CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL109303 (9987)

Formula C₂₅H₂₂N₄O₂S

MW 442.53

InChIKey QTPUIMUFPJCBFZ-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 54

Number_Heavy_Atoms 32

Number_Rings 4

Number_Bonds 57

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 6

HB_Donor 1

HB_Acceptor 4

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 4.16

logP 5.71018

PSA 96.16

MR 123.388

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 57.11387

PM7_Total_Energy_ev -4877.88771

PM7_Electronic_Energy_ev -43349.35603

PM7_Dipole_Debye 4.53062

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.709

PM7_LUMO_Energy_ev -1.218

PM7_COSMO_Area_square_ang 420.68

PM7_COSMO_Volue_cubic_ang 535.16

PM7_Electron_Affinity_ev 1.218

PM7_Ionization_Energy_ev 8.709

PM7_Energy_Gap_ev 7.491

PM7_Global_Hardness_ev 3.7455

PM7_Global_Softness_ev 0.2669870511280203

PM7_Chemical_Potential_ev -4.9635

PM7_Electronigativity_ev 4.9635

PM7_Back_Donation_Energy_ev -0.936375

PM7_Electrophilicity_ev 3.2887908490188225

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

SMILES C(#N)c1ccc(cc1)Cn2cncc2CNc3ccc(c(c3)C)S(=O)(=O)c4ccccc4

Canonical_SMILES N#Cc1ccc(cc1)Cn1cncc1CNc1ccc(c(c1)C)S(=O)(=O)c1ccccc1

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

InChI_3D 1S/C25H22N4O2S/c1-19-13-22(11-12-25(19)32(30,31)24-5-3-2-4-6-24)28-16-23-15-27-18-29(23)17-21-9-7-20(14-26)8-10-21/h2-13,15,18,28H,16-17H2,1H3

AuxInfo 1/0/N:23,2,3,4,10,11,5,6,7,8,9,12,13,1,14,25,24,15,18,16,17,19,22,20,21,26,27,29,28,30,31,32/E:(3,4)(5,6)(7,8)(9,10)(30,31)/CRV:32.6/rA:54nCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOSHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;s2;;;d5;s6;;s3;d4;d9;;;;s1s5d6;s7d8;s13;s9d13;d10s11;s12d18;d14;s18;s17;s22;t1;s14d15;s15s22s24;s19s25;;;s20s21d30d31;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s23;s23;s23;s24;s24;s25;s25;s29;/rC:.493,6.553,0;-7.4245,-3.1306,0;-7.6356,-2.1532,0;-6.4742,-3.4421,0;1.3628,5.0568,0;-.3722,5.0542,0;1.3644,4.0516,0;-.3706,4.049,0;-2.7406,-.0777,0;-6.8889,-1.4803,0;-5.7275,-2.7692,0;-3.4874,-.7506,0;-3.902,1.2112,0;;1.3131,.9519,0;.4946,5.553,0;.4976,3.5426,0;-4.6488,.5383,0;-2.9517,.8998,0;-5.931,-1.7848,0;-4.4452,-.446,0;-.3065,.9519,0;-6.3117,1.0834,0;.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;-5.8575,-.3725,0;-4.5187,-1.8583,0;-5.1881,-1.1154,0;-7.796,-3.4654,0;-8.1115,-1.9995,0;-6.3708,-3.9312,0;1.7951,5.3081,0;-.8052,5.3041,0;1.7985,3.8036,0;-.804,3.7996,0;-2.2648,-.2313,0;-6.9945,-.9915,0;-5.2523,-2.9249,0;-3.3818,-1.2393,0;-4.0055,1.7004,0;-.2944,-.4041,0;1.7888,1.1058,0;-6.4675,.6082,0;-6.156,1.5585,0;-6.7869,1.2391,0;.9992,2.5434,0;-.0008,2.5418,0;-1.1034,1.7361,0;-1.412,.785,0;-2.313,2.0582,0;

Duplicates CHEMBL109303

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109250-0000109499/CHEMBL109303.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109250-0000109499/CHEMBL109303.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109250-0000109499/CHEMBL109303.sdf

Formula	C₂₅H₂₂N₄O₂S
MW	442.53
InChIKey	QTPUIMUFPJCBFZ-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	54
Number_Heavy_Atoms	32
Number_Rings	4
Number_Bonds	57
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	6
HB_Donor	1
HB_Acceptor	4
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	4.16
logP	5.71018
PSA	96.16
MR	123.388
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	57.11387
PM7_Total_Energy_ev	-4877.88771
PM7_Electronic_Energy_ev	-43349.35603
PM7_Dipole_Debye	4.53062
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.709
PM7_LUMO_Energy_ev	-1.218
PM7_COSMO_Area_square_ang	420.68
PM7_COSMO_Volue_cubic_ang	535.16
PM7_Electron_Affinity_ev	1.218
PM7_Ionization_Energy_ev	8.709
PM7_Energy_Gap_ev	7.491
PM7_Global_Hardness_ev	3.7455
PM7_Global_Softness_ev	0.2669870511280203
PM7_Chemical_Potential_ev	-4.9635
PM7_Electronigativity_ev	4.9635
PM7_Back_Donation_Energy_ev	-0.936375
PM7_Electrophilicity_ev	3.2887908490188225
OPENEYE_Name	4-[[5-[[4-(benzenesulfonyl)-3-methyl-anilino]methyl]imidazol-1-yl]methyl]benzonitrile
SMILES	C(#N)c1ccc(cc1)Cn2cncc2CNc3ccc(c(c3)C)S(=O)(=O)c4ccccc4
Canonical_SMILES	N#Cc1ccc(cc1)Cn1cncc1CNc1ccc(c(c1)C)S(=O)(=O)c1ccccc1
InChI	1/C25H22N4O2S/c1-19-13-22(11-12-25(19)32(30,31)24-5-3-2-4-6-24)28-16-23-15-27-18-29(23)17-21-9-7-20(14-26)8-10-21/h2-13,15,18,28H,16-17H2,1H3
InChI_3D	1S/C25H22N4O2S/c1-19-13-22(11-12-25(19)32(30,31)24-5-3-2-4-6-24)28-16-23-15-27-18-29(23)17-21-9-7-20(14-26)8-10-21/h2-13,15,18,28H,16-17H2,1H3
AuxInfo	1/0/N:23,2,3,4,10,11,5,6,7,8,9,12,13,1,14,25,24,15,18,16,17,19,22,20,21,26,27,29,28,30,31,32/E:(3,4)(5,6)(7,8)(9,10)(30,31)/CRV:32.6/rA:54nCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOSHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;s2;;;d5;s6;;s3;d4;d9;;;;s1s5d6;s7d8;s13;s9d13;d10s11;s12d18;d14;s18;s17;s22;t1;s14d15;s15s22s24;s19s25;;;s20s21d30d31;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s23;s23;s23;s24;s24;s25;s25;s29;/rC:.493,6.553,0;-7.4245,-3.1306,0;-7.6356,-2.1532,0;-6.4742,-3.4421,0;1.3628,5.0568,0;-.3722,5.0542,0;1.3644,4.0516,0;-.3706,4.049,0;-2.7406,-.0777,0;-6.8889,-1.4803,0;-5.7275,-2.7692,0;-3.4874,-.7506,0;-3.902,1.2112,0;;1.3131,.9519,0;.4946,5.553,0;.4976,3.5426,0;-4.6488,.5383,0;-2.9517,.8998,0;-5.931,-1.7848,0;-4.4452,-.446,0;-.3065,.9519,0;-6.3117,1.0834,0;.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;-5.8575,-.3725,0;-4.5187,-1.8583,0;-5.1881,-1.1154,0;-7.796,-3.4654,0;-8.1115,-1.9995,0;-6.3708,-3.9312,0;1.7951,5.3081,0;-.8052,5.3041,0;1.7985,3.8036,0;-.804,3.7996,0;-2.2648,-.2313,0;-6.9945,-.9915,0;-5.2523,-2.9249,0;-3.3818,-1.2393,0;-4.0055,1.7004,0;-.2944,-.4041,0;1.7888,1.1058,0;-6.4675,.6082,0;-6.156,1.5585,0;-6.7869,1.2391,0;.9992,2.5434,0;-.0008,2.5418,0;-1.1034,1.7361,0;-1.412,.785,0;-2.313,2.0582,0;
Duplicates	CHEMBL109303
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109250-0000109499/CHEMBL109303.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109250-0000109499/CHEMBL109303.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109250-0000109499/CHEMBL109303.sdf