CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL108908 (9534)

Formula C₂₈H₃₂N₄O₄S

MW 520.65

InChIKey AFTSFDCNUIYOOI-SCXYCHFONA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 69

Number_Heavy_Atoms 37

Number_Rings 4

Number_Bonds 72

Rotat_Bonds 12

Unbranched_Chain 6

Chiral_Centers 0

ONatoms 8

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 8

Lipinski_Violations 1

XLogP3 0

XLogP 4.74

logP 7.7204

PSA 117.8

MR 151.902

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -78.74346

PM7_Total_Energy_ev -5973.40364

PM7_Electronic_Energy_ev -56867.78609

PM7_Dipole_Debye 4.51209

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.103

PM7_LUMO_Energy_ev -1.65

PM7_COSMO_Area_square_ang 540.02

PM7_COSMO_Volue_cubic_ang 620.77

PM7_Electron_Affinity_ev 1.65

PM7_Ionization_Energy_ev 8.103

PM7_Energy_Gap_ev 6.453

PM7_Global_Hardness_ev 3.2265

PM7_Global_Softness_ev 0.3099333643266698

PM7_Chemical_Potential_ev -4.8765

PM7_Electronigativity_ev 4.8765

PM7_Back_Donation_Energy_ev -0.806625

PM7_Electrophilicity_ev 3.685146792189679

OPENEYE_Name ~{N}-[9-[4-(hexylsulfonylamino)-2-methoxy-anilino]acridin-3-yl]acetamide

SMILES c1ccc2c(c1)c(c3ccc(cc3n2)NC(=O)C)Nc4ccc(cc4OC)NS(=O)(=O)CCCCCC

Canonical_SMILES CCCCCCS(=O)(=O)Nc1ccc(c(c1)OC)Nc1c2ccccc2nc2c1ccc(c2)NC(=O)C

InChI 1/C28H32N4O4S/c1-4-5-6-9-16-37(34,35)32-21-13-15-25(27(18-21)36-3)31-28-22-10-7-8-11-24(22)30-26-17-20(29-19(2)33)12-14-23(26)28/h7-8,10-15,17-18,32H,4-6,9,16H2,1-3H3,(H,29,33)(H,30,31)/f/h29,31H

InChI_3D 1S/C28H32N4O4S/c1-4-5-6-9-16-37(34,35)32-21-13-15-25(27(18-21)36-3)31-28-22-10-7-8-11-24(22)30-26-17-20(29-19(2)33)12-14-23(26)28/h7-8,10-15,17-18,32H,4-6,9,16H2,1-3H3,(H,29,33)(H,30,31)

AuxInfo 1/1/N:22,21,23,24,25,26,1,2,27,3,5,6,7,4,8,28,9,10,20,15,16,11,12,13,17,14,19,18,31,29,30,32,33,34,35,36,37/E:(34,35)/F:m/E:m/CRV:37.6/rA:69nCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d4;;d7;;;d3;s4;d5s11;s9s12;s6d9;s7d10;s8;s11d12;s10d17;;s20;;;s22;s24;s25;s26;s27;s13d14;s17s18;s15s20;s16;d20;;;s19s23;s28s32d34d35;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s30;s31;s32;/rC:;0,-1.0057,0;.8679,.5079,0;4.3415,.5094,0;.8679,-1.5033,0;5.2154,.0028,0;5.8449,3.1352,0;4.9801,2.6329,0;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;5.2158,-1.0053,0;5.848,4.1352,0;4.1097,3.1357,0;2.6012,.5067,0;4.1041,4.1409,0;6.9478,-1.0071,0;7.8134,-1.508,0;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;6.0813,-1.5062,0;7.3651,5.0076,0;6.9489,-.0071,0;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;5.6486,.2525,0;6.2778,2.8851,0;4.9807,2.1329,0;4.3417,-2.0068,0;4.9793,5.1381,0;8.0638,-1.0752,0;7.5629,-1.9407,0;8.2461,-1.7584,0;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;6.0808,-2.0062,0;7.366,5.5076,0;

Duplicates CHEMBL108908;CHEMBL3251494_m2

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108750-0000108999/CHEMBL108908.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108750-0000108999/CHEMBL108908.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108750-0000108999/CHEMBL108908.sdf

Formula	C₂₈H₃₂N₄O₄S
MW	520.65
InChIKey	AFTSFDCNUIYOOI-SCXYCHFONA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	69
Number_Heavy_Atoms	37
Number_Rings	4
Number_Bonds	72
Rotat_Bonds	12
Unbranched_Chain	6
Chiral_Centers	0
ONatoms	8
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	8
Lipinski_Violations	1
XLogP3	0
XLogP	4.74
logP	7.7204
PSA	117.8
MR	151.902
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-78.74346
PM7_Total_Energy_ev	-5973.40364
PM7_Electronic_Energy_ev	-56867.78609
PM7_Dipole_Debye	4.51209
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.103
PM7_LUMO_Energy_ev	-1.65
PM7_COSMO_Area_square_ang	540.02
PM7_COSMO_Volue_cubic_ang	620.77
PM7_Electron_Affinity_ev	1.65
PM7_Ionization_Energy_ev	8.103
PM7_Energy_Gap_ev	6.453
PM7_Global_Hardness_ev	3.2265
PM7_Global_Softness_ev	0.3099333643266698
PM7_Chemical_Potential_ev	-4.8765
PM7_Electronigativity_ev	4.8765
PM7_Back_Donation_Energy_ev	-0.806625
PM7_Electrophilicity_ev	3.685146792189679
OPENEYE_Name	~{N}-[9-[4-(hexylsulfonylamino)-2-methoxy-anilino]acridin-3-yl]acetamide
SMILES	c1ccc2c(c1)c(c3ccc(cc3n2)NC(=O)C)Nc4ccc(cc4OC)NS(=O)(=O)CCCCCC
Canonical_SMILES	CCCCCCS(=O)(=O)Nc1ccc(c(c1)OC)Nc1c2ccccc2nc2c1ccc(c2)NC(=O)C
InChI	1/C28H32N4O4S/c1-4-5-6-9-16-37(34,35)32-21-13-15-25(27(18-21)36-3)31-28-22-10-7-8-11-24(22)30-26-17-20(29-19(2)33)12-14-23(26)28/h7-8,10-15,17-18,32H,4-6,9,16H2,1-3H3,(H,29,33)(H,30,31)/f/h29,31H
InChI_3D	1S/C28H32N4O4S/c1-4-5-6-9-16-37(34,35)32-21-13-15-25(27(18-21)36-3)31-28-22-10-7-8-11-24(22)30-26-17-20(29-19(2)33)12-14-23(26)28/h7-8,10-15,17-18,32H,4-6,9,16H2,1-3H3,(H,29,33)(H,30,31)
AuxInfo	1/1/N:22,21,23,24,25,26,1,2,27,3,5,6,7,4,8,28,9,10,20,15,16,11,12,13,17,14,19,18,31,29,30,32,33,34,35,36,37/E:(34,35)/F:m/E:m/CRV:37.6/rA:69nCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d4;;d7;;;d3;s4;d5s11;s9s12;s6d9;s7d10;s8;s11d12;s10d17;;s20;;;s22;s24;s25;s26;s27;s13d14;s17s18;s15s20;s16;d20;;;s19s23;s28s32d34d35;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s30;s31;s32;/rC:;0,-1.0057,0;.8679,.5079,0;4.3415,.5094,0;.8679,-1.5033,0;5.2154,.0028,0;5.8449,3.1352,0;4.9801,2.6329,0;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;5.2158,-1.0053,0;5.848,4.1352,0;4.1097,3.1357,0;2.6012,.5067,0;4.1041,4.1409,0;6.9478,-1.0071,0;7.8134,-1.508,0;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;6.0813,-1.5062,0;7.3651,5.0076,0;6.9489,-.0071,0;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;5.6486,.2525,0;6.2778,2.8851,0;4.9807,2.1329,0;4.3417,-2.0068,0;4.9793,5.1381,0;8.0638,-1.0752,0;7.5629,-1.9407,0;8.2461,-1.7584,0;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;6.0808,-2.0062,0;7.366,5.5076,0;
Duplicates	CHEMBL108908;CHEMBL3251494_m2
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108750-0000108999/CHEMBL108908.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108750-0000108999/CHEMBL108908.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108750-0000108999/CHEMBL108908.sdf