CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL107897_p0_t0 (8452)

Formula C₂₇H₃₁N₅O₄S

MW 521.63

InChIKey QLVMJVZMVHGTKM-PKRZOPRNNA-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 9

Chiral_Centers 0

ONatoms 9

HB_Donor 3

HB_Acceptor 5

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 9

Lipinski_Violations 1

XLogP3 0

XLogP 3.54

logP 8.4225

PSA 155.15

MR 150.66

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 7.01521

PM7_Total_Energy_ev -6019.91698

PM7_Electronic_Energy_ev -54545.92431

PM7_Dipole_Debye 4.74747

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.682

PM7_LUMO_Energy_ev -2.382

PM7_COSMO_Area_square_ang 539.86

PM7_COSMO_Volue_cubic_ang 611.32

PM7_Electron_Affinity_ev 2.382

PM7_Ionization_Energy_ev 8.682

PM7_Energy_Gap_ev 6.3

PM7_Global_Hardness_ev 3.15

PM7_Global_Softness_ev 0.31746031746031744

PM7_Chemical_Potential_ev -5.532

PM7_Electronigativity_ev 5.532

PM7_Back_Donation_Energy_ev -0.7875

PM7_Electrophilicity_ev 4.857622857142857

OPENEYE_Name 8-amino-~{N}-[4-[(3-nitroacridin-9-yl)amino]phenyl]octane-1-sulfonamide

SMILES c1ccc2c(c1)c(c3ccc(cc3n2)[N+](=O)[O-])Nc4ccc(cc4)NS(=O)(=O)CCCCCCCCN

Canonical_SMILES NCCCCCCCCS(=O)(=O)Nc1ccc(cc1)Nc1c2ccccc2nc2c1ccc(c2)[N](=O)O

InChI 1/C27H31N5O4S/c28-17-7-3-1-2-4-8-18-37(35,36)31-21-13-11-20(12-14-21)29-27-23-9-5-6-10-25(23)30-26-19-22(32(33)34)15-16-24(26)27/h5-6,9-16,19,31H,1-4,7-8,17-18,28H2,(H,29,30)/f/h29H

InChI_3D 1S/C27H32N5O4S/c28-17-7-3-1-2-4-8-18-37(35,36)31-21-13-11-20(12-14-21)29-27-23-9-5-6-10-25(23)30-26-19-22(32(33)34)15-16-24(26)27/h5-6,9-16,19,31H,1-4,7-8,17-18,28H2,(H,29,30)(H,33,34)

AuxInfo 1/1/N:20,21,22,23,1,2,24,25,3,5,6,7,8,9,10,4,26,27,11,16,17,19,12,13,14,15,18,29,30,28,31,32,33,34,35,36,37/E:(11,12)(13,14)(33,34)(35,36)/F:m/E:m/CRV:32.5,37.6/rA:68nCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNN+O-OOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;;;d6;s7;d4;;d3;s4;d5s12;s11s13;s6d7;s8d9;s12d13;s10d11;;s20;s20;s21;s22;s23;s24;s25;s14d15;s26;s16s18;s17;s19;s32;d32;;;s27s31d35d36;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s29;s29;s30;s31;/rC:;0,-1.0057,0;.8679,.5079,0;4.3415,.5094,0;.8679,-1.5033,0;4.9757,2.6355,0;4.1042,4.1358,0;5.8448,3.1404,0;4.9733,4.6407,0;5.2154,.0028,0;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;2.6012,.5067,0;5.2158,-1.0053,0;12.5654,2.0385,0;11.6981,2.5362,0;13.4328,1.5408,0;10.8307,3.0339,0;14.3002,1.0432,0;9.9634,3.5316,0;15.1675,.5455,0;9.096,4.0293,0;2.6038,-1.5046,0;16.0349,.0478,0;2.5965,2.2567,0;7.3613,5.0246,0;6.0813,-1.5062,0;6.9478,-1.0071,0;6.0803,-2.5062,0;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;4.9763,2.1355,0;3.6701,4.384,0;6.2778,2.8903,0;4.9705,5.1407,0;5.6486,.2525,0;4.3417,-2.0068,0;12.3166,1.6049,0;12.8143,2.4722,0;11.9469,2.9699,0;11.4492,2.1025,0;13.184,1.1072,0;13.6816,1.9745,0;11.0796,3.4676,0;10.5819,2.6002,0;14.0513,.6095,0;14.549,1.4768,0;10.2122,3.9653,0;9.7145,3.0979,0;14.9187,.1118,0;15.4164,.9792,0;9.3449,4.4629,0;8.8472,3.5956,0;16.0362,-.4522,0;16.4672,.2989,0;2.1628,2.5055,0;7.36,5.5246,0;

Duplicates CHEMBL107897_p0_t0;CHEMBL3273950_m2_p0_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107750-0000107999/CHEMBL107897_p0_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107750-0000107999/CHEMBL107897_p0_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107750-0000107999/CHEMBL107897_p0_t0.sdf

Formula	C₂₇H₃₁N₅O₄S
MW	521.63
InChIKey	QLVMJVZMVHGTKM-PKRZOPRNNA-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	9
Chiral_Centers	0
ONatoms	9
HB_Donor	3
HB_Acceptor	5
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	9
Lipinski_Violations	1
XLogP3	0
XLogP	3.54
logP	8.4225
PSA	155.15
MR	150.66
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	7.01521
PM7_Total_Energy_ev	-6019.91698
PM7_Electronic_Energy_ev	-54545.92431
PM7_Dipole_Debye	4.74747
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.682
PM7_LUMO_Energy_ev	-2.382
PM7_COSMO_Area_square_ang	539.86
PM7_COSMO_Volue_cubic_ang	611.32
PM7_Electron_Affinity_ev	2.382
PM7_Ionization_Energy_ev	8.682
PM7_Energy_Gap_ev	6.3
PM7_Global_Hardness_ev	3.15
PM7_Global_Softness_ev	0.31746031746031744
PM7_Chemical_Potential_ev	-5.532
PM7_Electronigativity_ev	5.532
PM7_Back_Donation_Energy_ev	-0.7875
PM7_Electrophilicity_ev	4.857622857142857
OPENEYE_Name	8-amino-~{N}-[4-[(3-nitroacridin-9-yl)amino]phenyl]octane-1-sulfonamide
SMILES	c1ccc2c(c1)c(c3ccc(cc3n2)[N+](=O)[O-])Nc4ccc(cc4)NS(=O)(=O)CCCCCCCCN
Canonical_SMILES	NCCCCCCCCS(=O)(=O)Nc1ccc(cc1)Nc1c2ccccc2nc2c1ccc(c2)[N](=O)O
InChI	1/C27H31N5O4S/c28-17-7-3-1-2-4-8-18-37(35,36)31-21-13-11-20(12-14-21)29-27-23-9-5-6-10-25(23)30-26-19-22(32(33)34)15-16-24(26)27/h5-6,9-16,19,31H,1-4,7-8,17-18,28H2,(H,29,30)/f/h29H
InChI_3D	1S/C27H32N5O4S/c28-17-7-3-1-2-4-8-18-37(35,36)31-21-13-11-20(12-14-21)29-27-23-9-5-6-10-25(23)30-26-19-22(32(33)34)15-16-24(26)27/h5-6,9-16,19,31H,1-4,7-8,17-18,28H2,(H,29,30)(H,33,34)
AuxInfo	1/1/N:20,21,22,23,1,2,24,25,3,5,6,7,8,9,10,4,26,27,11,16,17,19,12,13,14,15,18,29,30,28,31,32,33,34,35,36,37/E:(11,12)(13,14)(33,34)(35,36)/F:m/E:m/CRV:32.5,37.6/rA:68nCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNN+O-OOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;;;d6;s7;d4;;d3;s4;d5s12;s11s13;s6d7;s8d9;s12d13;s10d11;;s20;s20;s21;s22;s23;s24;s25;s14d15;s26;s16s18;s17;s19;s32;d32;;;s27s31d35d36;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s29;s29;s30;s31;/rC:;0,-1.0057,0;.8679,.5079,0;4.3415,.5094,0;.8679,-1.5033,0;4.9757,2.6355,0;4.1042,4.1358,0;5.8448,3.1404,0;4.9733,4.6407,0;5.2154,.0028,0;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;2.6012,.5067,0;5.2158,-1.0053,0;12.5654,2.0385,0;11.6981,2.5362,0;13.4328,1.5408,0;10.8307,3.0339,0;14.3002,1.0432,0;9.9634,3.5316,0;15.1675,.5455,0;9.096,4.0293,0;2.6038,-1.5046,0;16.0349,.0478,0;2.5965,2.2567,0;7.3613,5.0246,0;6.0813,-1.5062,0;6.9478,-1.0071,0;6.0803,-2.5062,0;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;4.9763,2.1355,0;3.6701,4.384,0;6.2778,2.8903,0;4.9705,5.1407,0;5.6486,.2525,0;4.3417,-2.0068,0;12.3166,1.6049,0;12.8143,2.4722,0;11.9469,2.9699,0;11.4492,2.1025,0;13.184,1.1072,0;13.6816,1.9745,0;11.0796,3.4676,0;10.5819,2.6002,0;14.0513,.6095,0;14.549,1.4768,0;10.2122,3.9653,0;9.7145,3.0979,0;14.9187,.1118,0;15.4164,.9792,0;9.3449,4.4629,0;8.8472,3.5956,0;16.0362,-.4522,0;16.4672,.2989,0;2.1628,2.5055,0;7.36,5.5246,0;
Duplicates	CHEMBL107897_p0_t0;CHEMBL3273950_m2_p0_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107750-0000107999/CHEMBL107897_p0_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107750-0000107999/CHEMBL107897_p0_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107750-0000107999/CHEMBL107897_p0_t0.sdf