CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL106306_p0 (6633)

Formula C₂₅H₂₈N₅O₃S

MW 478.59

InChIKey VMJNPCKSVDNEFJ-QVGXUOKGNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 62

Number_Heavy_Atoms 34

Number_Rings 4

Number_Bonds 65

Rotat_Bonds 10

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 8

HB_Donor 4

HB_Acceptor 3

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 2.63

logP 5.0858

PSA 125.58

MR 137.796

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 122.86916

PM7_Total_Energy_ev -5435.10199

PM7_Electronic_Energy_ev -50756.16815

PM7_Dipole_Debye 17.05196

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.242

PM7_LUMO_Energy_ev -5.384

PM7_COSMO_Area_square_ang 459.76

PM7_COSMO_Volue_cubic_ang 568.8

PM7_Electron_Affinity_ev 5.384

PM7_Ionization_Energy_ev 11.242

PM7_Energy_Gap_ev 5.858

PM7_Global_Hardness_ev 2.929

PM7_Global_Softness_ev 0.3414134516899966

PM7_Chemical_Potential_ev -8.313

PM7_Electronigativity_ev 8.313

PM7_Back_Donation_Energy_ev -0.73225

PM7_Electrophilicity_ev 11.79685370433595

OPENEYE_Name 3-amino-~{N}-[2-[[4-[(10-methylacridin-10-ium-9-yl)amino]phenyl]sulfamoyl]ethyl]propanamide

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

Canonical_SMILES NCCC(=O)NCCS(=O)(=O)Nc1ccc(cc1)Nc1c2ccccc2[n+](c2c1cccc2)C

InChI 1/C25H27N5O3S/c1-30-22-8-4-2-6-20(22)25(21-7-3-5-9-23(21)30)28-18-10-12-19(13-11-18)29-34(32,33)17-16-27-24(31)14-15-26/h2-13,29H,14-17,26H2,1H3,(H,27,31)/p+1/fC25H28N5O3S/h27-28H/q+1

InChI_3D 1S/C25H27N5O3S/c1-30-22-8-4-2-6-20(22)25(21-7-3-5-9-23(21)30)28-18-10-12-19(13-11-18)29-34(32,33)17-16-27-24(31)14-15-26/h2-13,29H,14-17,26H2,1H3,(H,27,31)/p+1

AuxInfo 1/5/N:21,1,2,3,4,5,6,7,8,9,10,11,12,22,23,24,25,17,18,13,14,15,16,20,19,27,30,28,29,26,31,32,33,34/E:(2,3)(4,5)(6,7)(8,9)(10,11)(12,13)(20,21)(22,23)(32,33)/F:m/E:m/CRV:34.6/rA:62nCCCCCCCCCCCCCCCCCCCCCCCCCN+NNNNOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1;d2;s3;d4;;;d9;s10;d5;s6;d7s13;s8s14;s9d10;s11d12;s13d14;;;s20;s22;;s24;s15d16s21;s23;s17s19;s18;s20s24;d20;;;s25s29d32d33;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s21;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s27;s27;s28;s29;s30;/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;10.8334,2.0339,0;2.6029,-2.5046,0;11.7008,1.5362,0;12.5681,1.0385,0;9.9634,3.5316,0;9.096,4.0293,0;2.6038,-1.5046,0;13.4355,.5408,0;2.5965,2.2567,0;7.3613,5.0246,0;10.8307,3.0339,0;9.9687,1.5316,0;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;11.4519,1.1025,0;11.9496,1.9699,0;12.3193,.6049,0;12.817,1.4722,0;9.7145,3.0979,0;10.2122,3.9653,0;9.3449,4.4629,0;8.8472,3.5956,0;13.4368,.0409,0;13.8678,.792,0;2.1628,2.5055,0;7.36,5.5246,0;11.2631,3.2851,0;

Duplicates CHEMBL106306_p0;CHEMBL3273960_m2_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106250-0000106499/CHEMBL106306_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106250-0000106499/CHEMBL106306_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106250-0000106499/CHEMBL106306_p0.sdf

Formula	C₂₅H₂₈N₅O₃S
MW	478.59
InChIKey	VMJNPCKSVDNEFJ-QVGXUOKGNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	62
Number_Heavy_Atoms	34
Number_Rings	4
Number_Bonds	65
Rotat_Bonds	10
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	8
HB_Donor	4
HB_Acceptor	3
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	2.63
logP	5.0858
PSA	125.58
MR	137.796
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	122.86916
PM7_Total_Energy_ev	-5435.10199
PM7_Electronic_Energy_ev	-50756.16815
PM7_Dipole_Debye	17.05196
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.242
PM7_LUMO_Energy_ev	-5.384
PM7_COSMO_Area_square_ang	459.76
PM7_COSMO_Volue_cubic_ang	568.8
PM7_Electron_Affinity_ev	5.384
PM7_Ionization_Energy_ev	11.242
PM7_Energy_Gap_ev	5.858
PM7_Global_Hardness_ev	2.929
PM7_Global_Softness_ev	0.3414134516899966
PM7_Chemical_Potential_ev	-8.313
PM7_Electronigativity_ev	8.313
PM7_Back_Donation_Energy_ev	-0.73225
PM7_Electrophilicity_ev	11.79685370433595
OPENEYE_Name	3-amino-~{N}-[2-[[4-[(10-methylacridin-10-ium-9-yl)amino]phenyl]sulfamoyl]ethyl]propanamide
SMILES	c1ccc2c(c1)c(c3ccccc3[n+]2C)Nc4ccc(cc4)NS(=O)(=O)CCNC(=O)CCN
Canonical_SMILES	NCCC(=O)NCCS(=O)(=O)Nc1ccc(cc1)Nc1c2ccccc2[n+](c2c1cccc2)C
InChI	1/C25H27N5O3S/c1-30-22-8-4-2-6-20(22)25(21-7-3-5-9-23(21)30)28-18-10-12-19(13-11-18)29-34(32,33)17-16-27-24(31)14-15-26/h2-13,29H,14-17,26H2,1H3,(H,27,31)/p+1/fC25H28N5O3S/h27-28H/q+1
InChI_3D	1S/C25H27N5O3S/c1-30-22-8-4-2-6-20(22)25(21-7-3-5-9-23(21)30)28-18-10-12-19(13-11-18)29-34(32,33)17-16-27-24(31)14-15-26/h2-13,29H,14-17,26H2,1H3,(H,27,31)/p+1
AuxInfo	1/5/N:21,1,2,3,4,5,6,7,8,9,10,11,12,22,23,24,25,17,18,13,14,15,16,20,19,27,30,28,29,26,31,32,33,34/E:(2,3)(4,5)(6,7)(8,9)(10,11)(12,13)(20,21)(22,23)(32,33)/F:m/E:m/CRV:34.6/rA:62nCCCCCCCCCCCCCCCCCCCCCCCCCN+NNNNOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1;d2;s3;d4;;;d9;s10;d5;s6;d7s13;s8s14;s9d10;s11d12;s13d14;;;s20;s22;;s24;s15d16s21;s23;s17s19;s18;s20s24;d20;;;s25s29d32d33;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s21;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s27;s27;s28;s29;s30;/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;10.8334,2.0339,0;2.6029,-2.5046,0;11.7008,1.5362,0;12.5681,1.0385,0;9.9634,3.5316,0;9.096,4.0293,0;2.6038,-1.5046,0;13.4355,.5408,0;2.5965,2.2567,0;7.3613,5.0246,0;10.8307,3.0339,0;9.9687,1.5316,0;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;11.4519,1.1025,0;11.9496,1.9699,0;12.3193,.6049,0;12.817,1.4722,0;9.7145,3.0979,0;10.2122,3.9653,0;9.3449,4.4629,0;8.8472,3.5956,0;13.4368,.0409,0;13.8678,.792,0;2.1628,2.5055,0;7.36,5.5246,0;11.2631,3.2851,0;
Duplicates	CHEMBL106306_p0;CHEMBL3273960_m2_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106250-0000106499/CHEMBL106306_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106250-0000106499/CHEMBL106306_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106250-0000106499/CHEMBL106306_p0.sdf