CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL106640_t0 (7021)

Formula C₂₆H₂₈N₄O₅S

MW 508.59

InChIKey CSVZXKBRHVOTGD-LBOYIXSDNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 65

Number_Heavy_Atoms 36

Number_Rings 4

Number_Bonds 68

Rotat_Bonds 10

Unbranched_Chain 6

Chiral_Centers 0

ONatoms 9

HB_Donor 2

HB_Acceptor 5

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 9

Lipinski_Violations 1

XLogP3 0

XLogP 3.69

logP 8.0118

PSA 138.36

MR 144.831

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -31.38741

PM7_Total_Energy_ev -5965.39419

PM7_Electronic_Energy_ev -54265.74323

PM7_Dipole_Debye 4.60651

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.432

PM7_LUMO_Energy_ev -2.275

PM7_COSMO_Area_square_ang 510.53

PM7_COSMO_Volue_cubic_ang 589.15

PM7_Electron_Affinity_ev 2.275

PM7_Ionization_Energy_ev 8.432

PM7_Energy_Gap_ev 6.157

PM7_Global_Hardness_ev 3.0785

PM7_Global_Softness_ev 0.32483352281955497

PM7_Chemical_Potential_ev -5.3535

PM7_Electronigativity_ev 5.3535

PM7_Back_Donation_Energy_ev -0.769625

PM7_Electrophilicity_ev 4.65485825077148

OPENEYE_Name ~{N}-[3-methoxy-4-[(3-nitroacridin-9-yl)amino]phenyl]hexane-1-sulfonamide

SMILES c1ccc2c(c1)c(c3ccc(cc3n2)[N+](=O)[O-])Nc4ccc(cc4OC)NS(=O)(=O)CCCCCC

Canonical_SMILES CCCCCCS(=O)(=O)Nc1ccc(c(c1)OC)Nc1c2ccccc2nc2c1ccc(c2)[N](=O)O

InChI 1/C26H28N4O5S/c1-3-4-5-8-15-36(33,34)29-18-11-14-23(25(16-18)35-2)28-26-20-9-6-7-10-22(20)27-24-17-19(30(31)32)12-13-21(24)26/h6-7,9-14,16-17,29H,3-5,8,15H2,1-2H3,(H,27,28)/f/h28H

InChI_3D 1S/C26H29N4O5S/c1-3-4-5-8-15-36(33,34)29-18-11-14-23(25(16-18)35-2)28-26-20-9-6-7-10-22(20)27-24-17-19(30(31)32)12-13-21(24)26/h6-7,9-14,16-17,29H,3-5,8,15H2,1-2H3,(H,27,28)(H,31,32)

AuxInfo 1/1/N:20,21,22,23,24,1,2,25,3,5,6,8,4,7,26,10,9,15,18,11,12,13,16,14,19,17,27,28,29,30,31,32,33,34,35,36/E:(31,32)(33,34)/F:m/E:m/CRV:30.5,36.6/rA:64nCCCCCCCCCCCCCCCCCCCCCCCCCCNNNN+O-OOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;;d6;d4;;;d3;s4;d5s11;s9s12;s6d10;s7;s11d12;s8d9;s10d16;;;s20;s22;s23;s24;s25;s13d14;s16s17;s15;s18;s30;d30;;;s19s21;s26s29d33d34;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s20;s20;s20;s21;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s28;s29;/rC:;0,-1.0057,0;.8679,.5079,0;4.3415,.5094,0;.8679,-1.5033,0;5.8449,3.1352,0;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;1.7371,-1.0057,0;3.4738,-1.0059,0;5.848,4.1352,0;4.1097,3.1357,0;2.6012,.5067,0;5.2158,-1.0053,0;4.1041,4.1409,0;13.4212,1.4971,0;2.372,4.1414,0;12.556,1.9986,0;11.6909,2.5001,0;10.8257,3.0016,0;9.9606,3.5031,0;9.0954,4.0046,0;2.6038,-1.5046,0;2.5965,2.2567,0;7.3651,5.0076,0;6.0813,-1.5062,0;6.9478,-1.0071,0;6.0803,-2.5062,0;8.7317,5.3713,0;7.7288,3.6409,0;3.2382,4.6411,0;8.2302,4.5061,0;-.4337,.2487,0;-.4326,-1.2564,0;.8679,1.0079,0;4.3406,1.0094,0;.8677,-2.0033,0;6.2778,2.8851,0;4.9807,2.1329,0;5.6486,.2525,0;4.3417,-2.0068,0;4.9793,5.1381,0;13.1705,1.0645,0;13.672,1.9297,0;13.8538,1.2464,0;2.6219,3.7083,0;2.1221,4.5744,0;1.9389,3.8915,0;12.8068,2.4312,0;12.3053,1.566,0;11.9416,2.9327,0;11.4401,2.0675,0;11.0765,3.4342,0;10.575,2.569,0;10.2113,3.9357,0;9.7098,3.0705,0;9.3462,4.4372,0;8.8447,3.572,0;2.1628,2.5055,0;7.366,5.5076,0;

Duplicates CHEMBL106640_t0;CHEMBL106640_t1;CHEMBL3251519_m2_t0;CHEMBL3251519_m2_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106500-0000106749/CHEMBL106640_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106500-0000106749/CHEMBL106640_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106500-0000106749/CHEMBL106640_t0.sdf

Formula	C₂₆H₂₈N₄O₅S
MW	508.59
InChIKey	CSVZXKBRHVOTGD-LBOYIXSDNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	65
Number_Heavy_Atoms	36
Number_Rings	4
Number_Bonds	68
Rotat_Bonds	10
Unbranched_Chain	6
Chiral_Centers	0
ONatoms	9
HB_Donor	2
HB_Acceptor	5
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	9
Lipinski_Violations	1
XLogP3	0
XLogP	3.69
logP	8.0118
PSA	138.36
MR	144.831
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-31.38741
PM7_Total_Energy_ev	-5965.39419
PM7_Electronic_Energy_ev	-54265.74323
PM7_Dipole_Debye	4.60651
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.432
PM7_LUMO_Energy_ev	-2.275
PM7_COSMO_Area_square_ang	510.53
PM7_COSMO_Volue_cubic_ang	589.15
PM7_Electron_Affinity_ev	2.275
PM7_Ionization_Energy_ev	8.432
PM7_Energy_Gap_ev	6.157
PM7_Global_Hardness_ev	3.0785
PM7_Global_Softness_ev	0.32483352281955497
PM7_Chemical_Potential_ev	-5.3535
PM7_Electronigativity_ev	5.3535
PM7_Back_Donation_Energy_ev	-0.769625
PM7_Electrophilicity_ev	4.65485825077148
OPENEYE_Name	~{N}-[3-methoxy-4-[(3-nitroacridin-9-yl)amino]phenyl]hexane-1-sulfonamide
SMILES	c1ccc2c(c1)c(c3ccc(cc3n2)[N+](=O)[O-])Nc4ccc(cc4OC)NS(=O)(=O)CCCCCC
Canonical_SMILES	CCCCCCS(=O)(=O)Nc1ccc(c(c1)OC)Nc1c2ccccc2nc2c1ccc(c2)[N](=O)O
InChI	1/C26H28N4O5S/c1-3-4-5-8-15-36(33,34)29-18-11-14-23(25(16-18)35-2)28-26-20-9-6-7-10-22(20)27-24-17-19(30(31)32)12-13-21(24)26/h6-7,9-14,16-17,29H,3-5,8,15H2,1-2H3,(H,27,28)/f/h28H
InChI_3D	1S/C26H29N4O5S/c1-3-4-5-8-15-36(33,34)29-18-11-14-23(25(16-18)35-2)28-26-20-9-6-7-10-22(20)27-24-17-19(30(31)32)12-13-21(24)26/h6-7,9-14,16-17,29H,3-5,8,15H2,1-2H3,(H,27,28)(H,31,32)
AuxInfo	1/1/N:20,21,22,23,24,1,2,25,3,5,6,8,4,7,26,10,9,15,18,11,12,13,16,14,19,17,27,28,29,30,31,32,33,34,35,36/E:(31,32)(33,34)/F:m/E:m/CRV:30.5,36.6/rA:64nCCCCCCCCCCCCCCCCCCCCCCCCCCNNNN+O-OOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;;d6;d4;;;d3;s4;d5s11;s9s12;s6d10;s7;s11d12;s8d9;s10d16;;;s20;s22;s23;s24;s25;s13d14;s16s17;s15;s18;s30;d30;;;s19s21;s26s29d33d34;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s20;s20;s20;s21;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s28;s29;/rC:;0,-1.0057,0;.8679,.5079,0;4.3415,.5094,0;.8679,-1.5033,0;5.8449,3.1352,0;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;1.7371,-1.0057,0;3.4738,-1.0059,0;5.848,4.1352,0;4.1097,3.1357,0;2.6012,.5067,0;5.2158,-1.0053,0;4.1041,4.1409,0;13.4212,1.4971,0;2.372,4.1414,0;12.556,1.9986,0;11.6909,2.5001,0;10.8257,3.0016,0;9.9606,3.5031,0;9.0954,4.0046,0;2.6038,-1.5046,0;2.5965,2.2567,0;7.3651,5.0076,0;6.0813,-1.5062,0;6.9478,-1.0071,0;6.0803,-2.5062,0;8.7317,5.3713,0;7.7288,3.6409,0;3.2382,4.6411,0;8.2302,4.5061,0;-.4337,.2487,0;-.4326,-1.2564,0;.8679,1.0079,0;4.3406,1.0094,0;.8677,-2.0033,0;6.2778,2.8851,0;4.9807,2.1329,0;5.6486,.2525,0;4.3417,-2.0068,0;4.9793,5.1381,0;13.1705,1.0645,0;13.672,1.9297,0;13.8538,1.2464,0;2.6219,3.7083,0;2.1221,4.5744,0;1.9389,3.8915,0;12.8068,2.4312,0;12.3053,1.566,0;11.9416,2.9327,0;11.4401,2.0675,0;11.0765,3.4342,0;10.575,2.569,0;10.2113,3.9357,0;9.7098,3.0705,0;9.3462,4.4372,0;8.8447,3.572,0;2.1628,2.5055,0;7.366,5.5076,0;
Duplicates	CHEMBL106640_t0;CHEMBL106640_t1;CHEMBL3251519_m2_t0;CHEMBL3251519_m2_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106500-0000106749/CHEMBL106640_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106500-0000106749/CHEMBL106640_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106500-0000106749/CHEMBL106640_t0.sdf