CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL107162_p7 (7621)

Formula C₂₄H₃₁N₂O₅S

MW 459.58

InChIKey WCZJQEWLLYRYTJ-LBZSMSGNNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 63

Number_Heavy_Atoms 32

Number_Rings 4

Number_Bonds 66

Rotat_Bonds 11

Unbranched_Chain 4

Chiral_Centers 1

ONatoms 7

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 2.96

logP 4.7334

PSA 94.52

MR 127.039

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 20.85367

PM7_Total_Energy_ev -5383.64519

PM7_Electronic_Energy_ev -51679.39336

PM7_Dipole_Debye 17.80287

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.782

PM7_LUMO_Energy_ev -3.967

PM7_COSMO_Area_square_ang 419.58

PM7_COSMO_Volue_cubic_ang 570.97

PM7_Electron_Affinity_ev 3.967

PM7_Ionization_Energy_ev 11.782

PM7_Energy_Gap_ev 7.815

PM7_Global_Hardness_ev 3.9075

PM7_Global_Softness_ev 0.2559181062060141

PM7_Chemical_Potential_ev -7.8745

PM7_Electronigativity_ev 7.8745

PM7_Back_Donation_Energy_ev -0.976875

PM7_Electrophilicity_ev 7.934453007037748

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

SMILES c1cc(ccc1C(=O)C2CC2)OCCC[NH+]3CCC(C3)NS(=O)(=O)c4ccc(cc4)OC

Canonical_SMILES COc1ccc(cc1)S(=O)(=O)N[C@H]1CC[N@H+](C1)CCCOc1ccc(cc1)C(=O)C1CC1

InChI 1/C24H30N2O5S/c1-30-21-9-11-23(12-10-21)32(28,29)25-20-13-15-26(17-20)14-2-16-31-22-7-5-19(6-8-22)24(27)18-3-4-18/h5-12,18,20,25H,2-4,13-17H2,1H3/p+1/fC24H31N2O5S/h26H/q+1

InChI_3D 1S/C24H30N2O5S/c1-30-21-9-11-23(12-10-21)32(28,29)25-20-13-15-26(17-20)14-2-16-31-22-7-5-19(6-8-22)24(27)18-3-4-18/h5-12,18,20,25H,2-4,13-17H2,1H3/p+1/t20-/m0/s1

AuxInfo 1/1/N:21,22,14,15,1,2,3,4,5,6,7,8,16,23,17,24,18,19,9,20,10,11,12,13,26,25,27,28,29,30,31,32/E:(3,4)(5,6)(7,8)(9,10)(11,12)(28,29)/F:m/E:m/CRV:32.6/rA:63cCCCCCCCCCCCCCCCCCCCCCCCCN+NOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;d5;s6;s1d2;s5d6;s3d4;s7d8;s9;;s14;;s16;;s13s14s15;s16s18;;;s22;s22;s17s18s23;s20;d13;;;s10s21;s11s24;s12s26d28d29;s1;s2;s3;s4;s5;s6;s7;s8;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s20;s21;s21;s21;s22;s22;s23;s23;s24;s24;s26;s25;/rC:-1.0882,7.1909,0;-2.7395,7.7235,0;-1.3968,6.2343,0;-3.048,6.7668,0;4.6183,-3.4426,0;2.9674,-3.9761,0;4.3092,-2.4861,0;2.6583,-3.0196,0;-1.7612,7.9307,0;3.9458,-4.1827,0;-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;3.583,-5.8763,0;-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;4.2533,-5.1343,0;-2.6852,5.0656,0;3.0202,-1.3182,0;-.5996,7.2967,0;-3.0743,8.0948,0;-1.0603,5.8644,0;-3.5372,6.6633,0;5.1071,-3.548,0;2.6327,-4.3476,0;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;3.954,-6.2115,0;3.2119,-5.5412,0;3.2478,-6.2474,0;-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 CHEMBL107162_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107000-0000107249/CHEMBL107162_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107000-0000107249/CHEMBL107162_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107000-0000107249/CHEMBL107162_p7.sdf

Formula	C₂₄H₃₁N₂O₅S
MW	459.58
InChIKey	WCZJQEWLLYRYTJ-LBZSMSGNNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	63
Number_Heavy_Atoms	32
Number_Rings	4
Number_Bonds	66
Rotat_Bonds	11
Unbranched_Chain	4
Chiral_Centers	1
ONatoms	7
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	2.96
logP	4.7334
PSA	94.52
MR	127.039
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	20.85367
PM7_Total_Energy_ev	-5383.64519
PM7_Electronic_Energy_ev	-51679.39336
PM7_Dipole_Debye	17.80287
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.782
PM7_LUMO_Energy_ev	-3.967
PM7_COSMO_Area_square_ang	419.58
PM7_COSMO_Volue_cubic_ang	570.97
PM7_Electron_Affinity_ev	3.967
PM7_Ionization_Energy_ev	11.782
PM7_Energy_Gap_ev	7.815
PM7_Global_Hardness_ev	3.9075
PM7_Global_Softness_ev	0.2559181062060141
PM7_Chemical_Potential_ev	-7.8745
PM7_Electronigativity_ev	7.8745
PM7_Back_Donation_Energy_ev	-0.976875
PM7_Electrophilicity_ev	7.934453007037748
OPENEYE_Name	~{N}-[(1~{S},3~{S})-1-[3-[4-(cyclopropanecarbonyl)phenoxy]propyl]pyrrolidin-1-ium-3-yl]-4-methoxy-benzenesulfonamide
SMILES	c1cc(ccc1C(=O)C2CC2)OCCC[NH+]3CCC(C3)NS(=O)(=O)c4ccc(cc4)OC
Canonical_SMILES	COc1ccc(cc1)S(=O)(=O)N[C@H]1CC[N@H+](C1)CCCOc1ccc(cc1)C(=O)C1CC1
InChI	1/C24H30N2O5S/c1-30-21-9-11-23(12-10-21)32(28,29)25-20-13-15-26(17-20)14-2-16-31-22-7-5-19(6-8-22)24(27)18-3-4-18/h5-12,18,20,25H,2-4,13-17H2,1H3/p+1/fC24H31N2O5S/h26H/q+1
InChI_3D	1S/C24H30N2O5S/c1-30-21-9-11-23(12-10-21)32(28,29)25-20-13-15-26(17-20)14-2-16-31-22-7-5-19(6-8-22)24(27)18-3-4-18/h5-12,18,20,25H,2-4,13-17H2,1H3/p+1/t20-/m0/s1
AuxInfo	1/1/N:21,22,14,15,1,2,3,4,5,6,7,8,16,23,17,24,18,19,9,20,10,11,12,13,26,25,27,28,29,30,31,32/E:(3,4)(5,6)(7,8)(9,10)(11,12)(28,29)/F:m/E:m/CRV:32.6/rA:63cCCCCCCCCCCCCCCCCCCCCCCCCN+NOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;d5;s6;s1d2;s5d6;s3d4;s7d8;s9;;s14;;s16;;s13s14s15;s16s18;;;s22;s22;s17s18s23;s20;d13;;;s10s21;s11s24;s12s26d28d29;s1;s2;s3;s4;s5;s6;s7;s8;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s20;s21;s21;s21;s22;s22;s23;s23;s24;s24;s26;s25;/rC:-1.0882,7.1909,0;-2.7395,7.7235,0;-1.3968,6.2343,0;-3.048,6.7668,0;4.6183,-3.4426,0;2.9674,-3.9761,0;4.3092,-2.4861,0;2.6583,-3.0196,0;-1.7612,7.9307,0;3.9458,-4.1827,0;-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;3.583,-5.8763,0;-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;4.2533,-5.1343,0;-2.6852,5.0656,0;3.0202,-1.3182,0;-.5996,7.2967,0;-3.0743,8.0948,0;-1.0603,5.8644,0;-3.5372,6.6633,0;5.1071,-3.548,0;2.6327,-4.3476,0;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;3.954,-6.2115,0;3.2119,-5.5412,0;3.2478,-6.2474,0;-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	CHEMBL107162_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107000-0000107249/CHEMBL107162_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107000-0000107249/CHEMBL107162_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107000-0000107249/CHEMBL107162_p7.sdf