CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL107675_p7 (8203)

Formula C₂₅H₂₈N₅O₃S

MW 478.59

InChIKey KSYXWHMUUQUIFQ-GKHHZJBCNA-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 5

Chiral_Centers 0

ONatoms 8

HB_Donor 4

HB_Acceptor 4

OpenEye_HB_Donors 6

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 2.62

logP 5.1536

PSA 136.21

MR 139.761

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 110.17218

PM7_Total_Energy_ev -5435.48537

PM7_Electronic_Energy_ev -51085.57215

PM7_Dipole_Debye 19.74282

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.335

PM7_LUMO_Energy_ev -3.868

PM7_COSMO_Area_square_ang 458.22

PM7_COSMO_Volue_cubic_ang 566.27

PM7_Electron_Affinity_ev 3.868

PM7_Ionization_Energy_ev 10.335

PM7_Energy_Gap_ev 6.467

PM7_Global_Hardness_ev 3.2335

PM7_Global_Softness_ev 0.3092624091541673

PM7_Chemical_Potential_ev -7.1015

PM7_Electronigativity_ev 7.1015

PM7_Back_Donation_Energy_ev -0.808375

PM7_Electrophilicity_ev 7.7982530153084895

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

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

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

InChI 1/C25H27N5O3S/c1-17(31)27-20-12-13-22-24(16-20)29-23-7-3-2-6-21(23)25(22)28-18-8-10-19(11-9-18)30-34(32,33)15-5-4-14-26/h2-3,6-13,16,30H,4-5,14-15,26H2,1H3,(H,27,31)(H,28,29)/p+1/fC25H28N5O3S/h26-28H/q+1

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

AuxInfo 1/1/N:21,1,2,22,23,3,5,7,8,9,10,6,4,24,25,11,20,16,17,18,12,13,14,15,19,27,29,28,26,30,31,32,33,34/E:(8,9)(10,11)(32,33)/F:m/E:m/CRV:34.6/rA:62nCCCCCCCCCCCCCCCCCCCCCCCCCNN+NNNOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d4;;;d7;s8;;d3;s4;d5s12;s11s13;s7d8;s9d10;s6d11;s12d13;;s20;;s22;s22;s23;s14d15;s24;s16s19;s18s20;s17;d20;;;s25s30d32d33;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s21;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s27;s27;s28;s29;s30;s27;/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;6.9478,-1.0071,0;7.8134,-1.508,0;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;12.5674,1.2885,0;2.5985,1.5067,0;6.0813,-1.5062,0;7.3633,4.2746,0;6.9489,-.0071,0;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;8.0638,-1.0752,0;7.5629,-1.9407,0;8.2461,-1.7584,0;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;12.3186,.8549,0;12.8163,1.7222,0;2.1648,1.7555,0;6.0808,-2.0062,0;7.362,4.7746,0;13.0011,1.0397,0;

Duplicates CHEMBL107675_p7;CHEMBL3273953_m2_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107500-0000107749/CHEMBL107675_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107500-0000107749/CHEMBL107675_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107500-0000107749/CHEMBL107675_p7.sdf

Formula	C₂₅H₂₈N₅O₃S
MW	478.59
InChIKey	KSYXWHMUUQUIFQ-GKHHZJBCNA-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	5
Chiral_Centers	0
ONatoms	8
HB_Donor	4
HB_Acceptor	4
OpenEye_HB_Donors	6
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	2.62
logP	5.1536
PSA	136.21
MR	139.761
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	110.17218
PM7_Total_Energy_ev	-5435.48537
PM7_Electronic_Energy_ev	-51085.57215
PM7_Dipole_Debye	19.74282
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.335
PM7_LUMO_Energy_ev	-3.868
PM7_COSMO_Area_square_ang	458.22
PM7_COSMO_Volue_cubic_ang	566.27
PM7_Electron_Affinity_ev	3.868
PM7_Ionization_Energy_ev	10.335
PM7_Energy_Gap_ev	6.467
PM7_Global_Hardness_ev	3.2335
PM7_Global_Softness_ev	0.3092624091541673
PM7_Chemical_Potential_ev	-7.1015
PM7_Electronigativity_ev	7.1015
PM7_Back_Donation_Energy_ev	-0.808375
PM7_Electrophilicity_ev	7.7982530153084895
OPENEYE_Name	4-[[4-[(3-acetamidoacridin-9-yl)amino]phenyl]sulfamoyl]butylammonium
SMILES	c1ccc2c(c1)c(c3ccc(cc3n2)NC(=O)C)Nc4ccc(cc4)NS(=O)(=O)CCCC[NH3+]
Canonical_SMILES	[NH3+]CCCCS(=O)(=O)Nc1ccc(cc1)Nc1c2ccccc2nc2c1ccc(c2)NC(=O)C
InChI	1/C25H27N5O3S/c1-17(31)27-20-12-13-22-24(16-20)29-23-7-3-2-6-21(23)25(22)28-18-8-10-19(11-9-18)30-34(32,33)15-5-4-14-26/h2-3,6-13,16,30H,4-5,14-15,26H2,1H3,(H,27,31)(H,28,29)/p+1/fC25H28N5O3S/h26-28H/q+1
InChI_3D	1S/C25H27N5O3S/c1-17(31)27-20-12-13-22-24(16-20)29-23-7-3-2-6-21(23)25(22)28-18-8-10-19(11-9-18)30-34(32,33)15-5-4-14-26/h2-3,6-13,16,30H,4-5,14-15,26H2,1H3,(H,27,31)(H,28,29)/p+1
AuxInfo	1/1/N:21,1,2,22,23,3,5,7,8,9,10,6,4,24,25,11,20,16,17,18,12,13,14,15,19,27,29,28,26,30,31,32,33,34/E:(8,9)(10,11)(32,33)/F:m/E:m/CRV:34.6/rA:62nCCCCCCCCCCCCCCCCCCCCCCCCCNN+NNNOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d4;;;d7;s8;;d3;s4;d5s12;s11s13;s7d8;s9d10;s6d11;s12d13;;s20;;s22;s22;s23;s14d15;s24;s16s19;s18s20;s17;d20;;;s25s30d32d33;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s21;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s27;s27;s28;s29;s30;s27;/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;6.9478,-1.0071,0;7.8134,-1.508,0;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;12.5674,1.2885,0;2.5985,1.5067,0;6.0813,-1.5062,0;7.3633,4.2746,0;6.9489,-.0071,0;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;8.0638,-1.0752,0;7.5629,-1.9407,0;8.2461,-1.7584,0;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;12.3186,.8549,0;12.8163,1.7222,0;2.1648,1.7555,0;6.0808,-2.0062,0;7.362,4.7746,0;13.0011,1.0397,0;
Duplicates	CHEMBL107675_p7;CHEMBL3273953_m2_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107500-0000107749/CHEMBL107675_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107500-0000107749/CHEMBL107675_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107500-0000107749/CHEMBL107675_p7.sdf