CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL102840_p7 (2951)

Formula C₂₂H₂₆N₃O₄S

MW 428.53

InChIKey DIEXZKWJXAPYGJ-GLVRIHHGNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 56

Number_Heavy_Atoms 30

Number_Rings 3

Number_Bonds 58

Rotat_Bonds 9

Unbranched_Chain 4

Chiral_Centers 1

ONatoms 7

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 2.47

logP 4.20638

PSA 109.08

MR 117.762

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 77.57231

PM7_Total_Energy_ev -4961.72733

PM7_Electronic_Energy_ev -40892.16876

PM7_Dipole_Debye 18.49624

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.685

PM7_LUMO_Energy_ev -4.153

PM7_COSMO_Area_square_ang 449

PM7_COSMO_Volue_cubic_ang 513.49

PM7_Electron_Affinity_ev 4.153

PM7_Ionization_Energy_ev 11.685

PM7_Energy_Gap_ev 7.532

PM7_Global_Hardness_ev 3.766

PM7_Global_Softness_ev 0.2655337227827934

PM7_Chemical_Potential_ev -7.919

PM7_Electronigativity_ev 7.919

PM7_Back_Donation_Energy_ev -0.9415

PM7_Electrophilicity_ev 8.325884360063728

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

SMILES C(#N)c1ccc(cc1)S(=O)(=O)NC2CC[NH+](C2)CCCOc3ccc(cc3)C(=O)C

Canonical_SMILES N#Cc1ccc(cc1)S(=O)(=O)N[C@H]1CC[N@H+](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/p+1/fC22H26N3O4S/h25H/q+1

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/p+1/t20-/m0/s1

AuxInfo 1/1/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)/F:m/E:m/CRV:30.6/rA:56cCCCCCCCCCCCCCCCCCCCCCCNN+NOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s24;/rC:4.2533,-5.1343,0;4.6183,-3.4426,0;2.9674,-3.9761,0;-1.0882,7.1909,0;-2.7395,7.7235,0;-1.3968,6.2343,0;-3.048,6.7668,0;4.3092,-2.4861,0;2.6583,-3.0196,0;3.9458,-4.1827,0;-1.7612,7.9307,0;-2.3783,6.0174,0;3.3276,-2.2697,0;-1.4542,8.8824,0;;-.3065,.9518,0;1.3133,.9518,0;1.0015,0,0;-2.1249,9.6241,0;-1.3437,3.5823,0;-.673,2.8406,0;-2.0145,4.3239,0;4.5608,-6.0858,0;.5008,1.5426,0;2.7127,-.3666,0;-.4765,9.0925,0;3.9717,-1.0107,0;2.0686,-1.6256,0;-2.6852,5.0656,0;3.0202,-1.3182,0;5.1071,-3.548,0;2.6327,-4.3476,0;-.5996,7.2967,0;-3.0743,8.0948,0;-1.0603,5.8644,0;-3.5372,6.6633,0;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;-2.4958,9.2888,0;-1.7541,9.9595,0;-2.4603,9.995,0;-1.7146,3.2469,0;-.9729,3.9176,0;-.3021,3.1759,0;-1.0438,2.5052,0;-2.3853,3.9886,0;-1.6436,4.6593,0;3.0478,.0044,0;.835,1.9145,0;

Duplicates CHEMBL102840_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102750-0000102999/CHEMBL102840_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102750-0000102999/CHEMBL102840_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102750-0000102999/CHEMBL102840_p7.sdf

Formula	C₂₂H₂₆N₃O₄S
MW	428.53
InChIKey	DIEXZKWJXAPYGJ-GLVRIHHGNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	56
Number_Heavy_Atoms	30
Number_Rings	3
Number_Bonds	58
Rotat_Bonds	9
Unbranched_Chain	4
Chiral_Centers	1
ONatoms	7
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	2.47
logP	4.20638
PSA	109.08
MR	117.762
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	77.57231
PM7_Total_Energy_ev	-4961.72733
PM7_Electronic_Energy_ev	-40892.16876
PM7_Dipole_Debye	18.49624
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.685
PM7_LUMO_Energy_ev	-4.153
PM7_COSMO_Area_square_ang	449
PM7_COSMO_Volue_cubic_ang	513.49
PM7_Electron_Affinity_ev	4.153
PM7_Ionization_Energy_ev	11.685
PM7_Energy_Gap_ev	7.532
PM7_Global_Hardness_ev	3.766
PM7_Global_Softness_ev	0.2655337227827934
PM7_Chemical_Potential_ev	-7.919
PM7_Electronigativity_ev	7.919
PM7_Back_Donation_Energy_ev	-0.9415
PM7_Electrophilicity_ev	8.325884360063728
OPENEYE_Name	~{N}-[(1~{S},3~{S})-1-[3-(4-acetylphenoxy)propyl]pyrrolidin-1-ium-3-yl]-4-cyano-benzenesulfonamide
SMILES	C(#N)c1ccc(cc1)S(=O)(=O)NC2CC[NH+](C2)CCCOc3ccc(cc3)C(=O)C
Canonical_SMILES	N#Cc1ccc(cc1)S(=O)(=O)N[C@H]1CC[N@H+](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/p+1/fC22H26N3O4S/h25H/q+1
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/p+1/t20-/m0/s1
AuxInfo	1/1/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)/F:m/E:m/CRV:30.6/rA:56cCCCCCCCCCCCCCCCCCCCCCCNN+NOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s24;/rC:4.2533,-5.1343,0;4.6183,-3.4426,0;2.9674,-3.9761,0;-1.0882,7.1909,0;-2.7395,7.7235,0;-1.3968,6.2343,0;-3.048,6.7668,0;4.3092,-2.4861,0;2.6583,-3.0196,0;3.9458,-4.1827,0;-1.7612,7.9307,0;-2.3783,6.0174,0;3.3276,-2.2697,0;-1.4542,8.8824,0;;-.3065,.9518,0;1.3133,.9518,0;1.0015,0,0;-2.1249,9.6241,0;-1.3437,3.5823,0;-.673,2.8406,0;-2.0145,4.3239,0;4.5608,-6.0858,0;.5008,1.5426,0;2.7127,-.3666,0;-.4765,9.0925,0;3.9717,-1.0107,0;2.0686,-1.6256,0;-2.6852,5.0656,0;3.0202,-1.3182,0;5.1071,-3.548,0;2.6327,-4.3476,0;-.5996,7.2967,0;-3.0743,8.0948,0;-1.0603,5.8644,0;-3.5372,6.6633,0;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;-2.4958,9.2888,0;-1.7541,9.9595,0;-2.4603,9.995,0;-1.7146,3.2469,0;-.9729,3.9176,0;-.3021,3.1759,0;-1.0438,2.5052,0;-2.3853,3.9886,0;-1.6436,4.6593,0;3.0478,.0044,0;.835,1.9145,0;
Duplicates	CHEMBL102840_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102750-0000102999/CHEMBL102840_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102750-0000102999/CHEMBL102840_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102750-0000102999/CHEMBL102840_p7.sdf