CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL105566 (5764)

Formula C₂₆H₂₈N₄O₃S

MW 476.59

InChIKey XBHBLRAKSJVXGJ-LBOYIXSDNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 62

Number_Heavy_Atoms 34

Number_Rings 4

Number_Bonds 65

Rotat_Bonds 9

Unbranched_Chain 5

Chiral_Centers 0

ONatoms 7

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 4.1

logP 7.3217

PSA 113.77

MR 140.603

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -37.54947

PM7_Total_Energy_ev -5378.6538

PM7_Electronic_Energy_ev -48940.06057

PM7_Dipole_Debye 8.66872

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.204

PM7_LUMO_Energy_ev -1.623

PM7_COSMO_Area_square_ang 482.02

PM7_COSMO_Volue_cubic_ang 564.23

PM7_Electron_Affinity_ev 1.623

PM7_Ionization_Energy_ev 8.204

PM7_Energy_Gap_ev 6.581

PM7_Global_Hardness_ev 3.2905

PM7_Global_Softness_ev 0.303905181583346

PM7_Chemical_Potential_ev -4.9135

PM7_Electronigativity_ev 4.9135

PM7_Back_Donation_Energy_ev -0.822625

PM7_Electrophilicity_ev 3.668512726029479

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

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

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

InChI 1/C26H28N4O3S/c1-3-4-5-10-25(31)30(34(2,32)33)20-14-12-19(13-15-20)28-26-21-8-6-7-9-23(21)29-24-17-18(27)11-16-22(24)26/h6-9,11-17H,3-5,10,27H2,1-2H3,(H,28,29)/f/h28H

InChI_3D 1S/C26H28N4O3S/c1-3-4-5-10-25(31)30(34(2,32)33)20-14-12-19(13-15-20)28-26-21-8-6-7-9-23(21)29-24-17-18(27)11-16-22(24)26/h6-9,11-17H,3-5,10,27H2,1-2H3,(H,28,29)

AuxInfo 1/1/N:21,22,24,26,25,1,2,3,5,23,6,7,8,9,10,4,11,18,16,17,12,13,14,15,20,19,28,29,27,30,31,32,33,34/E:(12,13)(14,15)(32,33)/F:m/E:m/CRV:34.6/rA:62nCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d4;;;d7;s8;;d3;s4;d5s12;s11s13;s7d8;s9d10;s6d11;s12d13;;;;s20;s21;s23;s24s25;s14d15;s18;s16s19;s17s20;d20;;;s22s30d32d33;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s21;s21;s21;s22;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s28;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;7.3586,6.0246,0;3.0218,8.5131,0;9.096,4.0293,0;6.4913,6.5223,0;3.8892,8.0154,0;5.6239,7.02,0;4.7565,7.5177,0;2.6038,-1.5046,0;6.0813,-1.5062,0;2.5965,2.2567,0;7.3613,5.0246,0;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;3.2707,8.9467,0;2.773,8.0794,0;2.5881,8.7619,0;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;3.6403,7.5817,0;4.138,8.449,0;5.8727,7.4537,0;5.3751,6.5863,0;4.5077,7.084,0;5.0054,7.9514,0;6.0808,-2.0062,0;6.5146,-1.2566,0;2.1628,2.5055,0;

Duplicates CHEMBL105566;CHEMBL3252091_m1

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105500-0000105749/CHEMBL105566.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105500-0000105749/CHEMBL105566.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105500-0000105749/CHEMBL105566.sdf

Formula	C₂₆H₂₈N₄O₃S
MW	476.59
InChIKey	XBHBLRAKSJVXGJ-LBOYIXSDNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	62
Number_Heavy_Atoms	34
Number_Rings	4
Number_Bonds	65
Rotat_Bonds	9
Unbranched_Chain	5
Chiral_Centers	0
ONatoms	7
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	4.1
logP	7.3217
PSA	113.77
MR	140.603
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-37.54947
PM7_Total_Energy_ev	-5378.6538
PM7_Electronic_Energy_ev	-48940.06057
PM7_Dipole_Debye	8.66872
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.204
PM7_LUMO_Energy_ev	-1.623
PM7_COSMO_Area_square_ang	482.02
PM7_COSMO_Volue_cubic_ang	564.23
PM7_Electron_Affinity_ev	1.623
PM7_Ionization_Energy_ev	8.204
PM7_Energy_Gap_ev	6.581
PM7_Global_Hardness_ev	3.2905
PM7_Global_Softness_ev	0.303905181583346
PM7_Chemical_Potential_ev	-4.9135
PM7_Electronigativity_ev	4.9135
PM7_Back_Donation_Energy_ev	-0.822625
PM7_Electrophilicity_ev	3.668512726029479
OPENEYE_Name	~{N}-[4-[(3-aminoacridin-9-yl)amino]phenyl]-~{N}-methylsulfonyl-hexanamide
SMILES	c1ccc2c(c1)c(c3ccc(cc3n2)N)Nc4ccc(cc4)N(C(=O)CCCCC)S(=O)(=O)C
Canonical_SMILES	CCCCCC(=O)N(S(=O)(=O)C)c1ccc(cc1)Nc1c2ccccc2nc2c1ccc(c2)N
InChI	1/C26H28N4O3S/c1-3-4-5-10-25(31)30(34(2,32)33)20-14-12-19(13-15-20)28-26-21-8-6-7-9-23(21)29-24-17-18(27)11-16-22(24)26/h6-9,11-17H,3-5,10,27H2,1-2H3,(H,28,29)/f/h28H
InChI_3D	1S/C26H28N4O3S/c1-3-4-5-10-25(31)30(34(2,32)33)20-14-12-19(13-15-20)28-26-21-8-6-7-9-23(21)29-24-17-18(27)11-16-22(24)26/h6-9,11-17H,3-5,10,27H2,1-2H3,(H,28,29)
AuxInfo	1/1/N:21,22,24,26,25,1,2,3,5,23,6,7,8,9,10,4,11,18,16,17,12,13,14,15,20,19,28,29,27,30,31,32,33,34/E:(12,13)(14,15)(32,33)/F:m/E:m/CRV:34.6/rA:62nCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d4;;;d7;s8;;d3;s4;d5s12;s11s13;s7d8;s9d10;s6d11;s12d13;;;;s20;s21;s23;s24s25;s14d15;s18;s16s19;s17s20;d20;;;s22s30d32d33;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s21;s21;s21;s22;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s28;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;7.3586,6.0246,0;3.0218,8.5131,0;9.096,4.0293,0;6.4913,6.5223,0;3.8892,8.0154,0;5.6239,7.02,0;4.7565,7.5177,0;2.6038,-1.5046,0;6.0813,-1.5062,0;2.5965,2.2567,0;7.3613,5.0246,0;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;3.2707,8.9467,0;2.773,8.0794,0;2.5881,8.7619,0;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;3.6403,7.5817,0;4.138,8.449,0;5.8727,7.4537,0;5.3751,6.5863,0;4.5077,7.084,0;5.0054,7.9514,0;6.0808,-2.0062,0;6.5146,-1.2566,0;2.1628,2.5055,0;
Duplicates	CHEMBL105566;CHEMBL3252091_m1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105500-0000105749/CHEMBL105566.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105500-0000105749/CHEMBL105566.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105500-0000105749/CHEMBL105566.sdf