CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL109418_p7 (10120)

Formula C₂₅H₂₃N₄O₂S

MW 443.54

InChIKey XIXPVBGKEUCLCX-HYIUJABYNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 55

Number_Heavy_Atoms 32

Number_Rings 4

Number_Bonds 58

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 6

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 4.4

logP 5.92438

PSA 99.06

MR 124.35

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 201.47325

PM7_Total_Energy_ev -4884.86024

PM7_Electronic_Energy_ev -44692.90896

PM7_Dipole_Debye 31.94594

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.188

PM7_LUMO_Energy_ev -4.726

PM7_COSMO_Area_square_ang 404.58

PM7_COSMO_Volue_cubic_ang 546.1

PM7_Electron_Affinity_ev 4.726

PM7_Ionization_Energy_ev 11.188

PM7_Energy_Gap_ev 6.462

PM7_Global_Hardness_ev 3.231

PM7_Global_Softness_ev 0.3095017022593624

PM7_Chemical_Potential_ev -7.957

PM7_Electronigativity_ev 7.957

PM7_Back_Donation_Energy_ev -0.80775

PM7_Electrophilicity_ev 9.797872021046116

OPENEYE_Name 4-[[5-[[4-(benzenesulfonyl)anilino]methyl]-2-methyl-imidazol-3-ium-1-yl]methyl]benzonitrile

SMILES C(#N)c1ccc(cc1)Cn2c(c[nH+]c2C)CNc3ccc(cc3)S(=O)(=O)c4ccccc4

Canonical_SMILES N#Cc1ccc(cc1)Cn1c(C)[nH]cc1CNc1ccc(cc1)S(=O)(=O)c1ccccc1

InChI 1/C25H22N4O2S/c1-19-27-16-23(29(19)18-21-9-7-20(15-26)8-10-21)17-28-22-11-13-25(14-12-22)32(30,31)24-5-3-2-4-6-24/h2-14,16,28H,17-18H2,1H3/p+1/fC25H23N4O2S/h27H/q+1

InChI_3D 1S/C25H23N4O2S/c1-19-27-16-23(29(19)18-21-9-7-20(15-26)8-10-21)17-28-22-11-13-25(14-12-22)32(30,31)24-5-3-2-4-6-24/h2-14,16,27-28H,17-18H2,1H3

AuxInfo 1/1/N:23,2,3,4,11,12,5,6,7,8,9,10,13,14,1,15,25,24,22,16,17,18,21,19,20,26,27,29,28,30,31,32/E:(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(30,31)/F:m/E:m/CRV:32.6/rA:55nCCCCCCCCCCCCCCCCCCCCCCCCCNN+NNOOSHHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;s2;;;d5;s6;;;s3;d4;d9;s10;;s1s5d6;s7d8;s9d10;d11s12;s13d14;d15;;s22;s17;s21;t1;s15d22;s21s22s24;s18s25;;;s19s20d30d31;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s23;s23;s23;s24;s24;s25;s25;s29;s27;/rC:.493,6.553,0;-7.4245,-3.1306,0;-6.4742,-3.4421,0;-7.6356,-2.1532,0;1.3628,5.0568,0;-.3722,5.0542,0;1.3644,4.0516,0;-.3706,4.049,0;-3.902,1.2112,0;-2.7406,-.0777,0;-5.7275,-2.7692,0;-6.8889,-1.4803,0;-4.6488,.5383,0;-3.4874,-.7506,0;;.4946,5.553,0;.4976,3.5426,0;-2.9517,.8998,0;-5.931,-1.7848,0;-4.4452,-.446,0;-.3065,.9519,0;1.3131,.9519,0;2.2646,1.2597,0;.4992,2.5426,0;-1.2577,1.2606,0;.4915,7.553,0;1.0014,0,0;.5007,1.5426,0;-2.2089,1.5692,0;-4.5187,-1.8583,0;-5.8575,-.3725,0;-5.1881,-1.1154,0;-7.796,-3.4654,0;-6.3708,-3.9312,0;-8.1115,-1.9995,0;1.7951,5.3081,0;-.8052,5.3041,0;1.7985,3.8036,0;-.804,3.7996,0;-4.0055,1.7004,0;-2.2648,-.2313,0;-5.2523,-2.9249,0;-6.9945,-.9915,0;-5.1239,.694,0;-3.3818,-1.2393,0;-.2944,-.4041,0;2.1107,1.7354,0;2.4184,.7839,0;2.7403,1.4135,0;.9992,2.5434,0;-.0008,2.5418,0;-1.1034,1.7361,0;-1.412,.785,0;-2.313,2.0582,0;1.2948,-.4048,0;

Duplicates CHEMBL109418_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109250-0000109499/CHEMBL109418_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109250-0000109499/CHEMBL109418_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109250-0000109499/CHEMBL109418_p7.sdf

Formula	C₂₅H₂₃N₄O₂S
MW	443.54
InChIKey	XIXPVBGKEUCLCX-HYIUJABYNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	55
Number_Heavy_Atoms	32
Number_Rings	4
Number_Bonds	58
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	6
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	4.4
logP	5.92438
PSA	99.06
MR	124.35
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	201.47325
PM7_Total_Energy_ev	-4884.86024
PM7_Electronic_Energy_ev	-44692.90896
PM7_Dipole_Debye	31.94594
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.188
PM7_LUMO_Energy_ev	-4.726
PM7_COSMO_Area_square_ang	404.58
PM7_COSMO_Volue_cubic_ang	546.1
PM7_Electron_Affinity_ev	4.726
PM7_Ionization_Energy_ev	11.188
PM7_Energy_Gap_ev	6.462
PM7_Global_Hardness_ev	3.231
PM7_Global_Softness_ev	0.3095017022593624
PM7_Chemical_Potential_ev	-7.957
PM7_Electronigativity_ev	7.957
PM7_Back_Donation_Energy_ev	-0.80775
PM7_Electrophilicity_ev	9.797872021046116
OPENEYE_Name	4-[[5-[[4-(benzenesulfonyl)anilino]methyl]-2-methyl-imidazol-3-ium-1-yl]methyl]benzonitrile
SMILES	C(#N)c1ccc(cc1)Cn2c(c[nH+]c2C)CNc3ccc(cc3)S(=O)(=O)c4ccccc4
Canonical_SMILES	N#Cc1ccc(cc1)Cn1c(C)[nH]cc1CNc1ccc(cc1)S(=O)(=O)c1ccccc1
InChI	1/C25H22N4O2S/c1-19-27-16-23(29(19)18-21-9-7-20(15-26)8-10-21)17-28-22-11-13-25(14-12-22)32(30,31)24-5-3-2-4-6-24/h2-14,16,28H,17-18H2,1H3/p+1/fC25H23N4O2S/h27H/q+1
InChI_3D	1S/C25H23N4O2S/c1-19-27-16-23(29(19)18-21-9-7-20(15-26)8-10-21)17-28-22-11-13-25(14-12-22)32(30,31)24-5-3-2-4-6-24/h2-14,16,27-28H,17-18H2,1H3
AuxInfo	1/1/N:23,2,3,4,11,12,5,6,7,8,9,10,13,14,1,15,25,24,22,16,17,18,21,19,20,26,27,29,28,30,31,32/E:(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(30,31)/F:m/E:m/CRV:32.6/rA:55nCCCCCCCCCCCCCCCCCCCCCCCCCNN+NNOOSHHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;s2;;;d5;s6;;;s3;d4;d9;s10;;s1s5d6;s7d8;s9d10;d11s12;s13d14;d15;;s22;s17;s21;t1;s15d22;s21s22s24;s18s25;;;s19s20d30d31;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s23;s23;s23;s24;s24;s25;s25;s29;s27;/rC:.493,6.553,0;-7.4245,-3.1306,0;-6.4742,-3.4421,0;-7.6356,-2.1532,0;1.3628,5.0568,0;-.3722,5.0542,0;1.3644,4.0516,0;-.3706,4.049,0;-3.902,1.2112,0;-2.7406,-.0777,0;-5.7275,-2.7692,0;-6.8889,-1.4803,0;-4.6488,.5383,0;-3.4874,-.7506,0;;.4946,5.553,0;.4976,3.5426,0;-2.9517,.8998,0;-5.931,-1.7848,0;-4.4452,-.446,0;-.3065,.9519,0;1.3131,.9519,0;2.2646,1.2597,0;.4992,2.5426,0;-1.2577,1.2606,0;.4915,7.553,0;1.0014,0,0;.5007,1.5426,0;-2.2089,1.5692,0;-4.5187,-1.8583,0;-5.8575,-.3725,0;-5.1881,-1.1154,0;-7.796,-3.4654,0;-6.3708,-3.9312,0;-8.1115,-1.9995,0;1.7951,5.3081,0;-.8052,5.3041,0;1.7985,3.8036,0;-.804,3.7996,0;-4.0055,1.7004,0;-2.2648,-.2313,0;-5.2523,-2.9249,0;-6.9945,-.9915,0;-5.1239,.694,0;-3.3818,-1.2393,0;-.2944,-.4041,0;2.1107,1.7354,0;2.4184,.7839,0;2.7403,1.4135,0;.9992,2.5434,0;-.0008,2.5418,0;-1.1034,1.7361,0;-1.412,.785,0;-2.313,2.0582,0;1.2948,-.4048,0;
Duplicates	CHEMBL109418_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109250-0000109499/CHEMBL109418_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109250-0000109499/CHEMBL109418_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109250-0000109499/CHEMBL109418_p7.sdf