CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL107315 (7796)

Formula C₂₅H₂₈N₆O₃S

MW 492.59

InChIKey CAVPOEOWTIEJNU-LELJVTLKNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 63

Number_Heavy_Atoms 35

Number_Rings 4

Number_Bonds 66

Rotat_Bonds 9

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 9

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 9

Lipinski_Violations 0

XLogP3 0

XLogP 3.3

logP 7.079

PSA 116.66

MR 141.251

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 38.60577

PM7_Total_Energy_ev -5625.382

PM7_Electronic_Energy_ev -51280.17262

PM7_Dipole_Debye 4.35447

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.073

PM7_LUMO_Energy_ev -1.589

PM7_COSMO_Area_square_ang 499.21

PM7_COSMO_Volue_cubic_ang 580.16

PM7_Electron_Affinity_ev 1.589

PM7_Ionization_Energy_ev 8.073

PM7_Energy_Gap_ev 6.484

PM7_Global_Hardness_ev 3.242

PM7_Global_Softness_ev 0.30845157310302285

PM7_Chemical_Potential_ev -4.831

PM7_Electronigativity_ev 4.831

PM7_Back_Donation_Energy_ev -0.8105

PM7_Electrophilicity_ev 3.5994079272054287

OPENEYE_Name ~{N}-[3-methoxy-4-[[3-[(~{E})-[methyl(propyl)amino]azo]acridin-9-yl]amino]phenyl]methanesulfonamide

SMILES c1ccc2c(c1)c(c3ccc(cc3n2)N=NN(C)CCC)Nc4ccc(cc4OC)NS(=O)(=O)C

Canonical_SMILES CCCN(/N=N/c1ccc2c(c1)nc1c(c2Nc2ccc(cc2OC)NS(=O)(=O)C)cccc1)C

InChI 1/C25H28N6O3S/c1-5-14-31(2)30-28-17-10-12-20-23(15-17)26-21-9-7-6-8-19(21)25(20)27-22-13-11-18(16-24(22)34-3)29-35(4,32)33/h6-13,15-16,29H,5,14H2,1-4H3,(H,26,27)/f/h27H

InChI_3D 1S/C25H28N6O3S/c1-5-14-31(2)30-28-17-10-12-20-23(15-17)26-21-9-7-6-8-19(21)25(20)27-22-13-11-18(16-24(22)34-3)29-35(4,32)33/h6-13,15-16,29H,5,14H2,1-4H3,(H,26,27)/b30-28+

AuxInfo 1/1/N:20,21,22,23,24,1,2,3,5,6,7,4,8,25,9,10,15,16,11,12,13,17,14,19,18,26,29,27,30,28,31,32,33,34,35/E:(32,33)/F:m/E:m/CRV:35.6/rA:63nCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d4;;d7;;;d3;s4;d5s11;s9s12;s6d9;s7d10;s8;s11d12;s10d17;;;;;s20;s24;s13d14;s15;w27;s17s18;s16;s21s25s28;;;s19s22;s23s30d32d33;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s25;s25;s29;s30;/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;7.8102,-4.508,0;8.6799,-1.0089,0;2.372,4.1414,0;7.3685,7.0076,0;7.8113,-3.508,0;7.8123,-2.508,0;2.6038,-1.5046,0;6.0813,-1.5062,0;6.9478,-1.0071,0;2.5965,2.2567,0;7.3651,5.0076,0;7.8134,-1.508,0;8.3668,6.0059,0;6.3668,6.0093,0;3.2382,4.6411,0;7.3668,6.0076,0;-.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;7.3102,-4.5075,0;8.3102,-4.5085,0;7.8097,-5.008,0;8.4303,-.5756,0;8.9295,-1.4422,0;9.1132,-.7593,0;2.6219,3.7083,0;2.1221,4.5744,0;1.9389,3.8915,0;6.8685,7.0085,0;7.8685,7.0067,0;7.3694,7.5076,0;7.3113,-3.5075,0;8.3113,-3.5085,0;7.3123,-2.5075,0;8.3123,-2.5085,0;2.1628,2.5055,0;7.7977,4.7568,0;

Duplicates CHEMBL107315;CHEMBL3252100_m2

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107250-0000107499/CHEMBL107315.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107250-0000107499/CHEMBL107315.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107250-0000107499/CHEMBL107315.sdf

Formula	C₂₅H₂₈N₆O₃S
MW	492.59
InChIKey	CAVPOEOWTIEJNU-LELJVTLKNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	63
Number_Heavy_Atoms	35
Number_Rings	4
Number_Bonds	66
Rotat_Bonds	9
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	9
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	9
Lipinski_Violations	0
XLogP3	0
XLogP	3.3
logP	7.079
PSA	116.66
MR	141.251
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	38.60577
PM7_Total_Energy_ev	-5625.382
PM7_Electronic_Energy_ev	-51280.17262
PM7_Dipole_Debye	4.35447
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.073
PM7_LUMO_Energy_ev	-1.589
PM7_COSMO_Area_square_ang	499.21
PM7_COSMO_Volue_cubic_ang	580.16
PM7_Electron_Affinity_ev	1.589
PM7_Ionization_Energy_ev	8.073
PM7_Energy_Gap_ev	6.484
PM7_Global_Hardness_ev	3.242
PM7_Global_Softness_ev	0.30845157310302285
PM7_Chemical_Potential_ev	-4.831
PM7_Electronigativity_ev	4.831
PM7_Back_Donation_Energy_ev	-0.8105
PM7_Electrophilicity_ev	3.5994079272054287
OPENEYE_Name	~{N}-[3-methoxy-4-[[3-[(~{E})-[methyl(propyl)amino]azo]acridin-9-yl]amino]phenyl]methanesulfonamide
SMILES	c1ccc2c(c1)c(c3ccc(cc3n2)N=NN(C)CCC)Nc4ccc(cc4OC)NS(=O)(=O)C
Canonical_SMILES	CCCN(/N=N/c1ccc2c(c1)nc1c(c2Nc2ccc(cc2OC)NS(=O)(=O)C)cccc1)C
InChI	1/C25H28N6O3S/c1-5-14-31(2)30-28-17-10-12-20-23(15-17)26-21-9-7-6-8-19(21)25(20)27-22-13-11-18(16-24(22)34-3)29-35(4,32)33/h6-13,15-16,29H,5,14H2,1-4H3,(H,26,27)/f/h27H
InChI_3D	1S/C25H28N6O3S/c1-5-14-31(2)30-28-17-10-12-20-23(15-17)26-21-9-7-6-8-19(21)25(20)27-22-13-11-18(16-24(22)34-3)29-35(4,32)33/h6-13,15-16,29H,5,14H2,1-4H3,(H,26,27)/b30-28+
AuxInfo	1/1/N:20,21,22,23,24,1,2,3,5,6,7,4,8,25,9,10,15,16,11,12,13,17,14,19,18,26,29,27,30,28,31,32,33,34,35/E:(32,33)/F:m/E:m/CRV:35.6/rA:63nCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d4;;d7;;;d3;s4;d5s11;s9s12;s6d9;s7d10;s8;s11d12;s10d17;;;;;s20;s24;s13d14;s15;w27;s17s18;s16;s21s25s28;;;s19s22;s23s30d32d33;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s25;s25;s29;s30;/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;7.8102,-4.508,0;8.6799,-1.0089,0;2.372,4.1414,0;7.3685,7.0076,0;7.8113,-3.508,0;7.8123,-2.508,0;2.6038,-1.5046,0;6.0813,-1.5062,0;6.9478,-1.0071,0;2.5965,2.2567,0;7.3651,5.0076,0;7.8134,-1.508,0;8.3668,6.0059,0;6.3668,6.0093,0;3.2382,4.6411,0;7.3668,6.0076,0;-.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;7.3102,-4.5075,0;8.3102,-4.5085,0;7.8097,-5.008,0;8.4303,-.5756,0;8.9295,-1.4422,0;9.1132,-.7593,0;2.6219,3.7083,0;2.1221,4.5744,0;1.9389,3.8915,0;6.8685,7.0085,0;7.8685,7.0067,0;7.3694,7.5076,0;7.3113,-3.5075,0;8.3113,-3.5085,0;7.3123,-2.5075,0;8.3123,-2.5085,0;2.1628,2.5055,0;7.7977,4.7568,0;
Duplicates	CHEMBL107315;CHEMBL3252100_m2
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107250-0000107499/CHEMBL107315.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107250-0000107499/CHEMBL107315.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107250-0000107499/CHEMBL107315.sdf