CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL104258_s0_p7 (4416)

Formula C₂₆H₃₁N₆O₂S

MW 491.63

InChIKey JCZWMYNMUYQNIV-XWYZTIMENA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 66

Number_Heavy_Atoms 35

Number_Rings 4

Number_Bonds 69

Rotat_Bonds 10

Unbranched_Chain 5

Chiral_Centers 0

ONatoms 8

HB_Donor 4

HB_Acceptor 3

OpenEye_HB_Donors 7

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 2.75

logP 7.3853

PSA 143.54

MR 146.285

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 165.54413

PM7_Total_Energy_ev -5489.47465

PM7_Electronic_Energy_ev -50163.29389

PM7_Dipole_Debye 37.61759

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.463

PM7_LUMO_Energy_ev -4.328

PM7_COSMO_Area_square_ang 511.64

PM7_COSMO_Volue_cubic_ang 588.49

PM7_Electron_Affinity_ev 4.328

PM7_Ionization_Energy_ev 9.463

PM7_Energy_Gap_ev 5.135

PM7_Global_Hardness_ev 2.5675

PM7_Global_Softness_ev 0.3894839337877313

PM7_Chemical_Potential_ev -6.8955

PM7_Electronigativity_ev 6.8955

PM7_Back_Donation_Energy_ev -0.641875

PM7_Electrophilicity_ev 9.259575511197664

OPENEYE_Name [amino-[4-[[4-[(4,5-dimethylacridin-9-yl)amino]phenyl]sulfamoyl]butylamino]methylene]ammonium

SMILES c1cc2c(c(c1)C)nc3c(c2Nc4ccc(cc4)NS(=O)(=O)CCCCNC(=[NH2+])N)cccc3C

Canonical_SMILES NC(=[NH2])NCCCCS(=O)(=O)Nc1ccc(cc1)Nc1c2cccc(c2nc2c1cccc2C)C

InChI 1/C26H30N6O2S/c1-17-7-5-9-21-23(17)31-24-18(2)8-6-10-22(24)25(21)30-19-11-13-20(14-12-19)32-35(33,34)16-4-3-15-29-26(27)28/h5-14,32H,3-4,15-16H2,1-2H3,(H,30,31)(H4,27,28,29)/p+1/fC26H31N6O2S/h29-30H,27-28H2/q+1

InChI_3D 1S/C26H31N6O2S/c1-17-7-5-9-21-23(17)31-24-18(2)8-6-10-22(24)25(21)30-19-11-13-20(14-12-19)32-35(33,34)16-4-3-15-29-26(27)28/h5-14,29,32H,3-4,15-16,27-28H2,1-2H3,(H,30,31)

AuxInfo 1/1/N:21,22,23,24,1,2,5,6,3,4,7,8,9,10,25,26,13,14,17,18,11,12,15,16,19,20,28,29,32,30,27,31,33,34,35/E:(1,2)(5,6)(7,8)(9,10)(11,12)(13,14)(17,18)(21,22)(23,24)(27,28)(33,34)/F:m/E:m/CRV:35.6/rA:66nCCCCCCCCCCCCCCCCCCCCCCCCCCNN+NNNNOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;s1;s2;;;d7;s8;s3;s4;d5;d6;d11s13;s12s14;s7d8;s9d10;s11d12;;s13;s14;;s23;s23;s24;s15d16;d20;s20;s17s19;s18;s20s25;;;s26s31d33d34;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s21;s21;s21;s22;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s28;s29;s29;s30;s31;s32;s28;/rC:;5.2154,.0028,0;.8679,.5079,0;4.3415,.5094,0;0,-1.0057,0;5.2158,-1.0053,0;4.1042,4.1358,0;4.9757,2.6355,0;4.9733,4.6407,0;5.8448,3.1404,0;1.7358,0,0;3.4735,.0022,0;.8679,-1.5033,0;4.3422,-1.5068,0;1.7371,-1.0057,0;3.4738,-1.0059,0;4.1097,3.1357,0;5.8481,4.1456,0;2.6012,.5067,0;8.21,11.5269,0;.8676,-2.5033,0;4.3412,-2.5068,0;7.3506,9.0246,0;7.3533,8.0246,0;7.3479,10.0246,0;7.356,7.0246,0;2.6038,-1.5046,0;9.0773,11.0292,0;8.2073,12.5269,0;2.5965,2.2567,0;7.3613,5.0246,0;7.3453,11.0246,0;8.3586,6.0273,0;6.3586,6.022,0;7.3586,6.0246,0;-.4337,.2487,0;5.6486,.2525,0;.8679,1.0079,0;4.3406,1.0094,0;-.4326,-1.2564,0;5.6486,-1.2558,0;3.6701,4.384,0;4.9763,2.1355,0;4.9705,5.1407,0;6.2778,2.8903,0;1.3676,-2.5035,0;.3676,-2.5031,0;.8674,-3.0033,0;4.8412,-2.5073,0;3.8412,-2.5063,0;4.3407,-3.0068,0;6.8506,9.0233,0;7.8506,9.026,0;7.8533,8.026,0;6.8533,8.0233,0;6.8479,10.0233,0;7.8479,10.0259,0;7.8559,7.026,0;6.856,7.0233,0;9.0786,10.5292,0;8.6396,12.7781,0;7.7736,12.7758,0;2.1628,2.5055,0;7.795,4.7758,0;6.9116,11.2735,0;9.5097,11.2804,0;

Duplicates CHEMBL104258_s0_p7;CHEMBL3273972_m2_s0_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104250-0000104499/CHEMBL104258_s0_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104250-0000104499/CHEMBL104258_s0_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104250-0000104499/CHEMBL104258_s0_p7.sdf

Formula	C₂₆H₃₁N₆O₂S
MW	491.63
InChIKey	JCZWMYNMUYQNIV-XWYZTIMENA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	66
Number_Heavy_Atoms	35
Number_Rings	4
Number_Bonds	69
Rotat_Bonds	10
Unbranched_Chain	5
Chiral_Centers	0
ONatoms	8
HB_Donor	4
HB_Acceptor	3
OpenEye_HB_Donors	7
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	2.75
logP	7.3853
PSA	143.54
MR	146.285
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	165.54413
PM7_Total_Energy_ev	-5489.47465
PM7_Electronic_Energy_ev	-50163.29389
PM7_Dipole_Debye	37.61759
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.463
PM7_LUMO_Energy_ev	-4.328
PM7_COSMO_Area_square_ang	511.64
PM7_COSMO_Volue_cubic_ang	588.49
PM7_Electron_Affinity_ev	4.328
PM7_Ionization_Energy_ev	9.463
PM7_Energy_Gap_ev	5.135
PM7_Global_Hardness_ev	2.5675
PM7_Global_Softness_ev	0.3894839337877313
PM7_Chemical_Potential_ev	-6.8955
PM7_Electronigativity_ev	6.8955
PM7_Back_Donation_Energy_ev	-0.641875
PM7_Electrophilicity_ev	9.259575511197664
OPENEYE_Name	[amino-[4-[[4-[(4,5-dimethylacridin-9-yl)amino]phenyl]sulfamoyl]butylamino]methylene]ammonium
SMILES	c1cc2c(c(c1)C)nc3c(c2Nc4ccc(cc4)NS(=O)(=O)CCCCNC(=[NH2+])N)cccc3C
Canonical_SMILES	NC(=[NH2])NCCCCS(=O)(=O)Nc1ccc(cc1)Nc1c2cccc(c2nc2c1cccc2C)C
InChI	1/C26H30N6O2S/c1-17-7-5-9-21-23(17)31-24-18(2)8-6-10-22(24)25(21)30-19-11-13-20(14-12-19)32-35(33,34)16-4-3-15-29-26(27)28/h5-14,32H,3-4,15-16H2,1-2H3,(H,30,31)(H4,27,28,29)/p+1/fC26H31N6O2S/h29-30H,27-28H2/q+1
InChI_3D	1S/C26H31N6O2S/c1-17-7-5-9-21-23(17)31-24-18(2)8-6-10-22(24)25(21)30-19-11-13-20(14-12-19)32-35(33,34)16-4-3-15-29-26(27)28/h5-14,29,32H,3-4,15-16,27-28H2,1-2H3,(H,30,31)
AuxInfo	1/1/N:21,22,23,24,1,2,5,6,3,4,7,8,9,10,25,26,13,14,17,18,11,12,15,16,19,20,28,29,32,30,27,31,33,34,35/E:(1,2)(5,6)(7,8)(9,10)(11,12)(13,14)(17,18)(21,22)(23,24)(27,28)(33,34)/F:m/E:m/CRV:35.6/rA:66nCCCCCCCCCCCCCCCCCCCCCCCCCCNN+NNNNOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;s1;s2;;;d7;s8;s3;s4;d5;d6;d11s13;s12s14;s7d8;s9d10;s11d12;;s13;s14;;s23;s23;s24;s15d16;d20;s20;s17s19;s18;s20s25;;;s26s31d33d34;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s21;s21;s21;s22;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s28;s29;s29;s30;s31;s32;s28;/rC:;5.2154,.0028,0;.8679,.5079,0;4.3415,.5094,0;0,-1.0057,0;5.2158,-1.0053,0;4.1042,4.1358,0;4.9757,2.6355,0;4.9733,4.6407,0;5.8448,3.1404,0;1.7358,0,0;3.4735,.0022,0;.8679,-1.5033,0;4.3422,-1.5068,0;1.7371,-1.0057,0;3.4738,-1.0059,0;4.1097,3.1357,0;5.8481,4.1456,0;2.6012,.5067,0;8.21,11.5269,0;.8676,-2.5033,0;4.3412,-2.5068,0;7.3506,9.0246,0;7.3533,8.0246,0;7.3479,10.0246,0;7.356,7.0246,0;2.6038,-1.5046,0;9.0773,11.0292,0;8.2073,12.5269,0;2.5965,2.2567,0;7.3613,5.0246,0;7.3453,11.0246,0;8.3586,6.0273,0;6.3586,6.022,0;7.3586,6.0246,0;-.4337,.2487,0;5.6486,.2525,0;.8679,1.0079,0;4.3406,1.0094,0;-.4326,-1.2564,0;5.6486,-1.2558,0;3.6701,4.384,0;4.9763,2.1355,0;4.9705,5.1407,0;6.2778,2.8903,0;1.3676,-2.5035,0;.3676,-2.5031,0;.8674,-3.0033,0;4.8412,-2.5073,0;3.8412,-2.5063,0;4.3407,-3.0068,0;6.8506,9.0233,0;7.8506,9.026,0;7.8533,8.026,0;6.8533,8.0233,0;6.8479,10.0233,0;7.8479,10.0259,0;7.8559,7.026,0;6.856,7.0233,0;9.0786,10.5292,0;8.6396,12.7781,0;7.7736,12.7758,0;2.1628,2.5055,0;7.795,4.7758,0;6.9116,11.2735,0;9.5097,11.2804,0;
Duplicates	CHEMBL104258_s0_p7;CHEMBL3273972_m2_s0_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104250-0000104499/CHEMBL104258_s0_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104250-0000104499/CHEMBL104258_s0_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104250-0000104499/CHEMBL104258_s0_p7.sdf