CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL101691_p7 (1817)

Formula C₂₃H₂₉N₂O₄S

MW 429.55

InChIKey INULYJUFVOFQOR-PWIZSJHANA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 59

Number_Heavy_Atoms 30

Number_Rings 4

Number_Bonds 62

Rotat_Bonds 10

Unbranched_Chain 4

Chiral_Centers 1

ONatoms 6

HB_Donor 2

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 3.11

logP 4.7248

PSA 85.29

MR 120.547

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 61.92288

PM7_Total_Energy_ev -4938.7043

PM7_Electronic_Energy_ev -44206.96181

PM7_Dipole_Debye 17.27284

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.771

PM7_LUMO_Energy_ev -3.822

PM7_COSMO_Area_square_ang 415.33

PM7_COSMO_Volue_cubic_ang 529.02

PM7_Electron_Affinity_ev 3.822

PM7_Ionization_Energy_ev 11.771

PM7_Energy_Gap_ev 7.949

PM7_Global_Hardness_ev 3.9745

PM7_Global_Softness_ev 0.2516039753428104

PM7_Chemical_Potential_ev -7.7965

PM7_Electronigativity_ev 7.7965

PM7_Back_Donation_Energy_ev -0.993625

PM7_Electrophilicity_ev 7.646925682475783

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

SMILES c1ccc(cc1)S(=O)(=O)NC2CC[NH+](C2)CCCOc3ccc(cc3)C(=O)C4CC4

Canonical_SMILES O=C(c1ccc(cc1)OCCC[N@H+]1CC[C@@H](C1)NS(=O)(=O)c1ccccc1)C1CC1

InChI 1/C23H28N2O4S/c26-23(18-7-8-18)19-9-11-21(12-10-19)29-16-4-14-25-15-13-20(17-25)24-30(27,28)22-5-2-1-3-6-22/h1-3,5-6,9-12,18,20,24H,4,7-8,13-17H2/p+1/fC23H29N2O4S/h25H/q+1

InChI_3D 1S/C23H28N2O4S/c26-23(18-7-8-18)19-9-11-21(12-10-19)29-16-4-14-25-15-13-20(17-25)24-30(27,28)22-5-2-1-3-6-22/h1-3,5-6,9-12,18,20,24H,4,7-8,13-17H2/p+1/t20-/m0/s1

AuxInfo 1/1/N:1,2,3,21,8,9,14,15,4,5,6,7,16,22,17,23,18,19,10,20,11,12,13,25,24,26,27,28,29,30/E:(2,3)(5,6)(7,8)(9,10)(11,12)(27,28)/F:m/E:m/CRV:30.6/rA:59cCCCCCCCCCCCCCCCCCCCCCCCN+NOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;d4;s5;s2;d3;s4d5;s6d7;d8s9;s10;;s14;;s16;;s13s14s15;s16s18;;s21;s21;s17s18s22;s20;d13;;;s11s23;s12s25d27d28;s1;s2;s3;s4;s5;s6;s7;s8;s9;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s20;s21;s21;s22;s22;s23;s23;s25;s24;/rC:3.9458,-4.1827,0;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;-1.7612,7.9307,0;-2.3783,6.0174,0;3.3276,-2.2697,0;-1.4542,8.8824,0;-1.5104,10.4154,0;-2.5009,10.5528,0;;-.3065,.9518,0;1.3133,.9518,0;-2.1249,9.6241,0;1.0015,0,0;-1.3437,3.5823,0;-.673,2.8406,0;-2.0145,4.3239,0;.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;4.0996,-4.6585,0;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;-1.3569,10.8913,0;-1.0683,10.1818,0;-2.9899,10.4483,0;-2.5191,11.0525,0;.0518,-.4973,0;-.4893,-.1031,0;-.7634,.7487,0;-.5571,1.3845,0;1.5638,1.3845,0;1.7697,.7476,0;-2.5486,9.3586,0;.9488,-.4972,0;-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 CHEMBL101691_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101500-0000101749/CHEMBL101691_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101500-0000101749/CHEMBL101691_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101500-0000101749/CHEMBL101691_p7.sdf

Formula	C₂₃H₂₉N₂O₄S
MW	429.55
InChIKey	INULYJUFVOFQOR-PWIZSJHANA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	59
Number_Heavy_Atoms	30
Number_Rings	4
Number_Bonds	62
Rotat_Bonds	10
Unbranched_Chain	4
Chiral_Centers	1
ONatoms	6
HB_Donor	2
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	3.11
logP	4.7248
PSA	85.29
MR	120.547
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	61.92288
PM7_Total_Energy_ev	-4938.7043
PM7_Electronic_Energy_ev	-44206.96181
PM7_Dipole_Debye	17.27284
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.771
PM7_LUMO_Energy_ev	-3.822
PM7_COSMO_Area_square_ang	415.33
PM7_COSMO_Volue_cubic_ang	529.02
PM7_Electron_Affinity_ev	3.822
PM7_Ionization_Energy_ev	11.771
PM7_Energy_Gap_ev	7.949
PM7_Global_Hardness_ev	3.9745
PM7_Global_Softness_ev	0.2516039753428104
PM7_Chemical_Potential_ev	-7.7965
PM7_Electronigativity_ev	7.7965
PM7_Back_Donation_Energy_ev	-0.993625
PM7_Electrophilicity_ev	7.646925682475783
OPENEYE_Name	~{N}-[(1~{R},3~{S})-1-[3-[4-(cyclopropanecarbonyl)phenoxy]propyl]pyrrolidin-1-ium-3-yl]benzenesulfonamide
SMILES	c1ccc(cc1)S(=O)(=O)NC2CC[NH+](C2)CCCOc3ccc(cc3)C(=O)C4CC4
Canonical_SMILES	O=C(c1ccc(cc1)OCCC[N@H+]1CC[C@@H](C1)NS(=O)(=O)c1ccccc1)C1CC1
InChI	1/C23H28N2O4S/c26-23(18-7-8-18)19-9-11-21(12-10-19)29-16-4-14-25-15-13-20(17-25)24-30(27,28)22-5-2-1-3-6-22/h1-3,5-6,9-12,18,20,24H,4,7-8,13-17H2/p+1/fC23H29N2O4S/h25H/q+1
InChI_3D	1S/C23H28N2O4S/c26-23(18-7-8-18)19-9-11-21(12-10-19)29-16-4-14-25-15-13-20(17-25)24-30(27,28)22-5-2-1-3-6-22/h1-3,5-6,9-12,18,20,24H,4,7-8,13-17H2/p+1/t20-/m0/s1
AuxInfo	1/1/N:1,2,3,21,8,9,14,15,4,5,6,7,16,22,17,23,18,19,10,20,11,12,13,25,24,26,27,28,29,30/E:(2,3)(5,6)(7,8)(9,10)(11,12)(27,28)/F:m/E:m/CRV:30.6/rA:59cCCCCCCCCCCCCCCCCCCCCCCCN+NOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;d4;s5;s2;d3;s4d5;s6d7;d8s9;s10;;s14;;s16;;s13s14s15;s16s18;;s21;s21;s17s18s22;s20;d13;;;s11s23;s12s25d27d28;s1;s2;s3;s4;s5;s6;s7;s8;s9;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s20;s21;s21;s22;s22;s23;s23;s25;s24;/rC:3.9458,-4.1827,0;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;-1.7612,7.9307,0;-2.3783,6.0174,0;3.3276,-2.2697,0;-1.4542,8.8824,0;-1.5104,10.4154,0;-2.5009,10.5528,0;;-.3065,.9518,0;1.3133,.9518,0;-2.1249,9.6241,0;1.0015,0,0;-1.3437,3.5823,0;-.673,2.8406,0;-2.0145,4.3239,0;.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;4.0996,-4.6585,0;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;-1.3569,10.8913,0;-1.0683,10.1818,0;-2.9899,10.4483,0;-2.5191,11.0525,0;.0518,-.4973,0;-.4893,-.1031,0;-.7634,.7487,0;-.5571,1.3845,0;1.5638,1.3845,0;1.7697,.7476,0;-2.5486,9.3586,0;.9488,-.4972,0;-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	CHEMBL101691_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101500-0000101749/CHEMBL101691_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101500-0000101749/CHEMBL101691_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101500-0000101749/CHEMBL101691_p7.sdf