CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL110140_p7 (10938)

Formula C₂₄H₂₉N₅O₂S

MW 451.59

InChIKey DGWVHDYGZOFXJK-ANDWKZHINA-P

Entry_Date 2023-09-01

Net_Charge 2

Number_Atoms 61

Number_Heavy_Atoms 32

Number_Rings 4

Number_Bonds 64

Rotat_Bonds 8

Unbranched_Chain 5

Chiral_Centers 0

ONatoms 7

HB_Donor 4

HB_Acceptor 2

OpenEye_HB_Donors 7

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 2.97

logP 4.7151

PSA 124.12

MR 135.649

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 331.93427

PM7_Total_Energy_ev -5022.88008

PM7_Electronic_Energy_ev -44324.36186

PM7_Dipole_Debye 27.59773

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.605

PM7_LUMO_Energy_ev -6.361

PM7_COSMO_Area_square_ang 467.36

PM7_COSMO_Volue_cubic_ang 535.78

PM7_Electron_Affinity_ev 6.361

PM7_Ionization_Energy_ev 12.605

PM7_Energy_Gap_ev 6.244

PM7_Global_Hardness_ev 3.122

PM7_Global_Softness_ev 0.3203074951953876

PM7_Chemical_Potential_ev -9.483

PM7_Electronigativity_ev 9.483

PM7_Back_Donation_Energy_ev -0.7805

PM7_Electrophilicity_ev 14.402192344650866

OPENEYE_Name 4-[[4-[(3-amino-10-methyl-acridin-10-ium-9-yl)amino]phenyl]sulfamoyl]butylammonium

SMILES c1ccc2c(c1)c(c3ccc(cc3[n+]2C)N)Nc4ccc(cc4)NS(=O)(=O)CCCC[NH3+]

Canonical_SMILES [NH3+]CCCCS(=O)(=O)Nc1ccc(cc1)Nc1c2ccccc2[n+](c2c1ccc(c2)N)C

InChI 1/C24H27N5O2S/c1-29-22-7-3-2-6-20(22)24(21-13-8-17(26)16-23(21)29)27-18-9-11-19(12-10-18)28-32(30,31)15-5-4-14-25/h2-3,6-13,16,28H,4-5,14-15,25H2,1H3,(H2,26,27)/p+2/fC24H29N5O2S/h25,27H,26H2/q+2

InChI_3D 1S/C24H27N5O2S/c1-29-22-7-3-2-6-20(22)24(21-13-8-17(26)16-23(21)29)27-18-9-11-19(12-10-18)28-32(30,31)15-5-4-14-25/h2-3,6-13,16,28H,4-5,14-15,25H2,1H3,(H2,26,27)/p+2

AuxInfo 1/6/N:20,1,2,21,22,3,5,6,7,8,9,10,4,23,24,11,18,16,17,12,13,14,15,19,27,26,28,29,25,30,31,32/E:(9,10)(11,12)(30,31)/F:m/E:m/CRV:32.6/rA:61nCCCCCCCCCCCCCCCCCCCCCCCCN+NN+NNOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d4;;;d7;s8;;d3;s4;d5s12;s11s13;s7d8;s9d10;s6d11;s12d13;;;s21;s21;s22;s14d15s20;s18;s23;s16s19;s17;;;s24s29d30d31;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s20;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s26;s26;s27;s27;s28;s29;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;2.6029,-2.5046,0;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;6.0813,-1.5062,0;12.5674,1.2885,0;2.5985,1.5067,0;7.3633,4.2746,0;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;3.1029,-2.5051,0;2.1029,-2.5041,0;2.6024,-3.0046,0;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;6.0808,-2.0062,0;6.5146,-1.2566,0;12.3186,.8549,0;12.8163,1.7222,0;2.1648,1.7555,0;7.362,4.7746,0;13.0011,1.0397,0;

Duplicates CHEMBL110140_p7;CHEMBL3273955_m2_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110000-0000110249/CHEMBL110140_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110000-0000110249/CHEMBL110140_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110000-0000110249/CHEMBL110140_p7.sdf

Formula	C₂₄H₂₉N₅O₂S
MW	451.59
InChIKey	DGWVHDYGZOFXJK-ANDWKZHINA-P
Entry_Date	2023-09-01
Net_Charge	2
Number_Atoms	61
Number_Heavy_Atoms	32
Number_Rings	4
Number_Bonds	64
Rotat_Bonds	8
Unbranched_Chain	5
Chiral_Centers	0
ONatoms	7
HB_Donor	4
HB_Acceptor	2
OpenEye_HB_Donors	7
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	2.97
logP	4.7151
PSA	124.12
MR	135.649
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	331.93427
PM7_Total_Energy_ev	-5022.88008
PM7_Electronic_Energy_ev	-44324.36186
PM7_Dipole_Debye	27.59773
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.605
PM7_LUMO_Energy_ev	-6.361
PM7_COSMO_Area_square_ang	467.36
PM7_COSMO_Volue_cubic_ang	535.78
PM7_Electron_Affinity_ev	6.361
PM7_Ionization_Energy_ev	12.605
PM7_Energy_Gap_ev	6.244
PM7_Global_Hardness_ev	3.122
PM7_Global_Softness_ev	0.3203074951953876
PM7_Chemical_Potential_ev	-9.483
PM7_Electronigativity_ev	9.483
PM7_Back_Donation_Energy_ev	-0.7805
PM7_Electrophilicity_ev	14.402192344650866
OPENEYE_Name	4-[[4-[(3-amino-10-methyl-acridin-10-ium-9-yl)amino]phenyl]sulfamoyl]butylammonium
SMILES	c1ccc2c(c1)c(c3ccc(cc3[n+]2C)N)Nc4ccc(cc4)NS(=O)(=O)CCCC[NH3+]
Canonical_SMILES	[NH3+]CCCCS(=O)(=O)Nc1ccc(cc1)Nc1c2ccccc2[n+](c2c1ccc(c2)N)C
InChI	1/C24H27N5O2S/c1-29-22-7-3-2-6-20(22)24(21-13-8-17(26)16-23(21)29)27-18-9-11-19(12-10-18)28-32(30,31)15-5-4-14-25/h2-3,6-13,16,28H,4-5,14-15,25H2,1H3,(H2,26,27)/p+2/fC24H29N5O2S/h25,27H,26H2/q+2
InChI_3D	1S/C24H27N5O2S/c1-29-22-7-3-2-6-20(22)24(21-13-8-17(26)16-23(21)29)27-18-9-11-19(12-10-18)28-32(30,31)15-5-4-14-25/h2-3,6-13,16,28H,4-5,14-15,25H2,1H3,(H2,26,27)/p+2
AuxInfo	1/6/N:20,1,2,21,22,3,5,6,7,8,9,10,4,23,24,11,18,16,17,12,13,14,15,19,27,26,28,29,25,30,31,32/E:(9,10)(11,12)(30,31)/F:m/E:m/CRV:32.6/rA:61nCCCCCCCCCCCCCCCCCCCCCCCCN+NN+NNOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d4;;;d7;s8;;d3;s4;d5s12;s11s13;s7d8;s9d10;s6d11;s12d13;;;s21;s21;s22;s14d15s20;s18;s23;s16s19;s17;;;s24s29d30d31;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s20;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s26;s26;s27;s27;s28;s29;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;2.6029,-2.5046,0;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;6.0813,-1.5062,0;12.5674,1.2885,0;2.5985,1.5067,0;7.3633,4.2746,0;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;3.1029,-2.5051,0;2.1029,-2.5041,0;2.6024,-3.0046,0;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;6.0808,-2.0062,0;6.5146,-1.2566,0;12.3186,.8549,0;12.8163,1.7222,0;2.1648,1.7555,0;7.362,4.7746,0;13.0011,1.0397,0;
Duplicates	CHEMBL110140_p7;CHEMBL3273955_m2_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110000-0000110249/CHEMBL110140_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110000-0000110249/CHEMBL110140_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110000-0000110249/CHEMBL110140_p7.sdf