CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL104663_s0_p0_t1 (4844)

Formula C₂₃H₂₄N₇O₄S

MW 494.55

InChIKey ZBXXIEYBGSMVKQ-BRAUDCFCNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 59

Number_Heavy_Atoms 35

Number_Rings 4

Number_Bonds 62

Rotat_Bonds 9

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 11

HB_Donor 4

HB_Acceptor 5

OpenEye_HB_Donors 7

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 11

Lipinski_Violations 1

XLogP3 0

XLogP 1.58

logP 6.8098

PSA 189.36

MR 140.368

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 161.05346

PM7_Total_Energy_ev -5800.2932

PM7_Electronic_Energy_ev -54269.05794

PM7_Dipole_Debye 9.46304

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.731

PM7_LUMO_Energy_ev -4.328

PM7_COSMO_Area_square_ang 437.21

PM7_COSMO_Volue_cubic_ang 562.62

PM7_Electron_Affinity_ev 4.328

PM7_Ionization_Energy_ev 10.731

PM7_Energy_Gap_ev 6.403

PM7_Global_Hardness_ev 3.2015

PM7_Global_Softness_ev 0.31235358425737936

PM7_Chemical_Potential_ev -7.5295

PM7_Electronigativity_ev 7.5295

PM7_Back_Donation_Energy_ev -0.800375

PM7_Electrophilicity_ev 8.85418870060909

OPENEYE_Name [amino-[3-[[4-[(3-nitroacridin-9-yl)amino]phenyl]sulfamoyl]propylamino]methylene]ammonium

SMILES c1ccc2c(c1)c(c3ccc(cc3n2)N(=O)=O)Nc4ccc(cc4)NS(=O)(=O)CCCNC(=[NH2+])N

Canonical_SMILES NC(=[NH2])NCCCS(=O)(=O)Nc1ccc(cc1)Nc1c2ccccc2nc2c1ccc(c2)N(=O)=O

InChI 1/C23H23N7O4S/c24-23(25)26-12-3-13-35(33,34)29-16-8-6-15(7-9-16)27-22-18-4-1-2-5-20(18)28-21-14-17(30(31)32)10-11-19(21)22/h1-2,4-11,14,29H,3,12-13H2,(H,27,28)(H4,24,25,26)/p+1/fC23H24N7O4S/h26-27H,24-25H2/q+1

InChI_3D 1S/C23H24N7O4S/c24-23(25)26-12-3-13-35(33,34)29-16-8-6-15(7-9-16)27-22-18-4-1-2-5-20(18)28-21-14-17(30(31)32)10-11-19(21)22/h1-2,4-11,14,26,29H,3,12-13,24-25H2,(H,27,28)

AuxInfo 1/1/N:1,2,21,3,5,7,8,9,10,6,4,22,23,11,16,17,18,12,13,14,15,19,20,25,30,28,26,24,27,29,31,32,33,34,35/E:(6,7)(8,9)(24,25)(31,32)(33,34)/F:m/E:m/CRV:30.5,35.6/rA:59nCCCCCCCCCCCCCCCCCCCCCCCNNNNNNN+OOOOSHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d4;;;d7;s8;;d3;s4;d5s12;s11s13;s7d8;s9d10;s6d11;s12d13;;;s21;s21;s14d15;s20;s16s19;s17;s20s22;s18;d20;d29;d29;;;s23s27d33d34;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s21;s21;s22;s22;s23;s23;s25;s25;s26;s27;s28;s30;s30;/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;11.7008,1.5362,0;9.9634,3.5316,0;10.8307,3.0339,0;9.096,4.0293,0;2.6038,-1.5046,0;12.5681,1.0385,0;2.5965,2.2567,0;7.3613,5.0246,0;11.6981,2.5362,0;6.0813,-1.5062,0;10.8361,1.0339,0;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;10.2122,3.9653,0;9.7145,3.0979,0;10.5819,2.6002,0;11.0796,3.4676,0;9.3449,4.4629,0;8.8472,3.5956,0;12.5694,.5385,0;13.0005,1.2897,0;2.1628,2.5055,0;7.36,5.5246,0;12.1304,2.7874,0;10.4024,1.2827,0;10.8374,.5339,0;

Duplicates CHEMBL104663_s0_p0_t1;CHEMBL104663_s0_p7_t0;CHEMBL104663_s0_p7_t1;CHEMBL1972067_m1_s0_p0_t1;CHEMBL1972067_m1_s0_p7_t0;CHEMBL1972067_m1_s0_p7_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104500-0000104749/CHEMBL104663_s0_p0_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104500-0000104749/CHEMBL104663_s0_p0_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104500-0000104749/CHEMBL104663_s0_p0_t1.sdf

Formula	C₂₃H₂₄N₇O₄S
MW	494.55
InChIKey	ZBXXIEYBGSMVKQ-BRAUDCFCNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	59
Number_Heavy_Atoms	35
Number_Rings	4
Number_Bonds	62
Rotat_Bonds	9
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	11
HB_Donor	4
HB_Acceptor	5
OpenEye_HB_Donors	7
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	11
Lipinski_Violations	1
XLogP3	0
XLogP	1.58
logP	6.8098
PSA	189.36
MR	140.368
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	161.05346
PM7_Total_Energy_ev	-5800.2932
PM7_Electronic_Energy_ev	-54269.05794
PM7_Dipole_Debye	9.46304
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.731
PM7_LUMO_Energy_ev	-4.328
PM7_COSMO_Area_square_ang	437.21
PM7_COSMO_Volue_cubic_ang	562.62
PM7_Electron_Affinity_ev	4.328
PM7_Ionization_Energy_ev	10.731
PM7_Energy_Gap_ev	6.403
PM7_Global_Hardness_ev	3.2015
PM7_Global_Softness_ev	0.31235358425737936
PM7_Chemical_Potential_ev	-7.5295
PM7_Electronigativity_ev	7.5295
PM7_Back_Donation_Energy_ev	-0.800375
PM7_Electrophilicity_ev	8.85418870060909
OPENEYE_Name	[amino-[3-[[4-[(3-nitroacridin-9-yl)amino]phenyl]sulfamoyl]propylamino]methylene]ammonium
SMILES	c1ccc2c(c1)c(c3ccc(cc3n2)N(=O)=O)Nc4ccc(cc4)NS(=O)(=O)CCCNC(=[NH2+])N
Canonical_SMILES	NC(=[NH2])NCCCS(=O)(=O)Nc1ccc(cc1)Nc1c2ccccc2nc2c1ccc(c2)N(=O)=O
InChI	1/C23H23N7O4S/c24-23(25)26-12-3-13-35(33,34)29-16-8-6-15(7-9-16)27-22-18-4-1-2-5-20(18)28-21-14-17(30(31)32)10-11-19(21)22/h1-2,4-11,14,29H,3,12-13H2,(H,27,28)(H4,24,25,26)/p+1/fC23H24N7O4S/h26-27H,24-25H2/q+1
InChI_3D	1S/C23H24N7O4S/c24-23(25)26-12-3-13-35(33,34)29-16-8-6-15(7-9-16)27-22-18-4-1-2-5-20(18)28-21-14-17(30(31)32)10-11-19(21)22/h1-2,4-11,14,26,29H,3,12-13,24-25H2,(H,27,28)
AuxInfo	1/1/N:1,2,21,3,5,7,8,9,10,6,4,22,23,11,16,17,18,12,13,14,15,19,20,25,30,28,26,24,27,29,31,32,33,34,35/E:(6,7)(8,9)(24,25)(31,32)(33,34)/F:m/E:m/CRV:30.5,35.6/rA:59nCCCCCCCCCCCCCCCCCCCCCCCNNNNNNN+OOOOSHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d4;;;d7;s8;;d3;s4;d5s12;s11s13;s7d8;s9d10;s6d11;s12d13;;;s21;s21;s14d15;s20;s16s19;s17;s20s22;s18;d20;d29;d29;;;s23s27d33d34;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s21;s21;s22;s22;s23;s23;s25;s25;s26;s27;s28;s30;s30;/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;11.7008,1.5362,0;9.9634,3.5316,0;10.8307,3.0339,0;9.096,4.0293,0;2.6038,-1.5046,0;12.5681,1.0385,0;2.5965,2.2567,0;7.3613,5.0246,0;11.6981,2.5362,0;6.0813,-1.5062,0;10.8361,1.0339,0;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;10.2122,3.9653,0;9.7145,3.0979,0;10.5819,2.6002,0;11.0796,3.4676,0;9.3449,4.4629,0;8.8472,3.5956,0;12.5694,.5385,0;13.0005,1.2897,0;2.1628,2.5055,0;7.36,5.5246,0;12.1304,2.7874,0;10.4024,1.2827,0;10.8374,.5339,0;
Duplicates	CHEMBL104663_s0_p0_t1;CHEMBL104663_s0_p7_t0;CHEMBL104663_s0_p7_t1;CHEMBL1972067_m1_s0_p0_t1;CHEMBL1972067_m1_s0_p7_t0;CHEMBL1972067_m1_s0_p7_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104500-0000104749/CHEMBL104663_s0_p0_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104500-0000104749/CHEMBL104663_s0_p0_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104500-0000104749/CHEMBL104663_s0_p0_t1.sdf