CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL108278_p0 (8842)

Formula C₃₁H₃₅N₅O₄S

MW 573.71

InChIKey JFGAZVOQOJZFHA-ZYMSVLFVNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 76

Number_Heavy_Atoms 41

Number_Rings 5

Number_Bonds 80

Rotat_Bonds 10

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 9

HB_Donor 4

HB_Acceptor 4

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 9

Lipinski_Violations 1

XLogP3 0

XLogP 3.17

logP 5.8095

PSA 145.77

MR 163.898

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -95.08863

PM7_Total_Energy_ev -6569.55157

PM7_Electronic_Energy_ev -70423.74208

PM7_Dipole_Debye 5.20409

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.544

PM7_LUMO_Energy_ev -0.478

PM7_COSMO_Area_square_ang 507.68

PM7_COSMO_Volue_cubic_ang 694.58

PM7_Electron_Affinity_ev 0.478

PM7_Ionization_Energy_ev 8.544

PM7_Energy_Gap_ev 8.066

PM7_Global_Hardness_ev 4.033

PM7_Global_Softness_ev 0.24795437639474338

PM7_Chemical_Potential_ev -4.511

PM7_Electronigativity_ev 4.511

PM7_Back_Donation_Energy_ev -1.00825

PM7_Electrophilicity_ev 2.5228268038680883

OPENEYE_Name 2-amino-~{N}-[(1~{R})-1-(1~{H}-indol-3-ylmethyl)-2-oxo-2-[6-(p-tolylsulfonylamino)-3,4-dihydro-1~{H}-isoquinolin-2-yl]ethyl]-2-methyl-propanamide

SMILES c1ccc2c(c1)c(c[nH]2)CC(C(=O)N3Cc4ccc(cc4CC3)NS(=O)(=O)c5ccc(cc5)C)NC(=O)C(C)(C)N

Canonical_SMILES Cc1ccc(cc1)S(=O)(=O)Nc1ccc2c(c1)CCN(C2)C(=O)[C@@H](Cc1c[nH]c2c1cccc2)NC(=O)C(N)(C)C

InChI 1/C31H35N5O4S/c1-20-8-12-25(13-9-20)41(39,40)35-24-11-10-22-19-36(15-14-21(22)16-24)29(37)28(34-30(38)31(2,3)32)17-23-18-33-27-7-5-4-6-26(23)27/h4-13,16,18,28,33,35H,14-15,17,19,32H2,1-3H3,(H,34,38)/f/h34H

InChI_3D 1S/C31H35N5O4S/c1-20-8-12-25(13-9-20)41(39,40)35-24-11-10-22-19-36(15-14-21(22)16-24)29(37)28(34-30(38)31(2,3)32)17-23-18-33-27-7-5-4-6-26(23)27/h4-13,16,18,28,33,35H,14-15,17,19,32H2,1-3H3,(H,34,38)/t28-/m1/s1

AuxInfo 1/1/N:26,27,28,1,2,3,7,5,6,4,8,9,10,23,25,11,29,12,24,16,15,14,17,19,20,13,18,30,21,22,31,34,32,36,35,33,37,38,39,40,41/E:(2,3)(8,9)(12,13)(39,40)/F:m/E:m/CRV:41.6/rA:76cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;;s2;d4;d5;s6;;;d3;s4;s11d14;s5d6;d12s13;d7s13;s8d11;s9d10;;;s15;s14;s23;s16;;;s17;s21s29;s22s27s28;s12s18;s21s24s25;s31;s19;s22s30;d21;d22;;;s20s35d39d40;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s23;s23;s24;s24;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s28;s29;s29;s30;s32;s34;s34;s35;s36;/rC:6.8409,5.6131,0;6.5353,6.5713,0;6.1652,4.875,0;.8707,1.5185,0;-1.7276,-4.0154,0;.0074,-4.0129,0;5.5539,6.7915,0;0,1.0089,0;-1.7291,-3.0102,0;.0059,-3.0077,0;.8707,-.4993,0;3.5579,5.0931,0;5.1874,5.0844,0;1.7414,1.0089,0;1.7371,0,0;-.8594,-4.5117,0;4.3695,4.4967,0;4.8814,6.0438,0;;-.8624,-2.5013,0;4.3535,1.4968,0;5.8542,1.6227,0;2.6039,-.5053,0;2.6125,1.5125,0;3.4805,-.0073,0;-.8579,-5.5117,0;6.8595,2.6174,0;7.8541,1.6121,0;4.3641,3.4967,0;4.3588,2.4968,0;6.8542,1.6174,0;3.8743,6.0491,0;3.4848,1.0014,0;6.8488,.6174,0;-.8653,-.5013,0;5.3588,2.4914,0;5.2168,.9922,0;5.3496,.7594,0;-1.8638,-1.5027,0;.1362,-1.4998,0;-.8638,-1.5013,0;7.3293,5.5058,0;6.8729,6.9401,0;6.3174,4.3988,0;.8707,2.0185,0;-2.1599,-4.2667,0;.4404,-4.2629,0;5.402,7.2679,0;-.4338,1.2576,0;-2.1632,-2.7622,0;.4393,-2.7583,0;.8712,-.9993,0;3.0815,4.9412,0;2.923,-.8903,0;2.2806,-.8867,0;2.2918,1.8961,0;2.9355,1.8942,0;3.9733,.077,0;3.6487,-.4782,0;-.3579,-5.5109,0;-1.3579,-5.5124,0;-.8572,-6.0117,0;7.3595,2.6147,0;6.3595,2.6201,0;6.8622,3.1174,0;7.8515,1.1121,0;7.8568,2.1121,0;8.3541,1.6094,0;3.8642,3.4994,0;4.8641,3.4941,0;3.8588,2.4994,0;3.5826,6.4552,0;6.4145,.3697,0;7.2805,.3651,0;-1.2987,-.2519,0;5.6111,2.9231,0;

Duplicates CHEMBL108278_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108250-0000108499/CHEMBL108278_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108250-0000108499/CHEMBL108278_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108250-0000108499/CHEMBL108278_p0.sdf

Formula	C₃₁H₃₅N₅O₄S
MW	573.71
InChIKey	JFGAZVOQOJZFHA-ZYMSVLFVNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	76
Number_Heavy_Atoms	41
Number_Rings	5
Number_Bonds	80
Rotat_Bonds	10
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	9
HB_Donor	4
HB_Acceptor	4
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	9
Lipinski_Violations	1
XLogP3	0
XLogP	3.17
logP	5.8095
PSA	145.77
MR	163.898
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-95.08863
PM7_Total_Energy_ev	-6569.55157
PM7_Electronic_Energy_ev	-70423.74208
PM7_Dipole_Debye	5.20409
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.544
PM7_LUMO_Energy_ev	-0.478
PM7_COSMO_Area_square_ang	507.68
PM7_COSMO_Volue_cubic_ang	694.58
PM7_Electron_Affinity_ev	0.478
PM7_Ionization_Energy_ev	8.544
PM7_Energy_Gap_ev	8.066
PM7_Global_Hardness_ev	4.033
PM7_Global_Softness_ev	0.24795437639474338
PM7_Chemical_Potential_ev	-4.511
PM7_Electronigativity_ev	4.511
PM7_Back_Donation_Energy_ev	-1.00825
PM7_Electrophilicity_ev	2.5228268038680883
OPENEYE_Name	2-amino-~{N}-[(1~{R})-1-(1~{H}-indol-3-ylmethyl)-2-oxo-2-[6-(p-tolylsulfonylamino)-3,4-dihydro-1~{H}-isoquinolin-2-yl]ethyl]-2-methyl-propanamide
SMILES	c1ccc2c(c1)c(c[nH]2)CC(C(=O)N3Cc4ccc(cc4CC3)NS(=O)(=O)c5ccc(cc5)C)NC(=O)C(C)(C)N
Canonical_SMILES	Cc1ccc(cc1)S(=O)(=O)Nc1ccc2c(c1)CCN(C2)C(=O)[C@@H](Cc1c[nH]c2c1cccc2)NC(=O)C(N)(C)C
InChI	1/C31H35N5O4S/c1-20-8-12-25(13-9-20)41(39,40)35-24-11-10-22-19-36(15-14-21(22)16-24)29(37)28(34-30(38)31(2,3)32)17-23-18-33-27-7-5-4-6-26(23)27/h4-13,16,18,28,33,35H,14-15,17,19,32H2,1-3H3,(H,34,38)/f/h34H
InChI_3D	1S/C31H35N5O4S/c1-20-8-12-25(13-9-20)41(39,40)35-24-11-10-22-19-36(15-14-21(22)16-24)29(37)28(34-30(38)31(2,3)32)17-23-18-33-27-7-5-4-6-26(23)27/h4-13,16,18,28,33,35H,14-15,17,19,32H2,1-3H3,(H,34,38)/t28-/m1/s1
AuxInfo	1/1/N:26,27,28,1,2,3,7,5,6,4,8,9,10,23,25,11,29,12,24,16,15,14,17,19,20,13,18,30,21,22,31,34,32,36,35,33,37,38,39,40,41/E:(2,3)(8,9)(12,13)(39,40)/F:m/E:m/CRV:41.6/rA:76cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;;s2;d4;d5;s6;;;d3;s4;s11d14;s5d6;d12s13;d7s13;s8d11;s9d10;;;s15;s14;s23;s16;;;s17;s21s29;s22s27s28;s12s18;s21s24s25;s31;s19;s22s30;d21;d22;;;s20s35d39d40;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s23;s23;s24;s24;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s28;s29;s29;s30;s32;s34;s34;s35;s36;/rC:6.8409,5.6131,0;6.5353,6.5713,0;6.1652,4.875,0;.8707,1.5185,0;-1.7276,-4.0154,0;.0074,-4.0129,0;5.5539,6.7915,0;0,1.0089,0;-1.7291,-3.0102,0;.0059,-3.0077,0;.8707,-.4993,0;3.5579,5.0931,0;5.1874,5.0844,0;1.7414,1.0089,0;1.7371,0,0;-.8594,-4.5117,0;4.3695,4.4967,0;4.8814,6.0438,0;;-.8624,-2.5013,0;4.3535,1.4968,0;5.8542,1.6227,0;2.6039,-.5053,0;2.6125,1.5125,0;3.4805,-.0073,0;-.8579,-5.5117,0;6.8595,2.6174,0;7.8541,1.6121,0;4.3641,3.4967,0;4.3588,2.4968,0;6.8542,1.6174,0;3.8743,6.0491,0;3.4848,1.0014,0;6.8488,.6174,0;-.8653,-.5013,0;5.3588,2.4914,0;5.2168,.9922,0;5.3496,.7594,0;-1.8638,-1.5027,0;.1362,-1.4998,0;-.8638,-1.5013,0;7.3293,5.5058,0;6.8729,6.9401,0;6.3174,4.3988,0;.8707,2.0185,0;-2.1599,-4.2667,0;.4404,-4.2629,0;5.402,7.2679,0;-.4338,1.2576,0;-2.1632,-2.7622,0;.4393,-2.7583,0;.8712,-.9993,0;3.0815,4.9412,0;2.923,-.8903,0;2.2806,-.8867,0;2.2918,1.8961,0;2.9355,1.8942,0;3.9733,.077,0;3.6487,-.4782,0;-.3579,-5.5109,0;-1.3579,-5.5124,0;-.8572,-6.0117,0;7.3595,2.6147,0;6.3595,2.6201,0;6.8622,3.1174,0;7.8515,1.1121,0;7.8568,2.1121,0;8.3541,1.6094,0;3.8642,3.4994,0;4.8641,3.4941,0;3.8588,2.4994,0;3.5826,6.4552,0;6.4145,.3697,0;7.2805,.3651,0;-1.2987,-.2519,0;5.6111,2.9231,0;
Duplicates	CHEMBL108278_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108250-0000108499/CHEMBL108278_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108250-0000108499/CHEMBL108278_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108250-0000108499/CHEMBL108278_p0.sdf