CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL107675_p0 (8202)

Formula C₂₅H₂₇N₅O₃S

MW 477.58

InChIKey KSYXWHMUUQUIFQ-VEORKLDJNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 61

Number_Heavy_Atoms 34

Number_Rings 4

Number_Bonds 64

Rotat_Bonds 10

Unbranched_Chain 5

Chiral_Centers 0

ONatoms 8

HB_Donor 4

HB_Acceptor 4

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 2.62

logP 6.5707

PSA 134.59

MR 138.504

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -24.80302

PM7_Total_Energy_ev -5428.05125

PM7_Electronic_Energy_ev -50514.71065

PM7_Dipole_Debye 6.6782

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.372

PM7_LUMO_Energy_ev -1.815

PM7_COSMO_Area_square_ang 456.76

PM7_COSMO_Volue_cubic_ang 566.86

PM7_Electron_Affinity_ev 1.815

PM7_Ionization_Energy_ev 8.372

PM7_Energy_Gap_ev 6.557

PM7_Global_Hardness_ev 3.2785

PM7_Global_Softness_ev 0.30501753850846425

PM7_Chemical_Potential_ev -5.0935

PM7_Electronigativity_ev 5.0935

PM7_Back_Donation_Energy_ev -0.819625

PM7_Electrophilicity_ev 3.956648200396523

OPENEYE_Name ~{N}-[9-[4-(4-aminobutylsulfonylamino)anilino]acridin-3-yl]acetamide

SMILES c1ccc2c(c1)c(c3ccc(cc3n2)NC(=O)C)Nc4ccc(cc4)NS(=O)(=O)CCCCN

Canonical_SMILES NCCCCS(=O)(=O)Nc1ccc(cc1)Nc1c2ccccc2nc2c1ccc(c2)NC(=O)C

InChI 1/C25H27N5O3S/c1-17(31)27-20-12-13-22-24(16-20)29-23-7-3-2-6-21(23)25(22)28-18-8-10-19(11-9-18)30-34(32,33)15-5-4-14-26/h2-3,6-13,16,30H,4-5,14-15,26H2,1H3,(H,27,31)(H,28,29)/f/h27-28H

InChI_3D 1S/C25H27N5O3S/c1-17(31)27-20-12-13-22-24(16-20)29-23-7-3-2-6-21(23)25(22)28-18-8-10-19(11-9-18)30-34(32,33)15-5-4-14-26/h2-3,6-13,16,30H,4-5,14-15,26H2,1H3,(H,27,31)(H,28,29)

AuxInfo 1/1/N:21,1,2,22,23,3,5,7,8,9,10,6,4,24,25,11,20,16,17,18,12,13,14,15,19,27,29,28,26,30,31,32,33,34/E:(8,9)(10,11)(32,33)/F:m/E:m/CRV:34.6/rA:61nCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d4;;;d7;s8;;d3;s4;d5s12;s11s13;s7d8;s9d10;s6d11;s12d13;;s20;;s22;s22;s23;s14d15;s24;s16s19;s18s20;s17;d20;;;s25s30d32d33;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s21;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s27;s27;s28;s29;s30;/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;7.8134,-1.508,0;10.8307,3.0339,0;9.9634,3.5316,0;11.6981,2.5362,0;9.096,4.0293,0;2.6038,-1.5046,0;12.5654,2.0385,0;2.5965,2.2567,0;6.0813,-1.5062,0;7.3613,5.0246,0;6.9489,-.0071,0;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;10.5819,2.6002,0;11.0796,3.4676,0;10.2122,3.9653,0;9.7145,3.0979,0;11.4492,2.1025,0;11.9469,2.9699,0;9.3449,4.4629,0;8.8472,3.5956,0;12.5668,1.5385,0;12.9978,2.2897,0;2.1628,2.5055,0;6.0808,-2.0062,0;7.36,5.5246,0;

Duplicates CHEMBL107675_p0;CHEMBL3273953_m2_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107500-0000107749/CHEMBL107675_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107500-0000107749/CHEMBL107675_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107500-0000107749/CHEMBL107675_p0.sdf

Formula	C₂₅H₂₇N₅O₃S
MW	477.58
InChIKey	KSYXWHMUUQUIFQ-VEORKLDJNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	61
Number_Heavy_Atoms	34
Number_Rings	4
Number_Bonds	64
Rotat_Bonds	10
Unbranched_Chain	5
Chiral_Centers	0
ONatoms	8
HB_Donor	4
HB_Acceptor	4
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	2.62
logP	6.5707
PSA	134.59
MR	138.504
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-24.80302
PM7_Total_Energy_ev	-5428.05125
PM7_Electronic_Energy_ev	-50514.71065
PM7_Dipole_Debye	6.6782
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.372
PM7_LUMO_Energy_ev	-1.815
PM7_COSMO_Area_square_ang	456.76
PM7_COSMO_Volue_cubic_ang	566.86
PM7_Electron_Affinity_ev	1.815
PM7_Ionization_Energy_ev	8.372
PM7_Energy_Gap_ev	6.557
PM7_Global_Hardness_ev	3.2785
PM7_Global_Softness_ev	0.30501753850846425
PM7_Chemical_Potential_ev	-5.0935
PM7_Electronigativity_ev	5.0935
PM7_Back_Donation_Energy_ev	-0.819625
PM7_Electrophilicity_ev	3.956648200396523
OPENEYE_Name	~{N}-[9-[4-(4-aminobutylsulfonylamino)anilino]acridin-3-yl]acetamide
SMILES	c1ccc2c(c1)c(c3ccc(cc3n2)NC(=O)C)Nc4ccc(cc4)NS(=O)(=O)CCCCN
Canonical_SMILES	NCCCCS(=O)(=O)Nc1ccc(cc1)Nc1c2ccccc2nc2c1ccc(c2)NC(=O)C
InChI	1/C25H27N5O3S/c1-17(31)27-20-12-13-22-24(16-20)29-23-7-3-2-6-21(23)25(22)28-18-8-10-19(11-9-18)30-34(32,33)15-5-4-14-26/h2-3,6-13,16,30H,4-5,14-15,26H2,1H3,(H,27,31)(H,28,29)/f/h27-28H
InChI_3D	1S/C25H27N5O3S/c1-17(31)27-20-12-13-22-24(16-20)29-23-7-3-2-6-21(23)25(22)28-18-8-10-19(11-9-18)30-34(32,33)15-5-4-14-26/h2-3,6-13,16,30H,4-5,14-15,26H2,1H3,(H,27,31)(H,28,29)
AuxInfo	1/1/N:21,1,2,22,23,3,5,7,8,9,10,6,4,24,25,11,20,16,17,18,12,13,14,15,19,27,29,28,26,30,31,32,33,34/E:(8,9)(10,11)(32,33)/F:m/E:m/CRV:34.6/rA:61nCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d4;;;d7;s8;;d3;s4;d5s12;s11s13;s7d8;s9d10;s6d11;s12d13;;s20;;s22;s22;s23;s14d15;s24;s16s19;s18s20;s17;d20;;;s25s30d32d33;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s21;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s27;s27;s28;s29;s30;/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;7.8134,-1.508,0;10.8307,3.0339,0;9.9634,3.5316,0;11.6981,2.5362,0;9.096,4.0293,0;2.6038,-1.5046,0;12.5654,2.0385,0;2.5965,2.2567,0;6.0813,-1.5062,0;7.3613,5.0246,0;6.9489,-.0071,0;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;10.5819,2.6002,0;11.0796,3.4676,0;10.2122,3.9653,0;9.7145,3.0979,0;11.4492,2.1025,0;11.9469,2.9699,0;9.3449,4.4629,0;8.8472,3.5956,0;12.5668,1.5385,0;12.9978,2.2897,0;2.1628,2.5055,0;6.0808,-2.0062,0;7.36,5.5246,0;
Duplicates	CHEMBL107675_p0;CHEMBL3273953_m2_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107500-0000107749/CHEMBL107675_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107500-0000107749/CHEMBL107675_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107500-0000107749/CHEMBL107675_p0.sdf