CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL107408_s0_p0 (7902)

Formula C₂₅H₂₉N₆O₂S

MW 477.6

InChIKey NMPYDQKGEVRZBX-JQKDPLBBNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 63

Number_Heavy_Atoms 34

Number_Rings 4

Number_Bonds 66

Rotat_Bonds 10

Unbranched_Chain 5

Chiral_Centers 0

ONatoms 8

HB_Donor 4

HB_Acceptor 2

OpenEye_HB_Donors 6

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 2.64

logP 5.9838

PSA 132.36

MR 141.186

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 192.46259

PM7_Total_Energy_ev -5338.56804

PM7_Electronic_Energy_ev -48210.01622

PM7_Dipole_Debye 23.32584

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.287

PM7_LUMO_Energy_ev -5.618

PM7_COSMO_Area_square_ang 489.15

PM7_COSMO_Volue_cubic_ang 565.36

PM7_Electron_Affinity_ev 5.618

PM7_Ionization_Energy_ev 10.287

PM7_Energy_Gap_ev 4.669

PM7_Global_Hardness_ev 2.3345

PM7_Global_Softness_ev 0.42835724994645535

PM7_Chemical_Potential_ev -7.9525

PM7_Electronigativity_ev 7.9525

PM7_Back_Donation_Energy_ev -0.583625

PM7_Electrophilicity_ev 13.545139483829514

OPENEYE_Name 1-[4-[[4-[(10-methylacridin-10-ium-9-yl)amino]phenyl]sulfamoyl]butyl]guanidine

SMILES c1ccc2c(c1)c(c3ccccc3[n+]2C)Nc4ccc(cc4)NS(=O)(=O)CCCCNC(=N)N

Canonical_SMILES NC(=N)NCCCCS(=O)(=O)Nc1ccc(cc1)Nc1c2ccccc2[n+](c2c1cccc2)C

InChI 1/C25H28N6O2S/c1-31-22-10-4-2-8-20(22)24(21-9-3-5-11-23(21)31)29-18-12-14-19(15-13-18)30-34(32,33)17-7-6-16-28-25(26)27/h2-5,8-15,30H,6-7,16-17H2,1H3,(H4,26,27,28)/p+1/fC25H29N6O2S/h26,28-29H,27H2/q+1

InChI_3D 1S/C25H28N6O2S/c1-31-22-10-4-2-8-20(22)24(21-9-3-5-11-23(21)31)29-18-12-14-19(15-13-18)30-34(32,33)17-7-6-16-28-25(26)27/h2-5,8-15,30H,6-7,16-17H2,1H3,(H4,26,27,28)/p+1

AuxInfo 1/5/N:21,1,2,3,4,22,23,5,6,7,8,9,10,11,12,24,25,17,18,13,14,15,16,19,20,26,28,31,29,30,27,32,33,34/E:(2,3)(4,5)(8,9)(10,11)(12,13)(14,15)(20,21)(22,23)(26,27)(32,33)/F:m/E:(2,3)(4,5)(8,9)(10,11)(12,13)(14,15)(20,21)(22,23)(32,33)/CRV:34.6/rA:63nCCCCCCCCCCCCCCCCCCCCCCCCCNN+NNNNOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1;d2;s3;d4;;;d9;s10;d5;s6;d7s13;s8s14;s9d10;s11d12;s13d14;;;;s22;s22;s23;w20;s15d16s21;s20;s17s19;s18;s20s24;;;s25s30d32d33;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s21;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s28;s28;s29;s30;s31;/rC:;5.2154,.0028,0;0,-1.0057,0;5.2158,-1.0053,0;.8679,.5079,0;4.3415,.5094,0;.8679,-1.5033,0;4.3422,-1.5068,0;4.9757,2.6355,0;4.1042,4.1358,0;5.8448,3.1404,0;4.9733,4.6407,0;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;12.5681,1.0385,0;2.6029,-2.5046,0;10.8307,3.0339,0;9.9634,3.5316,0;11.6981,2.5362,0;9.096,4.0293,0;11.7034,.5362,0;2.6038,-1.5046,0;13.4355,.5408,0;2.5965,2.2567,0;7.3613,5.0246,0;12.5654,2.0385,0;8.7263,5.3943,0;7.731,3.6596,0;8.2287,4.527,0;-.4337,.2487,0;5.6486,.2525,0;-.4326,-1.2564,0;5.6486,-1.2557,0;.8679,1.0079,0;4.3406,1.0094,0;.8677,-2.0033,0;4.3417,-2.0068,0;4.9763,2.1355,0;3.6701,4.384,0;6.2778,2.8903,0;4.9705,5.1407,0;3.1029,-2.5051,0;2.1029,-2.5041,0;2.6024,-3.0046,0;10.5819,2.6002,0;11.0796,3.4676,0;10.2122,3.9653,0;9.7145,3.0979,0;11.4492,2.1025,0;11.9469,2.9699,0;9.3449,4.4629,0;8.8472,3.5956,0;11.2697,.7851,0;13.4368,.0409,0;13.8678,.792,0;2.1628,2.5055,0;7.36,5.5246,0;12.9978,2.2897,0;

Duplicates CHEMBL107408_s0_p0;CHEMBL3273969_m2_s0_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107250-0000107499/CHEMBL107408_s0_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107250-0000107499/CHEMBL107408_s0_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107250-0000107499/CHEMBL107408_s0_p0.sdf

Formula	C₂₅H₂₉N₆O₂S
MW	477.6
InChIKey	NMPYDQKGEVRZBX-JQKDPLBBNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	63
Number_Heavy_Atoms	34
Number_Rings	4
Number_Bonds	66
Rotat_Bonds	10
Unbranched_Chain	5
Chiral_Centers	0
ONatoms	8
HB_Donor	4
HB_Acceptor	2
OpenEye_HB_Donors	6
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	2.64
logP	5.9838
PSA	132.36
MR	141.186
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	192.46259
PM7_Total_Energy_ev	-5338.56804
PM7_Electronic_Energy_ev	-48210.01622
PM7_Dipole_Debye	23.32584
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.287
PM7_LUMO_Energy_ev	-5.618
PM7_COSMO_Area_square_ang	489.15
PM7_COSMO_Volue_cubic_ang	565.36
PM7_Electron_Affinity_ev	5.618
PM7_Ionization_Energy_ev	10.287
PM7_Energy_Gap_ev	4.669
PM7_Global_Hardness_ev	2.3345
PM7_Global_Softness_ev	0.42835724994645535
PM7_Chemical_Potential_ev	-7.9525
PM7_Electronigativity_ev	7.9525
PM7_Back_Donation_Energy_ev	-0.583625
PM7_Electrophilicity_ev	13.545139483829514
OPENEYE_Name	1-[4-[[4-[(10-methylacridin-10-ium-9-yl)amino]phenyl]sulfamoyl]butyl]guanidine
SMILES	c1ccc2c(c1)c(c3ccccc3[n+]2C)Nc4ccc(cc4)NS(=O)(=O)CCCCNC(=N)N
Canonical_SMILES	NC(=N)NCCCCS(=O)(=O)Nc1ccc(cc1)Nc1c2ccccc2[n+](c2c1cccc2)C
InChI	1/C25H28N6O2S/c1-31-22-10-4-2-8-20(22)24(21-9-3-5-11-23(21)31)29-18-12-14-19(15-13-18)30-34(32,33)17-7-6-16-28-25(26)27/h2-5,8-15,30H,6-7,16-17H2,1H3,(H4,26,27,28)/p+1/fC25H29N6O2S/h26,28-29H,27H2/q+1
InChI_3D	1S/C25H28N6O2S/c1-31-22-10-4-2-8-20(22)24(21-9-3-5-11-23(21)31)29-18-12-14-19(15-13-18)30-34(32,33)17-7-6-16-28-25(26)27/h2-5,8-15,30H,6-7,16-17H2,1H3,(H4,26,27,28)/p+1
AuxInfo	1/5/N:21,1,2,3,4,22,23,5,6,7,8,9,10,11,12,24,25,17,18,13,14,15,16,19,20,26,28,31,29,30,27,32,33,34/E:(2,3)(4,5)(8,9)(10,11)(12,13)(14,15)(20,21)(22,23)(26,27)(32,33)/F:m/E:(2,3)(4,5)(8,9)(10,11)(12,13)(14,15)(20,21)(22,23)(32,33)/CRV:34.6/rA:63nCCCCCCCCCCCCCCCCCCCCCCCCCNN+NNNNOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1;d2;s3;d4;;;d9;s10;d5;s6;d7s13;s8s14;s9d10;s11d12;s13d14;;;;s22;s22;s23;w20;s15d16s21;s20;s17s19;s18;s20s24;;;s25s30d32d33;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s21;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s28;s28;s29;s30;s31;/rC:;5.2154,.0028,0;0,-1.0057,0;5.2158,-1.0053,0;.8679,.5079,0;4.3415,.5094,0;.8679,-1.5033,0;4.3422,-1.5068,0;4.9757,2.6355,0;4.1042,4.1358,0;5.8448,3.1404,0;4.9733,4.6407,0;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;12.5681,1.0385,0;2.6029,-2.5046,0;10.8307,3.0339,0;9.9634,3.5316,0;11.6981,2.5362,0;9.096,4.0293,0;11.7034,.5362,0;2.6038,-1.5046,0;13.4355,.5408,0;2.5965,2.2567,0;7.3613,5.0246,0;12.5654,2.0385,0;8.7263,5.3943,0;7.731,3.6596,0;8.2287,4.527,0;-.4337,.2487,0;5.6486,.2525,0;-.4326,-1.2564,0;5.6486,-1.2557,0;.8679,1.0079,0;4.3406,1.0094,0;.8677,-2.0033,0;4.3417,-2.0068,0;4.9763,2.1355,0;3.6701,4.384,0;6.2778,2.8903,0;4.9705,5.1407,0;3.1029,-2.5051,0;2.1029,-2.5041,0;2.6024,-3.0046,0;10.5819,2.6002,0;11.0796,3.4676,0;10.2122,3.9653,0;9.7145,3.0979,0;11.4492,2.1025,0;11.9469,2.9699,0;9.3449,4.4629,0;8.8472,3.5956,0;11.2697,.7851,0;13.4368,.0409,0;13.8678,.792,0;2.1628,2.5055,0;7.36,5.5246,0;12.9978,2.2897,0;
Duplicates	CHEMBL107408_s0_p0;CHEMBL3273969_m2_s0_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107250-0000107499/CHEMBL107408_s0_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107250-0000107499/CHEMBL107408_s0_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107250-0000107499/CHEMBL107408_s0_p0.sdf