CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL106746_p7 (7152)

Formula C₂₃H₂₈N₅O₄S

MW 470.57

InChIKey GAOIKELCZZPSSG-NQFLPLNDNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 61

Number_Heavy_Atoms 33

Number_Rings 3

Number_Bonds 63

Rotat_Bonds 13

Unbranched_Chain 4

Chiral_Centers 1

ONatoms 9

HB_Donor 5

HB_Acceptor 5

OpenEye_HB_Donors 6

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 9

Lipinski_Violations 0

XLogP3 0

XLogP 1.49

logP 3.0909

PSA 145.41

MR 127.949

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 36.07223

PM7_Total_Energy_ev -5485.67053

PM7_Electronic_Energy_ev -53752.01464

PM7_Dipole_Debye 15.73218

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.632

PM7_LUMO_Energy_ev -3.344

PM7_COSMO_Area_square_ang 399.75

PM7_COSMO_Volue_cubic_ang 559.24

PM7_Electron_Affinity_ev 3.344

PM7_Ionization_Energy_ev 11.632

PM7_Energy_Gap_ev 8.288

PM7_Global_Hardness_ev 4.144

PM7_Global_Softness_ev 0.2413127413127413

PM7_Chemical_Potential_ev -7.488

PM7_Electronigativity_ev 7.488

PM7_Back_Donation_Energy_ev -1.036

PM7_Electrophilicity_ev 6.765220077220077

OPENEYE_Name [(2~{R})-2-hydroxy-2-(3-pyridyl)ethyl]-[2-[4-[[4-(methylcarbamoylamino)phenyl]sulfonylamino]phenyl]ethyl]ammonium

SMILES c1cc(cnc1)C(C[NH2+]CCc2ccc(cc2)NS(=O)(=O)c3ccc(cc3)NC(=O)NC)O

Canonical_SMILES CNC(=O)Nc1ccc(cc1)S(=O)(=O)Nc1ccc(cc1)CC[NH2+]C[C@@H](c1cccnc1)O

InChI 1/C23H27N5O4S/c1-24-23(30)27-19-8-10-21(11-9-19)33(31,32)28-20-6-4-17(5-7-20)12-14-26-16-22(29)18-3-2-13-25-15-18/h2-11,13,15,22,26,28-29H,12,14,16H2,1H3,(H2,24,27,30)/p+1/fC23H28N5O4S/h24,26-27H/q+1

InChI_3D 1S/C23H27N5O4S/c1-24-23(30)27-19-8-10-21(11-9-19)33(31,32)28-20-6-4-17(5-7-20)12-14-26-16-22(29)18-3-2-13-25-15-18/h2-11,13,15,22,26,28-29H,12,14,16H2,1H3,(H2,24,27,30)/p+1/t22-/m0/s1

AuxInfo 1/1/N:19,1,2,3,4,5,6,7,8,9,10,20,11,21,12,22,13,14,15,16,17,23,18,27,24,28,25,26,32,29,30,31,33/E:(4,5)(6,7)(8,9)(10,11)(31,32)/F:m/E:m/CRV:33.6/rA:61cCCCCCCCCCCCCCCCCCCCCCCCNNNNN+OOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;d3;s4;;;d7;s8;s1;;s3d4;s2d12;s7d8;s5d6;s9d10;;;s13;s20;;s14s22;d11s12;s15s18;s16;s18s19;s21s22;d18;;;s23;s17s26d30d31;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s19;s19;s19;s20;s20;s21;s21;s22;s22;s23;s25;s26;s27;s28;s32;s28;/rC:-.8675,.4975,0;;6.9246,-2.0088,0;6.0549,-3.5101,0;7.7944,-2.5126,0;6.9247,-4.0139,0;12.7906,-3.3948,0;11.9253,-1.891,0;11.9194,-3.8962,0;11.0541,-2.3924,0;-.8675,1.5027,0;.8675,1.5027,0;6.0593,-2.51,0;.8675,.4975,0;12.7892,-2.3948,0;7.7989,-3.5178,0;11.0467,-3.3975,0;14.5212,-2.3973,0;16.2533,-2.3998,0;5.194,-2.0088,0;4.3287,-1.5075,0;2.5981,-.505,0;1.7328,-.0038,0;0,2.0104,0;13.6559,-1.8961,0;9.3132,-4.395,0;15.388,-1.8986,0;3.4634,-1.0063,0;14.5198,-3.3973,0;10.6787,-4.763,0;9.6812,-3.0295,0;2.2341,.8615,0;10.1799,-3.8962,0;-1.3001,.2469,0;0,-.5,0;6.9246,-1.5088,0;5.6212,-3.7588,0;8.2271,-2.262,0;6.9225,-4.5139,0;13.2236,-3.6448,0;11.9268,-1.391,0;11.9201,-4.3962,0;10.6221,-2.1404,0;-1.3012,1.7514,0;1.3012,1.7514,0;16.5039,-1.9672,0;16.0026,-2.8325,0;16.6859,-2.6504,0;4.9434,-2.4414,0;5.4446,-1.5761,0;4.0781,-1.9402,0;4.5793,-1.0749,0;2.8487,-.0724,0;2.3475,-.9377,0;1.4822,-.4364,0;13.6567,-1.3961,0;9.3124,-4.895,0;15.3887,-1.3986,0;3.2128,-1.4389,0;2.7341,.8608,0;3.714,-.5736,0;

Duplicates CHEMBL106746_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106500-0000106749/CHEMBL106746_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106500-0000106749/CHEMBL106746_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106500-0000106749/CHEMBL106746_p7.sdf

Formula	C₂₃H₂₈N₅O₄S
MW	470.57
InChIKey	GAOIKELCZZPSSG-NQFLPLNDNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	61
Number_Heavy_Atoms	33
Number_Rings	3
Number_Bonds	63
Rotat_Bonds	13
Unbranched_Chain	4
Chiral_Centers	1
ONatoms	9
HB_Donor	5
HB_Acceptor	5
OpenEye_HB_Donors	6
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	9
Lipinski_Violations	0
XLogP3	0
XLogP	1.49
logP	3.0909
PSA	145.41
MR	127.949
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	36.07223
PM7_Total_Energy_ev	-5485.67053
PM7_Electronic_Energy_ev	-53752.01464
PM7_Dipole_Debye	15.73218
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.632
PM7_LUMO_Energy_ev	-3.344
PM7_COSMO_Area_square_ang	399.75
PM7_COSMO_Volue_cubic_ang	559.24
PM7_Electron_Affinity_ev	3.344
PM7_Ionization_Energy_ev	11.632
PM7_Energy_Gap_ev	8.288
PM7_Global_Hardness_ev	4.144
PM7_Global_Softness_ev	0.2413127413127413
PM7_Chemical_Potential_ev	-7.488
PM7_Electronigativity_ev	7.488
PM7_Back_Donation_Energy_ev	-1.036
PM7_Electrophilicity_ev	6.765220077220077
OPENEYE_Name	[(2~{R})-2-hydroxy-2-(3-pyridyl)ethyl]-[2-[4-[[4-(methylcarbamoylamino)phenyl]sulfonylamino]phenyl]ethyl]ammonium
SMILES	c1cc(cnc1)C(C[NH2+]CCc2ccc(cc2)NS(=O)(=O)c3ccc(cc3)NC(=O)NC)O
Canonical_SMILES	CNC(=O)Nc1ccc(cc1)S(=O)(=O)Nc1ccc(cc1)CC[NH2+]C[C@@H](c1cccnc1)O
InChI	1/C23H27N5O4S/c1-24-23(30)27-19-8-10-21(11-9-19)33(31,32)28-20-6-4-17(5-7-20)12-14-26-16-22(29)18-3-2-13-25-15-18/h2-11,13,15,22,26,28-29H,12,14,16H2,1H3,(H2,24,27,30)/p+1/fC23H28N5O4S/h24,26-27H/q+1
InChI_3D	1S/C23H27N5O4S/c1-24-23(30)27-19-8-10-21(11-9-19)33(31,32)28-20-6-4-17(5-7-20)12-14-26-16-22(29)18-3-2-13-25-15-18/h2-11,13,15,22,26,28-29H,12,14,16H2,1H3,(H2,24,27,30)/p+1/t22-/m0/s1
AuxInfo	1/1/N:19,1,2,3,4,5,6,7,8,9,10,20,11,21,12,22,13,14,15,16,17,23,18,27,24,28,25,26,32,29,30,31,33/E:(4,5)(6,7)(8,9)(10,11)(31,32)/F:m/E:m/CRV:33.6/rA:61cCCCCCCCCCCCCCCCCCCCCCCCNNNNN+OOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;d3;s4;;;d7;s8;s1;;s3d4;s2d12;s7d8;s5d6;s9d10;;;s13;s20;;s14s22;d11s12;s15s18;s16;s18s19;s21s22;d18;;;s23;s17s26d30d31;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s19;s19;s19;s20;s20;s21;s21;s22;s22;s23;s25;s26;s27;s28;s32;s28;/rC:-.8675,.4975,0;;6.9246,-2.0088,0;6.0549,-3.5101,0;7.7944,-2.5126,0;6.9247,-4.0139,0;12.7906,-3.3948,0;11.9253,-1.891,0;11.9194,-3.8962,0;11.0541,-2.3924,0;-.8675,1.5027,0;.8675,1.5027,0;6.0593,-2.51,0;.8675,.4975,0;12.7892,-2.3948,0;7.7989,-3.5178,0;11.0467,-3.3975,0;14.5212,-2.3973,0;16.2533,-2.3998,0;5.194,-2.0088,0;4.3287,-1.5075,0;2.5981,-.505,0;1.7328,-.0038,0;0,2.0104,0;13.6559,-1.8961,0;9.3132,-4.395,0;15.388,-1.8986,0;3.4634,-1.0063,0;14.5198,-3.3973,0;10.6787,-4.763,0;9.6812,-3.0295,0;2.2341,.8615,0;10.1799,-3.8962,0;-1.3001,.2469,0;0,-.5,0;6.9246,-1.5088,0;5.6212,-3.7588,0;8.2271,-2.262,0;6.9225,-4.5139,0;13.2236,-3.6448,0;11.9268,-1.391,0;11.9201,-4.3962,0;10.6221,-2.1404,0;-1.3012,1.7514,0;1.3012,1.7514,0;16.5039,-1.9672,0;16.0026,-2.8325,0;16.6859,-2.6504,0;4.9434,-2.4414,0;5.4446,-1.5761,0;4.0781,-1.9402,0;4.5793,-1.0749,0;2.8487,-.0724,0;2.3475,-.9377,0;1.4822,-.4364,0;13.6567,-1.3961,0;9.3124,-4.895,0;15.3887,-1.3986,0;3.2128,-1.4389,0;2.7341,.8608,0;3.714,-.5736,0;
Duplicates	CHEMBL106746_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106500-0000106749/CHEMBL106746_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106500-0000106749/CHEMBL106746_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106500-0000106749/CHEMBL106746_p7.sdf