CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL106148_p0_t1 (6455)

Formula C₂₃H₂₄N₅O₄S

MW 466.53

InChIKey PZZPYVLVIGPZFU-CXHXLQPPNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 57

Number_Heavy_Atoms 33

Number_Rings 4

Number_Bonds 60

Rotat_Bonds 8

Unbranched_Chain 5

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 0

XLogP3 0

XLogP 3.17

logP 5.5536

PSA 152.93

MR 134.271

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 160.95416

PM7_Total_Energy_ev -5427.31973

PM7_Electronic_Energy_ev -49183.18188

PM7_Dipole_Debye 14.02629

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.741

PM7_LUMO_Energy_ev -4.54

PM7_COSMO_Area_square_ang 425.52

PM7_COSMO_Volue_cubic_ang 532.77

PM7_Electron_Affinity_ev 4.54

PM7_Ionization_Energy_ev 10.741

PM7_Energy_Gap_ev 6.201

PM7_Global_Hardness_ev 3.1005

PM7_Global_Softness_ev 0.32252862441541685

PM7_Chemical_Potential_ev -7.6405

PM7_Electronigativity_ev 7.6405

PM7_Back_Donation_Energy_ev -0.775125

PM7_Electrophilicity_ev 9.414165497500402

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

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

Canonical_SMILES [NH3+]CCCCS(=O)(=O)Nc1ccc(cc1)Nc1c2ccccc2nc2c1ccc(c2)N(=O)=O

InChI 1/C23H23N5O4S/c24-13-3-4-14-33(31,32)27-17-9-7-16(8-10-17)25-23-19-5-1-2-6-21(19)26-22-15-18(28(29)30)11-12-20(22)23/h1-2,5-12,15,27H,3-4,13-14,24H2,(H,25,26)/p+1/fC23H24N5O4S/h24-25H/q+1

InChI_3D 1S/C23H23N5O4S/c24-13-3-4-14-33(31,32)27-17-9-7-16(8-10-17)25-23-19-5-1-2-6-21(19)26-22-15-18(28(29)30)11-12-20(22)23/h1-2,5-12,15,27H,3-4,13-14,24H2,(H,25,26)/p+1

AuxInfo 1/1/N:1,2,20,21,3,5,7,8,9,10,6,4,22,23,11,16,17,18,12,13,14,15,19,28,25,24,26,27,29,30,31,32,33/E:(7,8)(9,10)(29,30)(31,32)/F:m/E:m/CRV:28.5,33.6/rA:57nCCCCCCCCCCCCCCCCCCCCCCCNNNNN+OOOOSHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d4;;;d7;s8;;d3;s4;d5s12;s11s13;s7d8;s9d10;s6d11;s12d13;;s20;s20;s21;s14d15;s16s19;s17;s18;s22;d27;d27;;;s23s26d31d32;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s20;s20;s21;s21;s22;s22;s23;s23;s25;s26;s28;s28;s28;/rC:;0,-1.0057,0;.8679,.5079,0;4.3415,.5094,0;.8679,-1.5033,0;5.2154,.0028,0;4.9777,1.8855,0;4.1062,3.3858,0;5.8468,2.3905,0;4.9753,3.8907,0;4.3422,-1.5068,0;1.7358,0,0;3.4735,.0022,0;1.7371,-1.0057,0;3.4738,-1.0059,0;4.1117,2.3857,0;5.8501,3.3956,0;5.2158,-1.0053,0;2.6012,.5067,0;10.8327,2.2839,0;9.9654,2.7816,0;11.7001,1.7862,0;9.098,3.2793,0;2.6038,-1.5046,0;2.5985,1.5067,0;7.3633,4.2746,0;6.0813,-1.5062,0;12.5674,1.2885,0;6.9478,-1.0071,0;6.0803,-2.5062,0;8.7283,4.6443,0;7.733,2.9096,0;8.2307,3.777,0;-.4337,.2487,0;-.4326,-1.2564,0;.8679,1.0079,0;4.3406,1.0094,0;.8677,-2.0033,0;5.6486,.2525,0;4.9783,1.3855,0;3.6721,3.634,0;6.2798,2.1403,0;4.9725,4.3907,0;4.3417,-2.0068,0;10.5839,1.8502,0;11.0816,2.7176,0;10.2142,3.2153,0;9.7165,2.3479,0;11.4512,1.3525,0;11.9489,2.2199,0;9.3469,3.7129,0;8.8492,2.8456,0;2.1648,1.7555,0;7.362,4.7746,0;12.3186,.8549,0;12.8163,1.7222,0;13.0011,1.0397,0;

Duplicates CHEMBL106148_p0_t1;CHEMBL106148_p7_t0;CHEMBL106148_p7_t1;CHEMBL3273946_m2_p0_t1;CHEMBL3273946_m2_p7_t0;CHEMBL3273946_m2_p7_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106000-0000106249/CHEMBL106148_p0_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106000-0000106249/CHEMBL106148_p0_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106000-0000106249/CHEMBL106148_p0_t1.sdf

Formula	C₂₃H₂₄N₅O₄S
MW	466.53
InChIKey	PZZPYVLVIGPZFU-CXHXLQPPNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	57
Number_Heavy_Atoms	33
Number_Rings	4
Number_Bonds	60
Rotat_Bonds	8
Unbranched_Chain	5
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	0
XLogP3	0
XLogP	3.17
logP	5.5536
PSA	152.93
MR	134.271
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	160.95416
PM7_Total_Energy_ev	-5427.31973
PM7_Electronic_Energy_ev	-49183.18188
PM7_Dipole_Debye	14.02629
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.741
PM7_LUMO_Energy_ev	-4.54
PM7_COSMO_Area_square_ang	425.52
PM7_COSMO_Volue_cubic_ang	532.77
PM7_Electron_Affinity_ev	4.54
PM7_Ionization_Energy_ev	10.741
PM7_Energy_Gap_ev	6.201
PM7_Global_Hardness_ev	3.1005
PM7_Global_Softness_ev	0.32252862441541685
PM7_Chemical_Potential_ev	-7.6405
PM7_Electronigativity_ev	7.6405
PM7_Back_Donation_Energy_ev	-0.775125
PM7_Electrophilicity_ev	9.414165497500402
OPENEYE_Name	4-[[4-[(3-nitroacridin-9-yl)amino]phenyl]sulfamoyl]butylammonium
SMILES	c1ccc2c(c1)c(c3ccc(cc3n2)N(=O)=O)Nc4ccc(cc4)NS(=O)(=O)CCCC[NH3+]
Canonical_SMILES	[NH3+]CCCCS(=O)(=O)Nc1ccc(cc1)Nc1c2ccccc2nc2c1ccc(c2)N(=O)=O
InChI	1/C23H23N5O4S/c24-13-3-4-14-33(31,32)27-17-9-7-16(8-10-17)25-23-19-5-1-2-6-21(19)26-22-15-18(28(29)30)11-12-20(22)23/h1-2,5-12,15,27H,3-4,13-14,24H2,(H,25,26)/p+1/fC23H24N5O4S/h24-25H/q+1
InChI_3D	1S/C23H23N5O4S/c24-13-3-4-14-33(31,32)27-17-9-7-16(8-10-17)25-23-19-5-1-2-6-21(19)26-22-15-18(28(29)30)11-12-20(22)23/h1-2,5-12,15,27H,3-4,13-14,24H2,(H,25,26)/p+1
AuxInfo	1/1/N:1,2,20,21,3,5,7,8,9,10,6,4,22,23,11,16,17,18,12,13,14,15,19,28,25,24,26,27,29,30,31,32,33/E:(7,8)(9,10)(29,30)(31,32)/F:m/E:m/CRV:28.5,33.6/rA:57nCCCCCCCCCCCCCCCCCCCCCCCNNNNN+OOOOSHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d4;;;d7;s8;;d3;s4;d5s12;s11s13;s7d8;s9d10;s6d11;s12d13;;s20;s20;s21;s14d15;s16s19;s17;s18;s22;d27;d27;;;s23s26d31d32;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s20;s20;s21;s21;s22;s22;s23;s23;s25;s26;s28;s28;s28;/rC:;0,-1.0057,0;.8679,.5079,0;4.3415,.5094,0;.8679,-1.5033,0;5.2154,.0028,0;4.9777,1.8855,0;4.1062,3.3858,0;5.8468,2.3905,0;4.9753,3.8907,0;4.3422,-1.5068,0;1.7358,0,0;3.4735,.0022,0;1.7371,-1.0057,0;3.4738,-1.0059,0;4.1117,2.3857,0;5.8501,3.3956,0;5.2158,-1.0053,0;2.6012,.5067,0;10.8327,2.2839,0;9.9654,2.7816,0;11.7001,1.7862,0;9.098,3.2793,0;2.6038,-1.5046,0;2.5985,1.5067,0;7.3633,4.2746,0;6.0813,-1.5062,0;12.5674,1.2885,0;6.9478,-1.0071,0;6.0803,-2.5062,0;8.7283,4.6443,0;7.733,2.9096,0;8.2307,3.777,0;-.4337,.2487,0;-.4326,-1.2564,0;.8679,1.0079,0;4.3406,1.0094,0;.8677,-2.0033,0;5.6486,.2525,0;4.9783,1.3855,0;3.6721,3.634,0;6.2798,2.1403,0;4.9725,4.3907,0;4.3417,-2.0068,0;10.5839,1.8502,0;11.0816,2.7176,0;10.2142,3.2153,0;9.7165,2.3479,0;11.4512,1.3525,0;11.9489,2.2199,0;9.3469,3.7129,0;8.8492,2.8456,0;2.1648,1.7555,0;7.362,4.7746,0;12.3186,.8549,0;12.8163,1.7222,0;13.0011,1.0397,0;
Duplicates	CHEMBL106148_p0_t1;CHEMBL106148_p7_t0;CHEMBL106148_p7_t1;CHEMBL3273946_m2_p0_t1;CHEMBL3273946_m2_p7_t0;CHEMBL3273946_m2_p7_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106000-0000106249/CHEMBL106148_p0_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106000-0000106249/CHEMBL106148_p0_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106000-0000106249/CHEMBL106148_p0_t1.sdf