CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL107897_p0_t1 (8453)

Formula C₂₇H₃₂N₅O₄S

MW 522.64

InChIKey QLVMJVZMVHGTKM-GXAXBUOSNA-O

Entry_Date 2023-09-01

Net_Charge 1

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 5

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 9

Lipinski_Violations 2

XLogP3 0

XLogP 5.15

logP 7.114

PSA 152.93

MR 153.499

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 136.16986

PM7_Total_Energy_ev -6027.32547

PM7_Electronic_Energy_ev -59326.23018

PM7_Dipole_Debye 24.11742

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.487

PM7_LUMO_Energy_ev -4.555

PM7_COSMO_Area_square_ang 486.78

PM7_COSMO_Volue_cubic_ang 632.84

PM7_Electron_Affinity_ev 4.555

PM7_Ionization_Energy_ev 10.487

PM7_Energy_Gap_ev 5.932

PM7_Global_Hardness_ev 2.966

PM7_Global_Softness_ev 0.33715441672285906

PM7_Chemical_Potential_ev -7.521

PM7_Electronigativity_ev 7.521

PM7_Back_Donation_Energy_ev -0.7415

PM7_Electrophilicity_ev 9.535644133513149

OPENEYE_Name 8-[[4-[(3-nitroacridin-9-yl)amino]phenyl]sulfamoyl]octylammonium

SMILES c1ccc2c(c1)c(c3ccc(cc3n2)N(=O)=O)Nc4ccc(cc4)NS(=O)(=O)CCCCCCCC[NH3+]

Canonical_SMILES [NH3+]CCCCCCCCS(=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)/p+1/fC27H32N5O4S/h28-29H/q+1

InChI_3D 1S/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)/p+1

AuxInfo 1/1/N:20,21,22,23,1,2,24,25,3,5,7,8,9,10,6,4,26,27,11,16,17,18,12,13,14,15,19,32,29,28,30,31,33,34,35,36,37/E:(11,12)(13,14)(33,34)(35,36)/F:m/E:m/CRV:32.5,37.6/rA:69nCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNN+OOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d4;;;d7;s8;;d3;s4;d5s12;s11s13;s7d8;s9d10;s6d11;s12d13;;s20;s20;s21;s22;s23;s24;s25;s14d15;s16s19;s17;s18;s26;d31;d31;;;s27s30d35d36;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;s30;s32;s32;s32;/rC:;0,-1.0057,0;.8679,.5079,0;4.3415,.5094,0;.8679,-1.5033,0;5.2154,.0028,0;4.9757,2.6355,0;4.1042,4.1358,0;5.8448,3.1404,0;4.9733,4.6407,0;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;5.2158,-1.0053,0;2.6012,.5067,0;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;2.5965,2.2567,0;7.3613,5.0246,0;6.0813,-1.5062,0;16.0349,.0478,0;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;5.6486,.2525,0;4.9763,2.1355,0;3.6701,4.384,0;6.2778,2.8903,0;4.9705,5.1407,0;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;2.1628,2.5055,0;7.36,5.5246,0;15.786,-.3859,0;16.2837,.4815,0;16.4686,-.201,0;

Duplicates CHEMBL107897_p0_t1;CHEMBL107897_p7_t0;CHEMBL107897_p7_t1;CHEMBL3273950_m2_p0_t1;CHEMBL3273950_m2_p7_t0;CHEMBL3273950_m2_p7_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107750-0000107999/CHEMBL107897_p0_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107750-0000107999/CHEMBL107897_p0_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107750-0000107999/CHEMBL107897_p0_t1.sdf

Formula	C₂₇H₃₂N₅O₄S
MW	522.64
InChIKey	QLVMJVZMVHGTKM-GXAXBUOSNA-O
Entry_Date	2023-09-01
Net_Charge	1
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	5
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	9
Lipinski_Violations	2
XLogP3	0
XLogP	5.15
logP	7.114
PSA	152.93
MR	153.499
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	136.16986
PM7_Total_Energy_ev	-6027.32547
PM7_Electronic_Energy_ev	-59326.23018
PM7_Dipole_Debye	24.11742
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.487
PM7_LUMO_Energy_ev	-4.555
PM7_COSMO_Area_square_ang	486.78
PM7_COSMO_Volue_cubic_ang	632.84
PM7_Electron_Affinity_ev	4.555
PM7_Ionization_Energy_ev	10.487
PM7_Energy_Gap_ev	5.932
PM7_Global_Hardness_ev	2.966
PM7_Global_Softness_ev	0.33715441672285906
PM7_Chemical_Potential_ev	-7.521
PM7_Electronigativity_ev	7.521
PM7_Back_Donation_Energy_ev	-0.7415
PM7_Electrophilicity_ev	9.535644133513149
OPENEYE_Name	8-[[4-[(3-nitroacridin-9-yl)amino]phenyl]sulfamoyl]octylammonium
SMILES	c1ccc2c(c1)c(c3ccc(cc3n2)N(=O)=O)Nc4ccc(cc4)NS(=O)(=O)CCCCCCCC[NH3+]
Canonical_SMILES	[NH3+]CCCCCCCCS(=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)/p+1/fC27H32N5O4S/h28-29H/q+1
InChI_3D	1S/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)/p+1
AuxInfo	1/1/N:20,21,22,23,1,2,24,25,3,5,7,8,9,10,6,4,26,27,11,16,17,18,12,13,14,15,19,32,29,28,30,31,33,34,35,36,37/E:(11,12)(13,14)(33,34)(35,36)/F:m/E:m/CRV:32.5,37.6/rA:69nCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNN+OOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d4;;;d7;s8;;d3;s4;d5s12;s11s13;s7d8;s9d10;s6d11;s12d13;;s20;s20;s21;s22;s23;s24;s25;s14d15;s16s19;s17;s18;s26;d31;d31;;;s27s30d35d36;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;s30;s32;s32;s32;/rC:;0,-1.0057,0;.8679,.5079,0;4.3415,.5094,0;.8679,-1.5033,0;5.2154,.0028,0;4.9757,2.6355,0;4.1042,4.1358,0;5.8448,3.1404,0;4.9733,4.6407,0;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;5.2158,-1.0053,0;2.6012,.5067,0;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;2.5965,2.2567,0;7.3613,5.0246,0;6.0813,-1.5062,0;16.0349,.0478,0;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;5.6486,.2525,0;4.9763,2.1355,0;3.6701,4.384,0;6.2778,2.8903,0;4.9705,5.1407,0;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;2.1628,2.5055,0;7.36,5.5246,0;15.786,-.3859,0;16.2837,.4815,0;16.4686,-.201,0;
Duplicates	CHEMBL107897_p0_t1;CHEMBL107897_p7_t0;CHEMBL107897_p7_t1;CHEMBL3273950_m2_p0_t1;CHEMBL3273950_m2_p7_t0;CHEMBL3273950_m2_p7_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107750-0000107999/CHEMBL107897_p0_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107750-0000107999/CHEMBL107897_p0_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107750-0000107999/CHEMBL107897_p0_t1.sdf