CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL107289 (7771)

Formula C₂₆H₂₆N₄O₄S

MW 490.58

InChIKey RDKAGPIQJNWYHZ-VEORKLDJNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 61

Number_Heavy_Atoms 35

Number_Rings 4

Number_Bonds 64

Rotat_Bonds 9

Unbranched_Chain 3

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 3.24

logP 6.4095

PSA 116.85

MR 140.897

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -74.37962

PM7_Total_Energy_ev -5647.08931

PM7_Electronic_Energy_ev -50740.5359

PM7_Dipole_Debye 6.74367

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.431

PM7_LUMO_Energy_ev -1.812

PM7_COSMO_Area_square_ang 484.11

PM7_COSMO_Volue_cubic_ang 565.08

PM7_Electron_Affinity_ev 1.812

PM7_Ionization_Energy_ev 8.431

PM7_Energy_Gap_ev 6.619

PM7_Global_Hardness_ev 3.3095

PM7_Global_Softness_ev 0.3021604471974619

PM7_Chemical_Potential_ev -5.1215

PM7_Electronigativity_ev 5.1215

PM7_Back_Donation_Energy_ev -0.827375

PM7_Electrophilicity_ev 3.9627983456715516

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

SMILES c1ccc2c(c1)c(c3ccc(cc3n2)NC(=O)C)Nc4ccc(cc4)N(C(=O)CCC)S(=O)(=O)C

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

InChI 1/C26H26N4O4S/c1-4-7-25(32)30(35(3,33)34)20-13-10-18(11-14-20)28-26-21-8-5-6-9-23(21)29-24-16-19(27-17(2)31)12-15-22(24)26/h5-6,8-16H,4,7H2,1-3H3,(H,27,31)(H,28,29)/f/h27-28H

InChI_3D 1S/C26H26N4O4S/c1-4-7-25(32)30(35(3,33)34)20-13-10-18(11-14-20)28-26-21-8-5-6-9-23(21)29-24-16-19(27-17(2)31)12-15-22(24)26/h5-6,8-16H,4,7H2,1-3H3,(H,27,31)(H,28,29)

AuxInfo 1/1/N:23,22,24,26,1,2,25,3,5,7,8,6,9,10,4,11,20,16,18,17,12,13,14,15,21,19,29,28,27,30,31,32,33,34,35/E:(10,11)(13,14)(33,34)/F:m/E:m/CRV:35.6/rA:61nCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d4;;;d7;s8;;d3;s4;d5s12;s11s13;s7d8;s9d10;s6d11;s12d13;;;s20;;;s21;s23s25;s14d15;s16s19;s18s20;s17s21;d20;d21;;;s24s30d33d34;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s26;s26;s28;s29;/rC:;0,-1.0057,0;.8679,.5079,0;4.3415,.5094,0;.8679,-1.5033,0;5.2154,.0028,0;4.9757,2.6355,0;4.1042,4.1358,0;5.8448,3.1404,0;4.9733,4.6407,0;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;5.2158,-1.0053,0;2.6012,.5067,0;6.9478,-1.0071,0;7.3586,6.0246,0;7.8134,-1.508,0;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;6.0813,-1.5062,0;7.3613,5.0246,0;6.9489,-.0071,0;8.2233,6.5269,0;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;5.6486,.2525,0;4.9763,2.1355,0;3.6701,4.384,0;6.2778,2.8903,0;4.9705,5.1407,0;4.3417,-2.0068,0;8.0638,-1.0752,0;7.5629,-1.9407,0;8.2461,-1.7584,0;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;6.0808,-2.0062,0;

Duplicates CHEMBL107289;CHEMBL3252074_m1

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107250-0000107499/CHEMBL107289.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107250-0000107499/CHEMBL107289.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107250-0000107499/CHEMBL107289.sdf

Formula	C₂₆H₂₆N₄O₄S
MW	490.58
InChIKey	RDKAGPIQJNWYHZ-VEORKLDJNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	61
Number_Heavy_Atoms	35
Number_Rings	4
Number_Bonds	64
Rotat_Bonds	9
Unbranched_Chain	3
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	3.24
logP	6.4095
PSA	116.85
MR	140.897
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-74.37962
PM7_Total_Energy_ev	-5647.08931
PM7_Electronic_Energy_ev	-50740.5359
PM7_Dipole_Debye	6.74367
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.431
PM7_LUMO_Energy_ev	-1.812
PM7_COSMO_Area_square_ang	484.11
PM7_COSMO_Volue_cubic_ang	565.08
PM7_Electron_Affinity_ev	1.812
PM7_Ionization_Energy_ev	8.431
PM7_Energy_Gap_ev	6.619
PM7_Global_Hardness_ev	3.3095
PM7_Global_Softness_ev	0.3021604471974619
PM7_Chemical_Potential_ev	-5.1215
PM7_Electronigativity_ev	5.1215
PM7_Back_Donation_Energy_ev	-0.827375
PM7_Electrophilicity_ev	3.9627983456715516
OPENEYE_Name	~{N}-[4-[(3-acetamidoacridin-9-yl)amino]phenyl]-~{N}-methylsulfonyl-butanamide
SMILES	c1ccc2c(c1)c(c3ccc(cc3n2)NC(=O)C)Nc4ccc(cc4)N(C(=O)CCC)S(=O)(=O)C
Canonical_SMILES	CCCC(=O)N(S(=O)(=O)C)c1ccc(cc1)Nc1c2ccccc2nc2c1ccc(c2)NC(=O)C
InChI	1/C26H26N4O4S/c1-4-7-25(32)30(35(3,33)34)20-13-10-18(11-14-20)28-26-21-8-5-6-9-23(21)29-24-16-19(27-17(2)31)12-15-22(24)26/h5-6,8-16H,4,7H2,1-3H3,(H,27,31)(H,28,29)/f/h27-28H
InChI_3D	1S/C26H26N4O4S/c1-4-7-25(32)30(35(3,33)34)20-13-10-18(11-14-20)28-26-21-8-5-6-9-23(21)29-24-16-19(27-17(2)31)12-15-22(24)26/h5-6,8-16H,4,7H2,1-3H3,(H,27,31)(H,28,29)
AuxInfo	1/1/N:23,22,24,26,1,2,25,3,5,7,8,6,9,10,4,11,20,16,18,17,12,13,14,15,21,19,29,28,27,30,31,32,33,34,35/E:(10,11)(13,14)(33,34)/F:m/E:m/CRV:35.6/rA:61nCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d4;;;d7;s8;;d3;s4;d5s12;s11s13;s7d8;s9d10;s6d11;s12d13;;;s20;;;s21;s23s25;s14d15;s16s19;s18s20;s17s21;d20;d21;;;s24s30d33d34;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s26;s26;s28;s29;/rC:;0,-1.0057,0;.8679,.5079,0;4.3415,.5094,0;.8679,-1.5033,0;5.2154,.0028,0;4.9757,2.6355,0;4.1042,4.1358,0;5.8448,3.1404,0;4.9733,4.6407,0;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;5.2158,-1.0053,0;2.6012,.5067,0;6.9478,-1.0071,0;7.3586,6.0246,0;7.8134,-1.508,0;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;6.0813,-1.5062,0;7.3613,5.0246,0;6.9489,-.0071,0;8.2233,6.5269,0;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;5.6486,.2525,0;4.9763,2.1355,0;3.6701,4.384,0;6.2778,2.8903,0;4.9705,5.1407,0;4.3417,-2.0068,0;8.0638,-1.0752,0;7.5629,-1.9407,0;8.2461,-1.7584,0;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;6.0808,-2.0062,0;
Duplicates	CHEMBL107289;CHEMBL3252074_m1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107250-0000107499/CHEMBL107289.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107250-0000107499/CHEMBL107289.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107250-0000107499/CHEMBL107289.sdf