CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL108278_p7 (8843)

Formula C₃₁H₃₆N₅O₄S

MW 574.72

InChIKey JFGAZVOQOJZFHA-YQVGBFKWNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 77

Number_Heavy_Atoms 41

Number_Rings 5

Number_Bonds 81

Rotat_Bonds 10

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 9

HB_Donor 4

HB_Acceptor 4

OpenEye_HB_Donors 6

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 9

Lipinski_Violations 1

XLogP3 0

XLogP 3.17

logP 4.3924

PSA 147.39

MR 165.155

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 45.07724

PM7_Total_Energy_ev -6576.76625

PM7_Electronic_Energy_ev -72011.6468

PM7_Dipole_Debye 31.57692

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.865

PM7_LUMO_Energy_ev -3.464

PM7_COSMO_Area_square_ang 500.8

PM7_COSMO_Volue_cubic_ang 710.85

PM7_Electron_Affinity_ev 3.464

PM7_Ionization_Energy_ev 10.865

PM7_Energy_Gap_ev 7.401

PM7_Global_Hardness_ev 3.7005

PM7_Global_Softness_ev 0.2702337521956492

PM7_Chemical_Potential_ev -7.1645

PM7_Electronigativity_ev 7.1645

PM7_Back_Donation_Energy_ev -0.925125

PM7_Electrophilicity_ev 6.9355573908931225

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

SMILES c1ccc2c(c1)c(c[nH]2)CC(C(=O)N3Cc4ccc(cc4CC3)NS(=O)(=O)c5ccc(cc5)C)NC(=O)C(C)(C)[NH3+]

Canonical_SMILES Cc1ccc(cc1)S(=O)(=O)Nc1ccc2c(c1)CCN(C2)C(=O)[C@@H](Cc1c[nH]c2c1cccc2)NC(=O)C([NH3+])(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)/p+1/fC31H36N5O4S/h32,34H/q+1

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)/p+1/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:77cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNN+NNOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s34;/rC:7.4924,5.9846,0;7.1868,6.9428,0;6.8168,5.2466,0;.8707,1.5185,0;-1.7276,-4.0154,0;.0074,-4.0129,0;6.2054,7.163,0;0,1.0089,0;-1.7291,-3.0102,0;.0059,-3.0077,0;.8707,-.4993,0;4.2094,5.4646,0;5.8389,5.4559,0;1.7414,1.0089,0;1.7371,0,0;-.8594,-4.5117,0;5.021,4.8683,0;5.5329,6.4153,0;;-.8624,-2.5013,0;5.005,1.8683,0;6.5057,1.9943,0;2.6039,-.5053,0;2.6125,1.5125,0;3.4805,-.0073,0;-.8579,-5.5117,0;7.5003,.989,0;7.511,2.9889,0;5.0157,3.8683,0;5.0103,2.8683,0;7.5057,1.9889,0;4.5258,6.4206,0;3.4848,1.0014,0;8.5057,1.9836,0;-.8653,-.5013,0;6.0103,2.863,0;5.8683,1.3637,0;6.0011,1.1309,0;-1.8638,-1.5027,0;.1362,-1.4998,0;-.8638,-1.5013,0;7.9808,5.8773,0;7.5244,7.3116,0;6.9689,4.7703,0;.8707,2.0185,0;-2.1599,-4.2667,0;.4404,-4.2629,0;6.0535,7.6394,0;-.4338,1.2576,0;-2.1632,-2.7622,0;.4393,-2.7583,0;.8712,-.9993,0;3.733,5.3127,0;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;7.0003,.9916,0;8.0003,.9863,0;7.4977,.489,0;8.011,2.9863,0;7.011,2.9916,0;7.5137,3.4889,0;4.5157,3.8709,0;5.5157,3.8656,0;4.5103,2.871,0;4.2341,6.8267,0;8.503,1.4836,0;8.5083,2.4836,0;-1.2987,-.2519,0;6.2626,3.2946,0;9.0056,1.9809,0;

Duplicates CHEMBL108278_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108250-0000108499/CHEMBL108278_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108250-0000108499/CHEMBL108278_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108250-0000108499/CHEMBL108278_p7.sdf

Formula	C₃₁H₃₆N₅O₄S
MW	574.72
InChIKey	JFGAZVOQOJZFHA-YQVGBFKWNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	77
Number_Heavy_Atoms	41
Number_Rings	5
Number_Bonds	81
Rotat_Bonds	10
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	9
HB_Donor	4
HB_Acceptor	4
OpenEye_HB_Donors	6
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	9
Lipinski_Violations	1
XLogP3	0
XLogP	3.17
logP	4.3924
PSA	147.39
MR	165.155
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	45.07724
PM7_Total_Energy_ev	-6576.76625
PM7_Electronic_Energy_ev	-72011.6468
PM7_Dipole_Debye	31.57692
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.865
PM7_LUMO_Energy_ev	-3.464
PM7_COSMO_Area_square_ang	500.8
PM7_COSMO_Volue_cubic_ang	710.85
PM7_Electron_Affinity_ev	3.464
PM7_Ionization_Energy_ev	10.865
PM7_Energy_Gap_ev	7.401
PM7_Global_Hardness_ev	3.7005
PM7_Global_Softness_ev	0.2702337521956492
PM7_Chemical_Potential_ev	-7.1645
PM7_Electronigativity_ev	7.1645
PM7_Back_Donation_Energy_ev	-0.925125
PM7_Electrophilicity_ev	6.9355573908931225
OPENEYE_Name	[2-[[(1~{R})-1-(1~{H}-indol-3-ylmethyl)-2-oxo-2-[6-(p-tolylsulfonylamino)-3,4-dihydro-1~{H}-isoquinolin-2-yl]ethyl]amino]-1,1-dimethyl-2-oxo-ethyl]ammonium
SMILES	c1ccc2c(c1)c(c[nH]2)CC(C(=O)N3Cc4ccc(cc4CC3)NS(=O)(=O)c5ccc(cc5)C)NC(=O)C(C)(C)[NH3+]
Canonical_SMILES	Cc1ccc(cc1)S(=O)(=O)Nc1ccc2c(c1)CCN(C2)C(=O)[C@@H](Cc1c[nH]c2c1cccc2)NC(=O)C([NH3+])(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)/p+1/fC31H36N5O4S/h32,34H/q+1
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)/p+1/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:77cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNN+NNOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s34;/rC:7.4924,5.9846,0;7.1868,6.9428,0;6.8168,5.2466,0;.8707,1.5185,0;-1.7276,-4.0154,0;.0074,-4.0129,0;6.2054,7.163,0;0,1.0089,0;-1.7291,-3.0102,0;.0059,-3.0077,0;.8707,-.4993,0;4.2094,5.4646,0;5.8389,5.4559,0;1.7414,1.0089,0;1.7371,0,0;-.8594,-4.5117,0;5.021,4.8683,0;5.5329,6.4153,0;;-.8624,-2.5013,0;5.005,1.8683,0;6.5057,1.9943,0;2.6039,-.5053,0;2.6125,1.5125,0;3.4805,-.0073,0;-.8579,-5.5117,0;7.5003,.989,0;7.511,2.9889,0;5.0157,3.8683,0;5.0103,2.8683,0;7.5057,1.9889,0;4.5258,6.4206,0;3.4848,1.0014,0;8.5057,1.9836,0;-.8653,-.5013,0;6.0103,2.863,0;5.8683,1.3637,0;6.0011,1.1309,0;-1.8638,-1.5027,0;.1362,-1.4998,0;-.8638,-1.5013,0;7.9808,5.8773,0;7.5244,7.3116,0;6.9689,4.7703,0;.8707,2.0185,0;-2.1599,-4.2667,0;.4404,-4.2629,0;6.0535,7.6394,0;-.4338,1.2576,0;-2.1632,-2.7622,0;.4393,-2.7583,0;.8712,-.9993,0;3.733,5.3127,0;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;7.0003,.9916,0;8.0003,.9863,0;7.4977,.489,0;8.011,2.9863,0;7.011,2.9916,0;7.5137,3.4889,0;4.5157,3.8709,0;5.5157,3.8656,0;4.5103,2.871,0;4.2341,6.8267,0;8.503,1.4836,0;8.5083,2.4836,0;-1.2987,-.2519,0;6.2626,3.2946,0;9.0056,1.9809,0;
Duplicates	CHEMBL108278_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108250-0000108499/CHEMBL108278_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108250-0000108499/CHEMBL108278_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108250-0000108499/CHEMBL108278_p7.sdf