CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL107432_t0 (7932)

Formula C₂₂H₁₈N₄O₅S

MW 450.47

InChIKey HXETVTOHTZTQSP-MPIMZMORNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 51

Number_Heavy_Atoms 32

Number_Rings 4

Number_Bonds 54

Rotat_Bonds 5

Unbranched_Chain 1

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 1.33

logP 5.9207

PSA 137.41

MR 124.212

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -17.59658

PM7_Total_Energy_ev -5339.19117

PM7_Electronic_Energy_ev -44209.9579

PM7_Dipole_Debye 5.37632

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.967

PM7_LUMO_Energy_ev -2.479

PM7_COSMO_Area_square_ang 418.52

PM7_COSMO_Volue_cubic_ang 493.56

PM7_Electron_Affinity_ev 2.479

PM7_Ionization_Energy_ev 8.967

PM7_Energy_Gap_ev 6.488

PM7_Global_Hardness_ev 3.244

PM7_Global_Softness_ev 0.3082614056720099

PM7_Chemical_Potential_ev -5.723

PM7_Electronigativity_ev 5.723

PM7_Back_Donation_Energy_ev -0.811

PM7_Electrophilicity_ev 5.048201140567201

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

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

Canonical_SMILES O[N](=O)c1ccc2c(c1)nc1c(c2Nc2ccc(cc2)N(S(=O)(=O)C)C(=O)C)cccc1

InChI 1/C22H18N4O5S/c1-14(27)25(32(2,30)31)16-9-7-15(8-10-16)23-22-18-5-3-4-6-20(18)24-21-13-17(26(28)29)11-12-19(21)22/h3-13H,1-2H3,(H,23,24)/f/h23H

InChI_3D 1S/C22H19N4O5S/c1-14(27)25(32(2,30)31)16-9-7-15(8-10-16)23-22-18-5-3-4-6-20(18)24-21-13-17(26(28)29)11-12-19(21)22/h3-13H,1-2H3,(H,23,24)(H,28,29)

AuxInfo 1/1/N:21,22,1,2,3,5,6,7,8,9,10,4,11,20,16,17,19,12,13,14,15,18,24,23,25,26,28,27,29,30,31,32/E:(7,8)(9,10)(28,29)(30,31)/F:m/E:m/CRV:26.5,32.6/rA:50nCCCCCCCCCCCCCCCCCCCCCCNNNN+O-OOOOSHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;;;d6;s7;d4;;d3;s4;d5s12;s11s13;s6d7;s8d9;s12d13;s10d11;;s20;;s14d15;s16s18;s17s20;s19;s26;d20;d26;;;s22s25d30d31;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s21;s21;s21;s22;s22;s22;s24;/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;6.4913,6.5223,0;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;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;6.7401,6.956,0;6.2424,6.0886,0;6.0576,6.7712,0;9.3449,4.4629,0;8.8472,3.5956,0;9.5297,3.7804,0;2.1628,2.5055,0;

Duplicates CHEMBL107432_t0;CHEMBL107432_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107250-0000107499/CHEMBL107432_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107250-0000107499/CHEMBL107432_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107250-0000107499/CHEMBL107432_t0.sdf

Formula	C₂₂H₁₈N₄O₅S
MW	450.47
InChIKey	HXETVTOHTZTQSP-MPIMZMORNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	51
Number_Heavy_Atoms	32
Number_Rings	4
Number_Bonds	54
Rotat_Bonds	5
Unbranched_Chain	1
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	1.33
logP	5.9207
PSA	137.41
MR	124.212
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-17.59658
PM7_Total_Energy_ev	-5339.19117
PM7_Electronic_Energy_ev	-44209.9579
PM7_Dipole_Debye	5.37632
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.967
PM7_LUMO_Energy_ev	-2.479
PM7_COSMO_Area_square_ang	418.52
PM7_COSMO_Volue_cubic_ang	493.56
PM7_Electron_Affinity_ev	2.479
PM7_Ionization_Energy_ev	8.967
PM7_Energy_Gap_ev	6.488
PM7_Global_Hardness_ev	3.244
PM7_Global_Softness_ev	0.3082614056720099
PM7_Chemical_Potential_ev	-5.723
PM7_Electronigativity_ev	5.723
PM7_Back_Donation_Energy_ev	-0.811
PM7_Electrophilicity_ev	5.048201140567201
OPENEYE_Name	~{N}-methylsulfonyl-~{N}-[4-[(3-nitroacridin-9-yl)amino]phenyl]acetamide
SMILES	c1ccc2c(c1)c(c3ccc(cc3n2)[N+](=O)[O-])Nc4ccc(cc4)N(C(=O)C)S(=O)(=O)C
Canonical_SMILES	O[N](=O)c1ccc2c(c1)nc1c(c2Nc2ccc(cc2)N(S(=O)(=O)C)C(=O)C)cccc1
InChI	1/C22H18N4O5S/c1-14(27)25(32(2,30)31)16-9-7-15(8-10-16)23-22-18-5-3-4-6-20(18)24-21-13-17(26(28)29)11-12-19(21)22/h3-13H,1-2H3,(H,23,24)/f/h23H
InChI_3D	1S/C22H19N4O5S/c1-14(27)25(32(2,30)31)16-9-7-15(8-10-16)23-22-18-5-3-4-6-20(18)24-21-13-17(26(28)29)11-12-19(21)22/h3-13H,1-2H3,(H,23,24)(H,28,29)
AuxInfo	1/1/N:21,22,1,2,3,5,6,7,8,9,10,4,11,20,16,17,19,12,13,14,15,18,24,23,25,26,28,27,29,30,31,32/E:(7,8)(9,10)(28,29)(30,31)/F:m/E:m/CRV:26.5,32.6/rA:50nCCCCCCCCCCCCCCCCCCCCCCNNNN+O-OOOOSHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;;;d6;s7;d4;;d3;s4;d5s12;s11s13;s6d7;s8d9;s12d13;s10d11;;s20;;s14d15;s16s18;s17s20;s19;s26;d20;d26;;;s22s25d30d31;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s21;s21;s21;s22;s22;s22;s24;/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;6.4913,6.5223,0;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;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;6.7401,6.956,0;6.2424,6.0886,0;6.0576,6.7712,0;9.3449,4.4629,0;8.8472,3.5956,0;9.5297,3.7804,0;2.1628,2.5055,0;
Duplicates	CHEMBL107432_t0;CHEMBL107432_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107250-0000107499/CHEMBL107432_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107250-0000107499/CHEMBL107432_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107250-0000107499/CHEMBL107432_t0.sdf