CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL107192_t0 (7649)

Formula C₂₄H₂₂N₄O₅S

MW 478.52

InChIKey OKWGMOAQRFSSET-LNNLXFCONA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 57

Number_Heavy_Atoms 34

Number_Rings 4

Number_Bonds 60

Rotat_Bonds 7

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 9

HB_Donor 1

HB_Acceptor 6

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 9

Lipinski_Violations 0

XLogP3 0

XLogP 2.18

logP 6.7009

PSA 137.41

MR 133.826

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -27.34672

PM7_Total_Energy_ev -5639.07554

PM7_Electronic_Energy_ev -49120.58279

PM7_Dipole_Debye 8.92097

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.927

PM7_LUMO_Energy_ev -2.437

PM7_COSMO_Area_square_ang 455.97

PM7_COSMO_Volue_cubic_ang 534.24

PM7_Electron_Affinity_ev 2.437

PM7_Ionization_Energy_ev 8.927

PM7_Energy_Gap_ev 6.49

PM7_Global_Hardness_ev 3.245

PM7_Global_Softness_ev 0.3081664098613251

PM7_Chemical_Potential_ev -5.682

PM7_Electronigativity_ev 5.682

PM7_Back_Donation_Energy_ev -0.81125

PM7_Electrophilicity_ev 4.974595377503852

OPENEYE_Name ~{N}-methylsulfonyl-~{N}-[4-[(3-nitroacridin-9-yl)amino]phenyl]butanamide

SMILES c1ccc2c(c1)c(c3ccc(cc3n2)[N+](=O)[O-])Nc4ccc(cc4)N(C(=O)CCC)S(=O)(=O)C

Canonical_SMILES CCCC(=O)N(S(=O)(=O)C)c1ccc(cc1)Nc1c2ccccc2nc2c1ccc(c2)[N](=O)O

InChI 1/C24H22N4O5S/c1-3-6-23(29)27(34(2,32)33)17-11-9-16(10-12-17)25-24-19-7-4-5-8-21(19)26-22-15-18(28(30)31)13-14-20(22)24/h4-5,7-15H,3,6H2,1-2H3,(H,25,26)/f/h25H

InChI_3D 1S/C24H23N4O5S/c1-3-6-23(29)27(34(2,32)33)17-11-9-16(10-12-17)25-24-19-7-4-5-8-21(19)26-22-15-18(28(30)31)13-14-20(22)24/h4-5,7-15H,3,6H2,1-2H3,(H,25,26)(H,30,31)

AuxInfo 1/1/N:21,22,24,1,2,23,3,5,6,7,8,9,10,4,11,16,17,19,12,13,14,15,20,18,26,25,27,28,30,29,31,32,33,34/E:(9,10)(11,12)(30,31)(32,33)/F:m/E:m/CRV:28.5,34.6/rA:56nCCCCCCCCCCCCCCCCCCCCCCCCNNNN+O-OOOOSHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;;;d6;s7;d4;;d3;s4;d5s12;s11s13;s6d7;s8d9;s12d13;s10d11;;;;s20;s21s23;s14d15;s16s18;s17s20;s19;s28;d20;d28;;;s22s27d32d33;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s21;s21;s21;s22;s22;s22;s23;s23;s24;s24;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;7.3586,6.0246,0;4.7565,7.5177,0;9.096,4.0293,0;6.4913,6.5223,0;5.6239,7.02,0;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;8.2233,6.5269,0;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;5.0054,7.9514,0;4.5077,7.084,0;4.3229,7.7665,0;9.3449,4.4629,0;8.8472,3.5956,0;9.5297,3.7804,0;6.7401,6.956,0;6.2424,6.0886,0;5.3751,6.5863,0;5.8727,7.4537,0;2.1628,2.5055,0;

Duplicates CHEMBL107192_t0;CHEMBL107192_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107000-0000107249/CHEMBL107192_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107000-0000107249/CHEMBL107192_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107000-0000107249/CHEMBL107192_t0.sdf

Formula	C₂₄H₂₂N₄O₅S
MW	478.52
InChIKey	OKWGMOAQRFSSET-LNNLXFCONA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	57
Number_Heavy_Atoms	34
Number_Rings	4
Number_Bonds	60
Rotat_Bonds	7
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	9
HB_Donor	1
HB_Acceptor	6
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	9
Lipinski_Violations	0
XLogP3	0
XLogP	2.18
logP	6.7009
PSA	137.41
MR	133.826
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-27.34672
PM7_Total_Energy_ev	-5639.07554
PM7_Electronic_Energy_ev	-49120.58279
PM7_Dipole_Debye	8.92097
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.927
PM7_LUMO_Energy_ev	-2.437
PM7_COSMO_Area_square_ang	455.97
PM7_COSMO_Volue_cubic_ang	534.24
PM7_Electron_Affinity_ev	2.437
PM7_Ionization_Energy_ev	8.927
PM7_Energy_Gap_ev	6.49
PM7_Global_Hardness_ev	3.245
PM7_Global_Softness_ev	0.3081664098613251
PM7_Chemical_Potential_ev	-5.682
PM7_Electronigativity_ev	5.682
PM7_Back_Donation_Energy_ev	-0.81125
PM7_Electrophilicity_ev	4.974595377503852
OPENEYE_Name	~{N}-methylsulfonyl-~{N}-[4-[(3-nitroacridin-9-yl)amino]phenyl]butanamide
SMILES	c1ccc2c(c1)c(c3ccc(cc3n2)[N+](=O)[O-])Nc4ccc(cc4)N(C(=O)CCC)S(=O)(=O)C
Canonical_SMILES	CCCC(=O)N(S(=O)(=O)C)c1ccc(cc1)Nc1c2ccccc2nc2c1ccc(c2)[N](=O)O
InChI	1/C24H22N4O5S/c1-3-6-23(29)27(34(2,32)33)17-11-9-16(10-12-17)25-24-19-7-4-5-8-21(19)26-22-15-18(28(30)31)13-14-20(22)24/h4-5,7-15H,3,6H2,1-2H3,(H,25,26)/f/h25H
InChI_3D	1S/C24H23N4O5S/c1-3-6-23(29)27(34(2,32)33)17-11-9-16(10-12-17)25-24-19-7-4-5-8-21(19)26-22-15-18(28(30)31)13-14-20(22)24/h4-5,7-15H,3,6H2,1-2H3,(H,25,26)(H,30,31)
AuxInfo	1/1/N:21,22,24,1,2,23,3,5,6,7,8,9,10,4,11,16,17,19,12,13,14,15,20,18,26,25,27,28,30,29,31,32,33,34/E:(9,10)(11,12)(30,31)(32,33)/F:m/E:m/CRV:28.5,34.6/rA:56nCCCCCCCCCCCCCCCCCCCCCCCCNNNN+O-OOOOSHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;;;d6;s7;d4;;d3;s4;d5s12;s11s13;s6d7;s8d9;s12d13;s10d11;;;;s20;s21s23;s14d15;s16s18;s17s20;s19;s28;d20;d28;;;s22s27d32d33;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s21;s21;s21;s22;s22;s22;s23;s23;s24;s24;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;7.3586,6.0246,0;4.7565,7.5177,0;9.096,4.0293,0;6.4913,6.5223,0;5.6239,7.02,0;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;8.2233,6.5269,0;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;5.0054,7.9514,0;4.5077,7.084,0;4.3229,7.7665,0;9.3449,4.4629,0;8.8472,3.5956,0;9.5297,3.7804,0;6.7401,6.956,0;6.2424,6.0886,0;5.3751,6.5863,0;5.8727,7.4537,0;2.1628,2.5055,0;
Duplicates	CHEMBL107192_t0;CHEMBL107192_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107000-0000107249/CHEMBL107192_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107000-0000107249/CHEMBL107192_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107000-0000107249/CHEMBL107192_t0.sdf