CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL107032_t0 (7464)

Formula C₂₅H₂₄N₄O₆S

MW 508.55

InChIKey NGIDONYXZJVNAK-HXTKINSTNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 61

Number_Heavy_Atoms 36

Number_Rings 4

Number_Bonds 64

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 10

HB_Donor 1

HB_Acceptor 6

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 10

Lipinski_Violations 1

XLogP3 0

XLogP 1.84

logP 6.6278

PSA 146.64

MR 140.477

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -68.2684

PM7_Total_Energy_ev -6084.02433

PM7_Electronic_Energy_ev -55196.2962

PM7_Dipole_Debye 11.81552

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.585

PM7_LUMO_Energy_ev -2.247

PM7_COSMO_Area_square_ang 482.08

PM7_COSMO_Volue_cubic_ang 574.11

PM7_Electron_Affinity_ev 2.247

PM7_Ionization_Energy_ev 8.585

PM7_Energy_Gap_ev 6.338

PM7_Global_Hardness_ev 3.169

PM7_Global_Softness_ev 0.3155569580309246

PM7_Chemical_Potential_ev -5.416

PM7_Electronigativity_ev 5.416

PM7_Back_Donation_Energy_ev -0.79225

PM7_Electrophilicity_ev 4.62812496055538

OPENEYE_Name ~{N}-[3-methoxy-4-[(5-methyl-3-nitro-acridin-9-yl)amino]phenyl]-~{N}-methylsulfonyl-propanamide

SMILES c1cc2c(c(c1)C)nc3cc(ccc3c2Nc4ccc(cc4OC)N(C(=O)CC)S(=O)(=O)C)[N+](=O)[O-]

Canonical_SMILES CCC(=O)N(S(=O)(=O)C)c1ccc(c(c1)OC)Nc1c2ccc(cc2nc2c1cccc2C)[N](=O)O

InChI 1/C25H24N4O6S/c1-5-23(30)28(36(4,33)34)16-10-12-20(22(14-16)35-3)26-25-18-11-9-17(29(31)32)13-21(18)27-24-15(2)7-6-8-19(24)25/h6-14H,5H2,1-4H3,(H,26,27)/f/h26H

InChI_3D 1S/C25H25N4O6S/c1-5-23(30)28(36(4,33)34)16-10-12-20(22(14-16)35-3)26-25-18-11-9-17(29(31)32)13-21(18)27-24-15(2)7-6-8-19(24)25/h6-14H,5H2,1-4H3,(H,26,27)(H,31,32)

AuxInfo 1/1/N:22,21,23,24,25,1,4,2,7,5,3,6,8,9,12,15,18,11,10,16,13,19,20,14,17,27,26,28,29,31,30,32,33,34,35,36/E:(31,32)(33,34)/F:m/E:m/CRV:29.5,36.6/rA:60nCCCCCCCCCCCCCCCCCCCCCCCCCNNNN+O-OOOOOSHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;;d5;d3;;;s2;s3;d4;s8s11;d10s12;s5d9;s6;s10d11;s7d8;s9d16;;s12;;;;s20s22;d13s14;s16s17;s15s20;s18;s29;d20;d29;;;s19s23;s24s28d33d34;s1;s2;s3;s4;s5;s6;s7;s8;s9;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s27;/rC:;.8679,.5079,0;4.3415,.5094,0;0,-1.0057,0;5.8449,3.1352,0;4.9801,2.6329,0;5.2154,.0028,0;4.3422,-1.5068,0;4.9776,4.6381,0;1.7358,0,0;3.4735,.0022,0;.8679,-1.5033,0;3.4738,-1.0059,0;1.7371,-1.0057,0;5.848,4.1352,0;4.1097,3.1357,0;2.6012,.5067,0;5.2158,-1.0053,0;4.1041,4.1409,0;8.2302,4.5061,0;.8676,-2.5033,0;9.964,5.5031,0;3.2385,5.6411,0;7.3685,7.0076,0;9.0971,5.0046,0;2.6038,-1.5046,0;2.5965,2.2567,0;7.3651,5.0076,0;6.0813,-1.5062,0;6.9479,-1.0071,0;8.2285,3.5061,0;6.0803,-2.5062,0;8.3668,6.0059,0;6.3668,6.0093,0;3.2382,4.6411,0;7.3668,6.0076,0;-.4337,.2487,0;.8679,1.0079,0;4.3406,1.0094,0;-.4326,-1.2564,0;6.2778,2.8851,0;4.9807,2.1329,0;5.6486,.2525,0;4.3417,-2.0068,0;4.9793,5.138,0;1.3676,-2.5035,0;.3676,-2.5031,0;.8674,-3.0033,0;10.2133,5.0696,0;9.7148,5.9365,0;10.3975,5.7523,0;3.7385,5.641,0;2.7385,5.6413,0;3.2386,6.1411,0;6.8685,7.0084,0;7.8685,7.0067,0;7.3694,7.5076,0;8.8479,5.438,0;9.3464,4.5711,0;2.1628,2.5055,0;

Duplicates CHEMBL107032_t0;CHEMBL107032_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107000-0000107249/CHEMBL107032_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107000-0000107249/CHEMBL107032_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107000-0000107249/CHEMBL107032_t0.sdf

Formula	C₂₅H₂₄N₄O₆S
MW	508.55
InChIKey	NGIDONYXZJVNAK-HXTKINSTNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	61
Number_Heavy_Atoms	36
Number_Rings	4
Number_Bonds	64
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	10
HB_Donor	1
HB_Acceptor	6
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	10
Lipinski_Violations	1
XLogP3	0
XLogP	1.84
logP	6.6278
PSA	146.64
MR	140.477
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-68.2684
PM7_Total_Energy_ev	-6084.02433
PM7_Electronic_Energy_ev	-55196.2962
PM7_Dipole_Debye	11.81552
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.585
PM7_LUMO_Energy_ev	-2.247
PM7_COSMO_Area_square_ang	482.08
PM7_COSMO_Volue_cubic_ang	574.11
PM7_Electron_Affinity_ev	2.247
PM7_Ionization_Energy_ev	8.585
PM7_Energy_Gap_ev	6.338
PM7_Global_Hardness_ev	3.169
PM7_Global_Softness_ev	0.3155569580309246
PM7_Chemical_Potential_ev	-5.416
PM7_Electronigativity_ev	5.416
PM7_Back_Donation_Energy_ev	-0.79225
PM7_Electrophilicity_ev	4.62812496055538
OPENEYE_Name	~{N}-[3-methoxy-4-[(5-methyl-3-nitro-acridin-9-yl)amino]phenyl]-~{N}-methylsulfonyl-propanamide
SMILES	c1cc2c(c(c1)C)nc3cc(ccc3c2Nc4ccc(cc4OC)N(C(=O)CC)S(=O)(=O)C)[N+](=O)[O-]
Canonical_SMILES	CCC(=O)N(S(=O)(=O)C)c1ccc(c(c1)OC)Nc1c2ccc(cc2nc2c1cccc2C)[N](=O)O
InChI	1/C25H24N4O6S/c1-5-23(30)28(36(4,33)34)16-10-12-20(22(14-16)35-3)26-25-18-11-9-17(29(31)32)13-21(18)27-24-15(2)7-6-8-19(24)25/h6-14H,5H2,1-4H3,(H,26,27)/f/h26H
InChI_3D	1S/C25H25N4O6S/c1-5-23(30)28(36(4,33)34)16-10-12-20(22(14-16)35-3)26-25-18-11-9-17(29(31)32)13-21(18)27-24-15(2)7-6-8-19(24)25/h6-14H,5H2,1-4H3,(H,26,27)(H,31,32)
AuxInfo	1/1/N:22,21,23,24,25,1,4,2,7,5,3,6,8,9,12,15,18,11,10,16,13,19,20,14,17,27,26,28,29,31,30,32,33,34,35,36/E:(31,32)(33,34)/F:m/E:m/CRV:29.5,36.6/rA:60nCCCCCCCCCCCCCCCCCCCCCCCCCNNNN+O-OOOOOSHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;;d5;d3;;;s2;s3;d4;s8s11;d10s12;s5d9;s6;s10d11;s7d8;s9d16;;s12;;;;s20s22;d13s14;s16s17;s15s20;s18;s29;d20;d29;;;s19s23;s24s28d33d34;s1;s2;s3;s4;s5;s6;s7;s8;s9;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s27;/rC:;.8679,.5079,0;4.3415,.5094,0;0,-1.0057,0;5.8449,3.1352,0;4.9801,2.6329,0;5.2154,.0028,0;4.3422,-1.5068,0;4.9776,4.6381,0;1.7358,0,0;3.4735,.0022,0;.8679,-1.5033,0;3.4738,-1.0059,0;1.7371,-1.0057,0;5.848,4.1352,0;4.1097,3.1357,0;2.6012,.5067,0;5.2158,-1.0053,0;4.1041,4.1409,0;8.2302,4.5061,0;.8676,-2.5033,0;9.964,5.5031,0;3.2385,5.6411,0;7.3685,7.0076,0;9.0971,5.0046,0;2.6038,-1.5046,0;2.5965,2.2567,0;7.3651,5.0076,0;6.0813,-1.5062,0;6.9479,-1.0071,0;8.2285,3.5061,0;6.0803,-2.5062,0;8.3668,6.0059,0;6.3668,6.0093,0;3.2382,4.6411,0;7.3668,6.0076,0;-.4337,.2487,0;.8679,1.0079,0;4.3406,1.0094,0;-.4326,-1.2564,0;6.2778,2.8851,0;4.9807,2.1329,0;5.6486,.2525,0;4.3417,-2.0068,0;4.9793,5.138,0;1.3676,-2.5035,0;.3676,-2.5031,0;.8674,-3.0033,0;10.2133,5.0696,0;9.7148,5.9365,0;10.3975,5.7523,0;3.7385,5.641,0;2.7385,5.6413,0;3.2386,6.1411,0;6.8685,7.0084,0;7.8685,7.0067,0;7.3694,7.5076,0;8.8479,5.438,0;9.3464,4.5711,0;2.1628,2.5055,0;
Duplicates	CHEMBL107032_t0;CHEMBL107032_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107000-0000107249/CHEMBL107032_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107000-0000107249/CHEMBL107032_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107000-0000107249/CHEMBL107032_t0.sdf