CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5194419_t0 (2537028)

Formula C₂₅H₂₂N₄O₈S

MW 538.53

InChIKey YCMHZUIVUZNITL-HXTKINSTNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 62

Number_Heavy_Atoms 38

Number_Rings 4

Number_Bonds 65

Rotat_Bonds 8

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 12

HB_Donor 1

HB_Acceptor 7

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 7

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 12

Lipinski_Violations 2

XLogP3 0

XLogP 1.16

logP 6.4966

PSA 185.1

MR 139.239

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -79.69647

PM7_Total_Energy_ev -6644.83918

PM7_Electronic_Energy_ev -61969.9535

PM7_Dipole_Debye 12.91004

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.122

PM7_LUMO_Energy_ev -1.518

PM7_COSMO_Area_square_ang 478.64

PM7_COSMO_Volue_cubic_ang 598.51

PM7_Electron_Affinity_ev 1.518

PM7_Ionization_Energy_ev 9.122

PM7_Energy_Gap_ev 7.604

PM7_Global_Hardness_ev 3.802

PM7_Global_Softness_ev 0.2630194634402946

PM7_Chemical_Potential_ev -5.32

PM7_Electronigativity_ev 5.32

PM7_Back_Donation_Energy_ev -0.9505

PM7_Electrophilicity_ev 3.7220410310362966

OPENEYE_Name 5-[(1-ethyl-5-nitro-indol-3-yl)methyl]-2-methoxy-~{N}-(4-nitrophenyl)sulfonyl-benzamide

SMILES c1cc(c(cc1Cc2cn(c3c2cc(cc3)[N+](=O)[O-])CC)C(=O)NS(=O)(=O)c4ccc(cc4)[N+](=O)[O-])OC

Canonical_SMILES COc1ccc(cc1C(=O)NS(=O)(=O)c1ccc(cc1)[N](=O)O)Cc1cn(c2c1cc(cc2)[N](=O)O)CC

InChI 1/C25H22N4O8S/c1-3-27-15-17(21-14-19(29(33)34)7-10-23(21)27)12-16-4-11-24(37-2)22(13-16)25(30)26-38(35,36)20-8-5-18(6-9-20)28(31)32/h4-11,13-15H,3,12H2,1-2H3,(H,26,30)/f/h26H

InChI_3D 1S/C25H24N4O8S/c1-3-27-15-17(21-14-19(29(33)34)7-10-23(21)27)12-16-4-11-24(37-2)22(13-16)25(30)26-38(35,36)20-8-5-18(6-9-20)28(31)32/h4-11,13-15H,3,12H2,1-2H3,(H,26,30)(H,31,32)(H,33,34)

AuxInfo 1/1/N:22,23,25,1,4,5,3,7,8,2,6,24,10,9,11,14,15,17,18,20,12,13,16,19,21,27,26,28,29,32,30,33,31,34,35,36,37,38/E:(5,6)(8,9)(31,32)(33,34)(35,36)/F:m/E:m/CRV:28.5,29.5,38.6/rA:60nCCCCCCCCCCCCCCCCCCCCCCCCCNNN+N+O-O-OOOOOOSHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;;;d1;d4;s5;;;;s9;s10;s1d10;d11s12;s2d12;s4d5;s3d9;s6d13;s7d8;s13;;;s14s15;s22;s11s16s25;s21;s17;s18;s28;s29;d21;d28;d29;;;s19s23;s20s27d35d36;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s22;s22;s22;s23;s23;s23;s24;s24;s25;s25;s27;/rC:2.6404,-2.9558,0;.868,1.5138,0;0,1.0058,0;9.5077,-4.4024,0;9.1519,-6.1005,0;2.951,-3.9119,0;8.5239,-4.1962,0;8.1681,-5.8943,0;.868,-.4978,0;4.2905,-2.4198,0;3.2858,.5023,0;1.736,-.0012,0;4.6011,-3.3758,0;3.3117,-2.2146,0;2.6938,-.3125,0;1.736,1.0058,0;9.8168,-5.3534,0;;3.9329,-4.1267,0;7.8491,-4.9412,0;5.5798,-3.5809,0;3.3118,3.219,0;3.5727,-5.8209,0;3.0028,-1.2636,0;3.0028,2.268,0;2.6938,1.3169,0;5.8916,-4.531,0;10.7955,-5.5585,0;-.8653,-.5013,0;11.1073,-6.5087,0;-.8639,-1.5013,0;6.2468,-2.8358,0;11.4625,-4.8134,0;-1.732,-.0025,0;7.0754,-3.7573,0;6.6653,-5.7148,0;4.2419,-5.0777,0;6.8704,-4.7361,0;2.1515,-2.8511,0;.868,2.0138,0;-.4337,1.2545,0;9.8418,-4.0303,0;9.3085,-6.5753,0;2.6153,-4.2824,0;8.3694,-3.7207,0;7.8357,-6.2679,0;.8677,-.9978,0;4.6246,-2.0477,0;3.7858,.5023,0;2.8363,3.3735,0;3.7873,3.0645,0;3.4663,3.6946,0;3.9443,-6.1554,0;3.2011,-5.4863,0;3.2381,-6.1924,0;2.5272,-1.4181,0;3.4783,-1.1091,0;3.4783,2.1135,0;2.5273,2.4225,0;5.5581,-4.9036,0;

Duplicates CHEMBL5194419_t0;CHEMBL5194419_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194250-0005194499/CHEMBL5194419_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194250-0005194499/CHEMBL5194419_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194250-0005194499/CHEMBL5194419_t0.sdf

Formula	C₂₅H₂₂N₄O₈S
MW	538.53
InChIKey	YCMHZUIVUZNITL-HXTKINSTNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	62
Number_Heavy_Atoms	38
Number_Rings	4
Number_Bonds	65
Rotat_Bonds	8
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	12
HB_Donor	1
HB_Acceptor	7
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	7
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	12
Lipinski_Violations	2
XLogP3	0
XLogP	1.16
logP	6.4966
PSA	185.1
MR	139.239
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-79.69647
PM7_Total_Energy_ev	-6644.83918
PM7_Electronic_Energy_ev	-61969.9535
PM7_Dipole_Debye	12.91004
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.122
PM7_LUMO_Energy_ev	-1.518
PM7_COSMO_Area_square_ang	478.64
PM7_COSMO_Volue_cubic_ang	598.51
PM7_Electron_Affinity_ev	1.518
PM7_Ionization_Energy_ev	9.122
PM7_Energy_Gap_ev	7.604
PM7_Global_Hardness_ev	3.802
PM7_Global_Softness_ev	0.2630194634402946
PM7_Chemical_Potential_ev	-5.32
PM7_Electronigativity_ev	5.32
PM7_Back_Donation_Energy_ev	-0.9505
PM7_Electrophilicity_ev	3.7220410310362966
OPENEYE_Name	5-[(1-ethyl-5-nitro-indol-3-yl)methyl]-2-methoxy-~{N}-(4-nitrophenyl)sulfonyl-benzamide
SMILES	c1cc(c(cc1Cc2cn(c3c2cc(cc3)[N+](=O)[O-])CC)C(=O)NS(=O)(=O)c4ccc(cc4)[N+](=O)[O-])OC
Canonical_SMILES	COc1ccc(cc1C(=O)NS(=O)(=O)c1ccc(cc1)[N](=O)O)Cc1cn(c2c1cc(cc2)[N](=O)O)CC
InChI	1/C25H22N4O8S/c1-3-27-15-17(21-14-19(29(33)34)7-10-23(21)27)12-16-4-11-24(37-2)22(13-16)25(30)26-38(35,36)20-8-5-18(6-9-20)28(31)32/h4-11,13-15H,3,12H2,1-2H3,(H,26,30)/f/h26H
InChI_3D	1S/C25H24N4O8S/c1-3-27-15-17(21-14-19(29(33)34)7-10-23(21)27)12-16-4-11-24(37-2)22(13-16)25(30)26-38(35,36)20-8-5-18(6-9-20)28(31)32/h4-11,13-15H,3,12H2,1-2H3,(H,26,30)(H,31,32)(H,33,34)
AuxInfo	1/1/N:22,23,25,1,4,5,3,7,8,2,6,24,10,9,11,14,15,17,18,20,12,13,16,19,21,27,26,28,29,32,30,33,31,34,35,36,37,38/E:(5,6)(8,9)(31,32)(33,34)(35,36)/F:m/E:m/CRV:28.5,29.5,38.6/rA:60nCCCCCCCCCCCCCCCCCCCCCCCCCNNN+N+O-O-OOOOOOSHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;;;d1;d4;s5;;;;s9;s10;s1d10;d11s12;s2d12;s4d5;s3d9;s6d13;s7d8;s13;;;s14s15;s22;s11s16s25;s21;s17;s18;s28;s29;d21;d28;d29;;;s19s23;s20s27d35d36;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s22;s22;s22;s23;s23;s23;s24;s24;s25;s25;s27;/rC:2.6404,-2.9558,0;.868,1.5138,0;0,1.0058,0;9.5077,-4.4024,0;9.1519,-6.1005,0;2.951,-3.9119,0;8.5239,-4.1962,0;8.1681,-5.8943,0;.868,-.4978,0;4.2905,-2.4198,0;3.2858,.5023,0;1.736,-.0012,0;4.6011,-3.3758,0;3.3117,-2.2146,0;2.6938,-.3125,0;1.736,1.0058,0;9.8168,-5.3534,0;;3.9329,-4.1267,0;7.8491,-4.9412,0;5.5798,-3.5809,0;3.3118,3.219,0;3.5727,-5.8209,0;3.0028,-1.2636,0;3.0028,2.268,0;2.6938,1.3169,0;5.8916,-4.531,0;10.7955,-5.5585,0;-.8653,-.5013,0;11.1073,-6.5087,0;-.8639,-1.5013,0;6.2468,-2.8358,0;11.4625,-4.8134,0;-1.732,-.0025,0;7.0754,-3.7573,0;6.6653,-5.7148,0;4.2419,-5.0777,0;6.8704,-4.7361,0;2.1515,-2.8511,0;.868,2.0138,0;-.4337,1.2545,0;9.8418,-4.0303,0;9.3085,-6.5753,0;2.6153,-4.2824,0;8.3694,-3.7207,0;7.8357,-6.2679,0;.8677,-.9978,0;4.6246,-2.0477,0;3.7858,.5023,0;2.8363,3.3735,0;3.7873,3.0645,0;3.4663,3.6946,0;3.9443,-6.1554,0;3.2011,-5.4863,0;3.2381,-6.1924,0;2.5272,-1.4181,0;3.4783,-1.1091,0;3.4783,2.1135,0;2.5273,2.4225,0;5.5581,-4.9036,0;
Duplicates	CHEMBL5194419_t0;CHEMBL5194419_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194250-0005194499/CHEMBL5194419_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194250-0005194499/CHEMBL5194419_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194250-0005194499/CHEMBL5194419_t0.sdf