CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL109049 (9695)

Formula C₃₀H₃₆N₄O₄S

MW 548.7

InChIKey NJQOJGVRUHQQDR-PINXXQJSNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 75

Number_Heavy_Atoms 39

Number_Rings 4

Number_Bonds 78

Rotat_Bonds 14

Unbranched_Chain 5

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 2

XLogP3 0

XLogP 5.91

logP 8.2197

PSA 117.8

MR 160.2

ABS 0.17

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -83.26687

PM7_Total_Energy_ev -6272.91096

PM7_Electronic_Energy_ev -61922.79153

PM7_Dipole_Debye 5.75173

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.373

PM7_LUMO_Energy_ev -2.023

PM7_COSMO_Area_square_ang 562.75

PM7_COSMO_Volue_cubic_ang 662.3

PM7_Electron_Affinity_ev 2.023

PM7_Ionization_Energy_ev 8.373

PM7_Energy_Gap_ev 6.35

PM7_Global_Hardness_ev 3.175

PM7_Global_Softness_ev 0.31496062992125984

PM7_Chemical_Potential_ev -5.198

PM7_Electronigativity_ev 5.198

PM7_Back_Donation_Energy_ev -0.79375

PM7_Electrophilicity_ev 4.254992755905512

OPENEYE_Name ~{N}-butyl-9-[2-methoxy-4-(pentylsulfonylamino)anilino]acridine-4-carboxamide

SMILES c1ccc2c(c1)c(c3cccc(c3n2)C(=O)NCCCC)Nc4ccc(cc4OC)NS(=O)(=O)CCCCC

Canonical_SMILES CCCCNC(=O)c1cccc2c1nc1ccccc1c2Nc1ccc(cc1OC)NS(=O)(=O)CCCCC

InChI 1/C30H36N4O4S/c1-4-6-10-19-39(36,37)34-21-16-17-26(27(20-21)38-3)33-28-22-12-8-9-15-25(22)32-29-23(28)13-11-14-24(29)30(35)31-18-7-5-2/h8-9,11-17,20,34H,4-7,10,18-19H2,1-3H3,(H,31,35)(H,32,33)/f/h31,33H

InChI_3D 1S/C30H36N4O4S/c1-4-6-10-19-39(36,37)34-21-16-17-26(27(20-21)38-3)33-28-22-12-8-9-15-25(22)32-29-23(28)13-11-14-24(29)30(35)31-18-7-5-2/h8-9,11-17,20,34H,4-7,10,18-19H2,1-3H3,(H,31,35)(H,32,33)

AuxInfo 1/1/N:21,22,23,24,25,26,27,1,2,28,3,4,5,6,7,8,9,29,30,10,16,11,12,13,14,17,19,18,15,20,34,31,32,33,35,36,37,38,39/E:(36,37)/F:m/E:m/CRV:39.6/rA:75nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;d3;s3;s2;;d8;;d4;s5;d6;d7s11;s12s13;s8d10;s9;s11d12;s10d17;s13;;;;s21;s22;s24;s25;s26;s27;s28;s14d15;s17s18;s16;s20s29;d20;;;s19s23;s30s33d36d37;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;s29;s29;s30;s30;s32;s33;s34;/rC:;0,-1.0057,0;5.2154,.0028,0;.8679,.5079,0;4.3415,.5094,0;5.2158,-1.0053,0;.8679,-1.5033,0;5.8449,3.1352,0;4.9801,2.6329,0;4.9776,4.6381,0;1.7358,0,0;3.4735,.0022,0;4.3422,-1.5068,0;1.7371,-1.0057,0;3.4738,-1.0059,0;5.848,4.1352,0;4.1097,3.1357,0;2.6012,.5067,0;4.1041,4.1409,0;4.3412,-2.5068,0;12.556,1.9986,0;5.2025,-7.0077,0;2.372,4.1414,0;11.6909,2.5001,0;5.2036,-6.0077,0;10.8257,3.0016,0;5.2046,-5.0077,0;9.9606,3.5031,0;5.2056,-4.0077,0;9.0954,4.0046,0;2.6038,-1.5046,0;2.5965,2.2567,0;7.3651,5.0076,0;5.2067,-3.0077,0;3.4746,-3.0059,0;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;5.6486,.2525,0;.8679,1.0079,0;4.3406,1.0094,0;5.6486,-1.2557,0;.8677,-2.0033,0;6.2778,2.8851,0;4.9807,2.1329,0;4.9793,5.1381,0;12.3053,1.566,0;12.8068,2.4312,0;12.9886,1.7479,0;5.7025,-7.0082,0;4.7025,-7.0072,0;5.202,-7.5077,0;2.6219,3.7083,0;2.1221,4.5744,0;1.9389,3.8915,0;11.9416,2.9327,0;11.4401,2.0675,0;4.7036,-6.0072,0;5.7036,-6.0082,0;11.0765,3.4342,0;10.575,2.569,0;4.7046,-5.0072,0;5.7046,-5.0082,0;10.2113,3.9357,0;9.7098,3.0705,0;4.7056,-4.0072,0;5.7056,-4.0082,0;9.3462,4.4372,0;8.8447,3.572,0;2.1628,2.5055,0;7.366,5.5076,0;5.6399,-2.7581,0;

Duplicates CHEMBL109049;CHEMBL3251525_m2

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109000-0000109249/CHEMBL109049.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109000-0000109249/CHEMBL109049.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109000-0000109249/CHEMBL109049.sdf

Formula	C₃₀H₃₆N₄O₄S
MW	548.7
InChIKey	NJQOJGVRUHQQDR-PINXXQJSNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	75
Number_Heavy_Atoms	39
Number_Rings	4
Number_Bonds	78
Rotat_Bonds	14
Unbranched_Chain	5
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	2
XLogP3	0
XLogP	5.91
logP	8.2197
PSA	117.8
MR	160.2
ABS	0.17
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-83.26687
PM7_Total_Energy_ev	-6272.91096
PM7_Electronic_Energy_ev	-61922.79153
PM7_Dipole_Debye	5.75173
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.373
PM7_LUMO_Energy_ev	-2.023
PM7_COSMO_Area_square_ang	562.75
PM7_COSMO_Volue_cubic_ang	662.3
PM7_Electron_Affinity_ev	2.023
PM7_Ionization_Energy_ev	8.373
PM7_Energy_Gap_ev	6.35
PM7_Global_Hardness_ev	3.175
PM7_Global_Softness_ev	0.31496062992125984
PM7_Chemical_Potential_ev	-5.198
PM7_Electronigativity_ev	5.198
PM7_Back_Donation_Energy_ev	-0.79375
PM7_Electrophilicity_ev	4.254992755905512
OPENEYE_Name	~{N}-butyl-9-[2-methoxy-4-(pentylsulfonylamino)anilino]acridine-4-carboxamide
SMILES	c1ccc2c(c1)c(c3cccc(c3n2)C(=O)NCCCC)Nc4ccc(cc4OC)NS(=O)(=O)CCCCC
Canonical_SMILES	CCCCNC(=O)c1cccc2c1nc1ccccc1c2Nc1ccc(cc1OC)NS(=O)(=O)CCCCC
InChI	1/C30H36N4O4S/c1-4-6-10-19-39(36,37)34-21-16-17-26(27(20-21)38-3)33-28-22-12-8-9-15-25(22)32-29-23(28)13-11-14-24(29)30(35)31-18-7-5-2/h8-9,11-17,20,34H,4-7,10,18-19H2,1-3H3,(H,31,35)(H,32,33)/f/h31,33H
InChI_3D	1S/C30H36N4O4S/c1-4-6-10-19-39(36,37)34-21-16-17-26(27(20-21)38-3)33-28-22-12-8-9-15-25(22)32-29-23(28)13-11-14-24(29)30(35)31-18-7-5-2/h8-9,11-17,20,34H,4-7,10,18-19H2,1-3H3,(H,31,35)(H,32,33)
AuxInfo	1/1/N:21,22,23,24,25,26,27,1,2,28,3,4,5,6,7,8,9,29,30,10,16,11,12,13,14,17,19,18,15,20,34,31,32,33,35,36,37,38,39/E:(36,37)/F:m/E:m/CRV:39.6/rA:75nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;d3;s3;s2;;d8;;d4;s5;d6;d7s11;s12s13;s8d10;s9;s11d12;s10d17;s13;;;;s21;s22;s24;s25;s26;s27;s28;s14d15;s17s18;s16;s20s29;d20;;;s19s23;s30s33d36d37;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;s29;s29;s30;s30;s32;s33;s34;/rC:;0,-1.0057,0;5.2154,.0028,0;.8679,.5079,0;4.3415,.5094,0;5.2158,-1.0053,0;.8679,-1.5033,0;5.8449,3.1352,0;4.9801,2.6329,0;4.9776,4.6381,0;1.7358,0,0;3.4735,.0022,0;4.3422,-1.5068,0;1.7371,-1.0057,0;3.4738,-1.0059,0;5.848,4.1352,0;4.1097,3.1357,0;2.6012,.5067,0;4.1041,4.1409,0;4.3412,-2.5068,0;12.556,1.9986,0;5.2025,-7.0077,0;2.372,4.1414,0;11.6909,2.5001,0;5.2036,-6.0077,0;10.8257,3.0016,0;5.2046,-5.0077,0;9.9606,3.5031,0;5.2056,-4.0077,0;9.0954,4.0046,0;2.6038,-1.5046,0;2.5965,2.2567,0;7.3651,5.0076,0;5.2067,-3.0077,0;3.4746,-3.0059,0;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;5.6486,.2525,0;.8679,1.0079,0;4.3406,1.0094,0;5.6486,-1.2557,0;.8677,-2.0033,0;6.2778,2.8851,0;4.9807,2.1329,0;4.9793,5.1381,0;12.3053,1.566,0;12.8068,2.4312,0;12.9886,1.7479,0;5.7025,-7.0082,0;4.7025,-7.0072,0;5.202,-7.5077,0;2.6219,3.7083,0;2.1221,4.5744,0;1.9389,3.8915,0;11.9416,2.9327,0;11.4401,2.0675,0;4.7036,-6.0072,0;5.7036,-6.0082,0;11.0765,3.4342,0;10.575,2.569,0;4.7046,-5.0072,0;5.7046,-5.0082,0;10.2113,3.9357,0;9.7098,3.0705,0;4.7056,-4.0072,0;5.7056,-4.0082,0;9.3462,4.4372,0;8.8447,3.572,0;2.1628,2.5055,0;7.366,5.5076,0;5.6399,-2.7581,0;
Duplicates	CHEMBL109049;CHEMBL3251525_m2
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109000-0000109249/CHEMBL109049.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109000-0000109249/CHEMBL109049.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109000-0000109249/CHEMBL109049.sdf