CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL102840_p0 (2950)

Formula C₂₂H₂₅N₃O₄S

MW 427.52

InChIKey DIEXZKWJXAPYGJ-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 55

Number_Heavy_Atoms 30

Number_Rings 3

Number_Bonds 57

Rotat_Bonds 9

Unbranched_Chain 4

Chiral_Centers 1

ONatoms 7

HB_Donor 1

HB_Acceptor 4

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 2.47

logP 3.99218

PSA 107.88

MR 116.799

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -75.1652

PM7_Total_Energy_ev -4954.85358

PM7_Electronic_Energy_ev -43249.40497

PM7_Dipole_Debye 8.20839

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.402

PM7_LUMO_Energy_ev -1.38

PM7_COSMO_Area_square_ang 407.18

PM7_COSMO_Volue_cubic_ang 522.81

PM7_Electron_Affinity_ev 1.38

PM7_Ionization_Energy_ev 9.402

PM7_Energy_Gap_ev 8.022

PM7_Global_Hardness_ev 4.011

PM7_Global_Softness_ev 0.2493143854400399

PM7_Chemical_Potential_ev -5.391

PM7_Electronigativity_ev 5.391

PM7_Back_Donation_Energy_ev -1.00275

PM7_Electrophilicity_ev 3.622897157816006

OPENEYE_Name ~{N}-[(1~{S},3~{S})-1-[3-(4-acetylphenoxy)propyl]pyrrolidin-3-yl]-4-cyano-benzenesulfonamide

SMILES C(#N)c1ccc(cc1)S(=O)(=O)NC2CCN(C2)CCCOc3ccc(cc3)C(=O)C

Canonical_SMILES N#Cc1ccc(cc1)S(=O)(=O)N[C@H]1CCN(C1)CCCOc1ccc(cc1)C(=O)C

InChI 1/C22H25N3O4S/c1-17(26)19-5-7-21(8-6-19)29-14-2-12-25-13-11-20(16-25)24-30(27,28)22-9-3-18(15-23)4-10-22/h3-10,20,24H,2,11-14,16H2,1H3

InChI_3D 1S/C22H25N3O4S/c1-17(26)19-5-7-21(8-6-19)29-14-2-12-25-13-11-20(16-25)24-30(27,28)22-9-3-18(15-23)4-10-22/h3-10,20,24H,2,11-14,16H2,1H3/t20-/m0/s1

AuxInfo 1/0/N:19,20,2,3,4,5,6,7,8,9,15,21,16,22,1,17,14,10,11,18,12,13,23,25,24,26,27,28,29,30/E:(3,4)(5,6)(7,8)(9,10)(27,28)/CRV:30.6/rA:55cCCCCCCCCCCCCCCCCCCCCCCNNNOOOOSHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;d4;s5;d2;s3;s1s2d3;s4d5;s6d7;s8d9;s11;;s15;;s15s17;s14;;s20;s20;t1;s16s17s21;s18;d14;;;s12s22;s13s25d27d28;s2;s3;s4;s5;s6;s7;s8;s9;s15;s15;s16;s16;s17;s17;s18;s19;s19;s19;s20;s20;s21;s21;s22;s22;s25;/rC:4.2533,-5.1343,0;4.6183,-3.4426,0;2.9674,-3.9761,0;3.1039,6.0518,0;2.2341,7.553,0;2.2341,5.5478,0;1.3643,7.0491,0;4.3092,-2.4861,0;2.6583,-3.0196,0;3.9458,-4.1827,0;3.0995,7.0518,0;1.3599,6.0439,0;3.3276,-2.2697,0;3.9647,7.5531,0;;-.3065,.9518,0;1.3133,.9518,0;1.0015,0,0;4.8315,7.0544,0;.4977,3.5426,0;.4993,2.5426,0;.4962,4.5426,0;4.5608,-6.0858,0;.5008,1.5426,0;2.7127,-.3666,0;3.9632,8.5531,0;3.9717,-1.0107,0;2.0686,-1.6256,0;.4947,5.5426,0;3.0202,-1.3182,0;5.1071,-3.548,0;2.6327,-4.3476,0;3.5377,5.803,0;2.2341,8.053,0;2.2364,5.0478,0;.9317,7.2997,0;4.6455,-2.116,0;2.1691,-2.9163,0;.0518,-.4973,0;-.4893,-.1031,0;-.7634,.7487,0;-.5571,1.3845,0;1.5638,1.3845,0;1.7697,.7476,0;.9488,-.4972,0;4.5822,6.621,0;5.0809,7.4878,0;5.2649,6.8051,0;-.0023,3.5418,0;.9977,3.5434,0;.9993,2.5434,0;-.0007,2.5418,0;-.0038,4.5418,0;.9962,4.5434,0;3.0478,.0044,0;

Duplicates CHEMBL102840_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102750-0000102999/CHEMBL102840_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102750-0000102999/CHEMBL102840_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102750-0000102999/CHEMBL102840_p0.sdf

Formula	C₂₂H₂₅N₃O₄S
MW	427.52
InChIKey	DIEXZKWJXAPYGJ-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	55
Number_Heavy_Atoms	30
Number_Rings	3
Number_Bonds	57
Rotat_Bonds	9
Unbranched_Chain	4
Chiral_Centers	1
ONatoms	7
HB_Donor	1
HB_Acceptor	4
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	2.47
logP	3.99218
PSA	107.88
MR	116.799
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-75.1652
PM7_Total_Energy_ev	-4954.85358
PM7_Electronic_Energy_ev	-43249.40497
PM7_Dipole_Debye	8.20839
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.402
PM7_LUMO_Energy_ev	-1.38
PM7_COSMO_Area_square_ang	407.18
PM7_COSMO_Volue_cubic_ang	522.81
PM7_Electron_Affinity_ev	1.38
PM7_Ionization_Energy_ev	9.402
PM7_Energy_Gap_ev	8.022
PM7_Global_Hardness_ev	4.011
PM7_Global_Softness_ev	0.2493143854400399
PM7_Chemical_Potential_ev	-5.391
PM7_Electronigativity_ev	5.391
PM7_Back_Donation_Energy_ev	-1.00275
PM7_Electrophilicity_ev	3.622897157816006
OPENEYE_Name	~{N}-[(1~{S},3~{S})-1-[3-(4-acetylphenoxy)propyl]pyrrolidin-3-yl]-4-cyano-benzenesulfonamide
SMILES	C(#N)c1ccc(cc1)S(=O)(=O)NC2CCN(C2)CCCOc3ccc(cc3)C(=O)C
Canonical_SMILES	N#Cc1ccc(cc1)S(=O)(=O)N[C@H]1CCN(C1)CCCOc1ccc(cc1)C(=O)C
InChI	1/C22H25N3O4S/c1-17(26)19-5-7-21(8-6-19)29-14-2-12-25-13-11-20(16-25)24-30(27,28)22-9-3-18(15-23)4-10-22/h3-10,20,24H,2,11-14,16H2,1H3
InChI_3D	1S/C22H25N3O4S/c1-17(26)19-5-7-21(8-6-19)29-14-2-12-25-13-11-20(16-25)24-30(27,28)22-9-3-18(15-23)4-10-22/h3-10,20,24H,2,11-14,16H2,1H3/t20-/m0/s1
AuxInfo	1/0/N:19,20,2,3,4,5,6,7,8,9,15,21,16,22,1,17,14,10,11,18,12,13,23,25,24,26,27,28,29,30/E:(3,4)(5,6)(7,8)(9,10)(27,28)/CRV:30.6/rA:55cCCCCCCCCCCCCCCCCCCCCCCNNNOOOOSHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;d4;s5;d2;s3;s1s2d3;s4d5;s6d7;s8d9;s11;;s15;;s15s17;s14;;s20;s20;t1;s16s17s21;s18;d14;;;s12s22;s13s25d27d28;s2;s3;s4;s5;s6;s7;s8;s9;s15;s15;s16;s16;s17;s17;s18;s19;s19;s19;s20;s20;s21;s21;s22;s22;s25;/rC:4.2533,-5.1343,0;4.6183,-3.4426,0;2.9674,-3.9761,0;3.1039,6.0518,0;2.2341,7.553,0;2.2341,5.5478,0;1.3643,7.0491,0;4.3092,-2.4861,0;2.6583,-3.0196,0;3.9458,-4.1827,0;3.0995,7.0518,0;1.3599,6.0439,0;3.3276,-2.2697,0;3.9647,7.5531,0;;-.3065,.9518,0;1.3133,.9518,0;1.0015,0,0;4.8315,7.0544,0;.4977,3.5426,0;.4993,2.5426,0;.4962,4.5426,0;4.5608,-6.0858,0;.5008,1.5426,0;2.7127,-.3666,0;3.9632,8.5531,0;3.9717,-1.0107,0;2.0686,-1.6256,0;.4947,5.5426,0;3.0202,-1.3182,0;5.1071,-3.548,0;2.6327,-4.3476,0;3.5377,5.803,0;2.2341,8.053,0;2.2364,5.0478,0;.9317,7.2997,0;4.6455,-2.116,0;2.1691,-2.9163,0;.0518,-.4973,0;-.4893,-.1031,0;-.7634,.7487,0;-.5571,1.3845,0;1.5638,1.3845,0;1.7697,.7476,0;.9488,-.4972,0;4.5822,6.621,0;5.0809,7.4878,0;5.2649,6.8051,0;-.0023,3.5418,0;.9977,3.5434,0;.9993,2.5434,0;-.0007,2.5418,0;-.0038,4.5418,0;.9962,4.5434,0;3.0478,.0044,0;
Duplicates	CHEMBL102840_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102750-0000102999/CHEMBL102840_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102750-0000102999/CHEMBL102840_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102750-0000102999/CHEMBL102840_p0.sdf