CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL104762_t0 (4956)

Formula C₂₃H₂₂N₄O₄S

MW 450.51

InChIKey YATPAAKZLGAPEK-LQFNOIFHNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 55

Number_Heavy_Atoms 32

Number_Rings 4

Number_Bonds 58

Rotat_Bonds 7

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 8

HB_Donor 2

HB_Acceptor 5

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 2.84

logP 7.223

PSA 129.13

MR 128.725

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 17.16232

PM7_Total_Energy_ev -5220.61882

PM7_Electronic_Energy_ev -43713.66066

PM7_Dipole_Debye 11.62556

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.637

PM7_LUMO_Energy_ev -2.336

PM7_COSMO_Area_square_ang 446.08

PM7_COSMO_Volue_cubic_ang 511.99

PM7_Electron_Affinity_ev 2.336

PM7_Ionization_Energy_ev 8.637

PM7_Energy_Gap_ev 6.301

PM7_Global_Hardness_ev 3.1505

PM7_Global_Softness_ev 0.31740993493096337

PM7_Chemical_Potential_ev -5.4865

PM7_Electronigativity_ev 5.4865

PM7_Back_Donation_Energy_ev -0.787625

PM7_Electrophilicity_ev 4.777286502142517

OPENEYE_Name ~{N}-[4-[(3-nitroacridin-9-yl)amino]phenyl]butane-1-sulfonamide

SMILES c1ccc2c(c1)c(c3ccc(cc3n2)[N+](=O)[O-])Nc4ccc(cc4)NS(=O)(=O)CCCC

Canonical_SMILES CCCCS(=O)(=O)Nc1ccc(cc1)Nc1c2ccccc2nc2c1ccc(c2)[N](=O)O

InChI 1/C23H22N4O4S/c1-2-3-14-32(30,31)26-17-10-8-16(9-11-17)24-23-19-6-4-5-7-21(19)25-22-15-18(27(28)29)12-13-20(22)23/h4-13,15,26H,2-3,14H2,1H3,(H,24,25)/f/h24H

InChI_3D 1S/C23H23N4O4S/c1-2-3-14-32(30,31)26-17-10-8-16(9-11-17)24-23-19-6-4-5-7-21(19)25-22-15-18(27(28)29)12-13-20(22)23/h4-13,15,26H,2-3,14H2,1H3,(H,24,25)(H,28,29)

AuxInfo 1/1/N:20,21,22,1,2,3,5,6,7,8,9,10,4,23,11,16,17,19,12,13,14,15,18,25,24,26,27,28,29,30,31,32/E:(8,9)(10,11)(28,29)(30,31)/F:m/E:m/CRV:27.5,32.6/rA:54nCCCCCCCCCCCCCCCCCCCCCCCNNNN+O-OOOSHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;;;d6;s7;d4;;d3;s4;d5s12;s11s13;s6d7;s8d9;s12d13;s10d11;;s20;s21;s22;s14d15;s16s18;s17;s19;s27;d27;;;s23s26d30d31;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s20;s20;s20;s21;s21;s22;s22;s23;s23;s25;s26;/rC:;0,-1.0057,0;.8679,.5079,0;4.3415,.5094,0;.8679,-1.5033,0;4.9757,2.6355,0;4.1042,4.1358,0;5.8448,3.1404,0;4.9733,4.6407,0;5.2154,.0028,0;4.3422,-1.5068,0;1.7358,0,0;3.4735,.0022,0;1.7371,-1.0057,0;3.4738,-1.0059,0;4.1097,3.1357,0;5.8481,4.1456,0;2.6012,.5067,0;5.2158,-1.0053,0;11.6981,2.5362,0;10.8307,3.0339,0;9.9634,3.5316,0;9.096,4.0293,0;2.6038,-1.5046,0;2.5965,2.2567,0;7.3613,5.0246,0;6.0813,-1.5062,0;6.9478,-1.0071,0;6.0803,-2.5062,0;8.7263,5.3943,0;7.731,3.6596,0;8.2287,4.527,0;-.4337,.2487,0;-.4326,-1.2564,0;.8679,1.0079,0;4.3406,1.0094,0;.8677,-2.0033,0;4.9763,2.1355,0;3.6701,4.384,0;6.2778,2.8903,0;4.9705,5.1407,0;5.6486,.2525,0;4.3417,-2.0068,0;11.4492,2.1025,0;11.9469,2.9699,0;12.1318,2.2874,0;11.0796,3.4676,0;10.5819,2.6002,0;10.2122,3.9653,0;9.7145,3.0979,0;9.3449,4.4629,0;8.8472,3.5956,0;2.1628,2.5055,0;7.36,5.5246,0;

Duplicates CHEMBL104762_t0;CHEMBL104762_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104750-0000104999/CHEMBL104762_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104750-0000104999/CHEMBL104762_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104750-0000104999/CHEMBL104762_t0.sdf

Formula	C₂₃H₂₂N₄O₄S
MW	450.51
InChIKey	YATPAAKZLGAPEK-LQFNOIFHNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	55
Number_Heavy_Atoms	32
Number_Rings	4
Number_Bonds	58
Rotat_Bonds	7
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	8
HB_Donor	2
HB_Acceptor	5
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	2.84
logP	7.223
PSA	129.13
MR	128.725
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	17.16232
PM7_Total_Energy_ev	-5220.61882
PM7_Electronic_Energy_ev	-43713.66066
PM7_Dipole_Debye	11.62556
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.637
PM7_LUMO_Energy_ev	-2.336
PM7_COSMO_Area_square_ang	446.08
PM7_COSMO_Volue_cubic_ang	511.99
PM7_Electron_Affinity_ev	2.336
PM7_Ionization_Energy_ev	8.637
PM7_Energy_Gap_ev	6.301
PM7_Global_Hardness_ev	3.1505
PM7_Global_Softness_ev	0.31740993493096337
PM7_Chemical_Potential_ev	-5.4865
PM7_Electronigativity_ev	5.4865
PM7_Back_Donation_Energy_ev	-0.787625
PM7_Electrophilicity_ev	4.777286502142517
OPENEYE_Name	~{N}-[4-[(3-nitroacridin-9-yl)amino]phenyl]butane-1-sulfonamide
SMILES	c1ccc2c(c1)c(c3ccc(cc3n2)[N+](=O)[O-])Nc4ccc(cc4)NS(=O)(=O)CCCC
Canonical_SMILES	CCCCS(=O)(=O)Nc1ccc(cc1)Nc1c2ccccc2nc2c1ccc(c2)[N](=O)O
InChI	1/C23H22N4O4S/c1-2-3-14-32(30,31)26-17-10-8-16(9-11-17)24-23-19-6-4-5-7-21(19)25-22-15-18(27(28)29)12-13-20(22)23/h4-13,15,26H,2-3,14H2,1H3,(H,24,25)/f/h24H
InChI_3D	1S/C23H23N4O4S/c1-2-3-14-32(30,31)26-17-10-8-16(9-11-17)24-23-19-6-4-5-7-21(19)25-22-15-18(27(28)29)12-13-20(22)23/h4-13,15,26H,2-3,14H2,1H3,(H,24,25)(H,28,29)
AuxInfo	1/1/N:20,21,22,1,2,3,5,6,7,8,9,10,4,23,11,16,17,19,12,13,14,15,18,25,24,26,27,28,29,30,31,32/E:(8,9)(10,11)(28,29)(30,31)/F:m/E:m/CRV:27.5,32.6/rA:54nCCCCCCCCCCCCCCCCCCCCCCCNNNN+O-OOOSHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;;;d6;s7;d4;;d3;s4;d5s12;s11s13;s6d7;s8d9;s12d13;s10d11;;s20;s21;s22;s14d15;s16s18;s17;s19;s27;d27;;;s23s26d30d31;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s20;s20;s20;s21;s21;s22;s22;s23;s23;s25;s26;/rC:;0,-1.0057,0;.8679,.5079,0;4.3415,.5094,0;.8679,-1.5033,0;4.9757,2.6355,0;4.1042,4.1358,0;5.8448,3.1404,0;4.9733,4.6407,0;5.2154,.0028,0;4.3422,-1.5068,0;1.7358,0,0;3.4735,.0022,0;1.7371,-1.0057,0;3.4738,-1.0059,0;4.1097,3.1357,0;5.8481,4.1456,0;2.6012,.5067,0;5.2158,-1.0053,0;11.6981,2.5362,0;10.8307,3.0339,0;9.9634,3.5316,0;9.096,4.0293,0;2.6038,-1.5046,0;2.5965,2.2567,0;7.3613,5.0246,0;6.0813,-1.5062,0;6.9478,-1.0071,0;6.0803,-2.5062,0;8.7263,5.3943,0;7.731,3.6596,0;8.2287,4.527,0;-.4337,.2487,0;-.4326,-1.2564,0;.8679,1.0079,0;4.3406,1.0094,0;.8677,-2.0033,0;4.9763,2.1355,0;3.6701,4.384,0;6.2778,2.8903,0;4.9705,5.1407,0;5.6486,.2525,0;4.3417,-2.0068,0;11.4492,2.1025,0;11.9469,2.9699,0;12.1318,2.2874,0;11.0796,3.4676,0;10.5819,2.6002,0;10.2122,3.9653,0;9.7145,3.0979,0;9.3449,4.4629,0;8.8472,3.5956,0;2.1628,2.5055,0;7.36,5.5246,0;
Duplicates	CHEMBL104762_t0;CHEMBL104762_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104750-0000104999/CHEMBL104762_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104750-0000104999/CHEMBL104762_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104750-0000104999/CHEMBL104762_t0.sdf