OPENEYE_Name	(2~{S})-~{N}-[(4-aminophenyl)methyl]-4-methyl-2-[[4-[(2-methylimidazo[4,5-c]pyridin-1-yl)methyl]phenyl]sulfonylamino]pentanamide
SMILES	c1cc(ccc1CNC(=O)C(CC(C)C)NS(=O)(=O)c2ccc(cc2)Cn3c4ccncc4nc3C)N
Canonical_SMILES	CC(C[C@@H](C(=O)NCc1ccc(cc1)N)NS(=O)(=O)c1ccc(cc1)Cn1c(C)nc2c1ccnc2)C
InChI	1/C27H32N6O3S/c1-18(2)14-24(27(34)30-15-20-4-8-22(28)9-5-20)32-37(35,36)23-10-6-21(7-11-23)17-33-19(3)31-25-16-29-13-12-26(25)33/h4-13,16,18,24,32H,14-15,17,28H2,1-3H3,(H,30,34)/f/h30H
InChI_3D	1S/C27H32N6O3S/c1-18(2)14-24(27(34)30-15-20-4-8-22(28)9-5-20)32-37(35,36)23-10-6-21(7-11-23)17-33-19(3)31-25-16-29-13-12-26(25)33/h4-13,16,18,24,32H,14-15,17,28H2,1-3H3,(H,30,34)/t24-/m0/s1
AuxInfo	1/1/N:21,22,20,1,2,3,4,5,6,7,8,9,10,25,24,11,23,27,18,13,12,16,17,26,14,15,19,31,28,32,29,33,30,34,35,36,37/E:(1,2)(4,5)(6,7)(8,9)(10,11)(35,36)/F:m/E:m/CRV:37.6/rA:69cCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;d1;s2;d3;s4;;d9;;s3d4;s1d2;s11;s9d14;s5d6;s7d8;;;s18;;;s12;s13;;s19s25;s21s22s25;s10d11;s14d18;s15s18s23;s16;s19s24;s26;d19;;;s17s33d35d36;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s24;s24;s25;s25;s26;s27;s31;s31;s32;s33;/rC:-.5947,6.2442,0;-.9554,7.9413,0;2.6406,2.9543,0;4.2907,2.4181,0;-1.578,6.0352,0;-1.9386,7.7323,0;2.9513,3.9103,0;4.6013,3.3741,0;.868,.5079,0;;.868,-1.5037,0;3.3119,2.2131,0;-.2884,7.1961,0;1.736,-1.0071,0;1.736,0,0;-2.2549,6.7782,0;3.9332,4.1251,0;3.2858,-.5036,0;2.337,6.8687,0;4.2858,-.5035,0;3.8775,9.2408,0;2.6915,10.0111,0;3.0029,1.262,0;.6897,7.404,0;3.1073,8.0548,0;3.3151,7.0766,0;2.8994,9.0329,0;0,-1.0058,0;2.6938,-1.3184,0;2.6938,.311,0;-3.2331,6.5703,0;1.6679,7.6119,0;3.523,6.0985,0;2.0279,5.9177,0;4.7831,6.7404,0;5.4251,5.4804,0;4.4741,5.7894,0;-.2596,5.8731,0;-.8002,8.4166,0;2.1517,2.8497,0;4.6247,2.0461,0;-1.7311,5.5592,0;-2.2721,8.1049,0;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;3.9815,8.7517,0;3.7736,9.7299,0;4.3666,9.3447,0;3.1806,10.115,0;2.2024,9.9071,0;2.5876,10.5002,0;3.4784,1.1075,0;2.5273,1.4166,0;.5858,7.8931,0;.7937,6.9149,0;3.5963,8.1587,0;2.6182,7.9508,0;3.8042,7.1805,0;2.4103,8.929,0;-3.5676,6.9419,0;-3.3876,6.0948,0;1.8224,8.0874,0;3.1514,5.7639,0;
Duplicates	CHEMBL101241
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101000-0000101249/CHEMBL101241.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101000-0000101249/CHEMBL101241.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101000-0000101249/CHEMBL101241.sdf