CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL107162_p0 (7620)

Formula C₂₄H₃₀N₂O₅S

MW 458.57

InChIKey WCZJQEWLLYRYTJ-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 62

Number_Heavy_Atoms 32

Number_Rings 4

Number_Bonds 65

Rotat_Bonds 11

Unbranched_Chain 4

Chiral_Centers 1

ONatoms 7

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 2.96

logP 4.5192

PSA 93.32

MR 126.076

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -120.97796

PM7_Total_Energy_ev -5376.62481

PM7_Electronic_Energy_ev -48433.99461

PM7_Dipole_Debye 5.51227

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.322

PM7_LUMO_Energy_ev -0.565

PM7_COSMO_Area_square_ang 445.69

PM7_COSMO_Volue_cubic_ang 565.43

PM7_Electron_Affinity_ev 0.565

PM7_Ionization_Energy_ev 9.322

PM7_Energy_Gap_ev 8.757

PM7_Global_Hardness_ev 4.3785

PM7_Global_Softness_ev 0.2283887175973507

PM7_Chemical_Potential_ev -4.9435

PM7_Electronigativity_ev 4.9435

PM7_Back_Donation_Energy_ev -1.094625

PM7_Electrophilicity_ev 2.790703694187507

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

SMILES c1cc(ccc1C(=O)C2CC2)OCCCN3CCC(C3)NS(=O)(=O)c4ccc(cc4)OC

Canonical_SMILES COc1ccc(cc1)S(=O)(=O)N[C@H]1CCN(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

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/t20-/m0/s1

AuxInfo 1/0/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)/CRV:32.6/rA:62cCCCCCCCCCCCCCCCCCCCCCCCCNNOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;/rC:3.1039,6.0518,0;2.2341,7.553,0;2.2341,5.5478,0;1.3643,7.0491,0;4.6183,-3.4426,0;2.9674,-3.9761,0;4.3092,-2.4861,0;2.6583,-3.0196,0;3.0995,7.0518,0;3.9458,-4.1827,0;1.3599,6.0439,0;3.3276,-2.2697,0;3.9647,7.5531,0;4.9495,8.7293,0;4.3058,9.4946,0;;-.3065,.9518,0;1.3133,.9518,0;3.9632,8.5531,0;1.0015,0,0;3.583,-5.8763,0;.4977,3.5426,0;.4993,2.5426,0;.4962,4.5426,0;.5008,1.5426,0;2.7127,-.3666,0;4.8315,7.0544,0;3.9717,-1.0107,0;2.0686,-1.6256,0;4.2533,-5.1343,0;.4947,5.5426,0;3.0202,-1.3182,0;3.5377,5.803,0;2.2341,8.053,0;2.2364,5.0478,0;.9317,7.2997,0;5.1071,-3.548,0;2.6327,-4.3476,0;4.6455,-2.116,0;2.1691,-2.9163,0;5.3821,8.98,0;5.1214,8.2598,0;3.8727,9.7444,0;4.6269,9.8779,0;.0518,-.4973,0;-.4893,-.1031,0;-.7634,.7487,0;-.5571,1.3845,0;1.5638,1.3845,0;1.7697,.7476,0;3.4707,8.6395,0;.9488,-.4972,0;3.954,-6.2115,0;3.2119,-5.5412,0;3.2478,-6.2474,0;-.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 CHEMBL107162_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107000-0000107249/CHEMBL107162_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107000-0000107249/CHEMBL107162_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107000-0000107249/CHEMBL107162_p0.sdf

Formula	C₂₄H₃₀N₂O₅S
MW	458.57
InChIKey	WCZJQEWLLYRYTJ-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	62
Number_Heavy_Atoms	32
Number_Rings	4
Number_Bonds	65
Rotat_Bonds	11
Unbranched_Chain	4
Chiral_Centers	1
ONatoms	7
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	2.96
logP	4.5192
PSA	93.32
MR	126.076
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-120.97796
PM7_Total_Energy_ev	-5376.62481
PM7_Electronic_Energy_ev	-48433.99461
PM7_Dipole_Debye	5.51227
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.322
PM7_LUMO_Energy_ev	-0.565
PM7_COSMO_Area_square_ang	445.69
PM7_COSMO_Volue_cubic_ang	565.43
PM7_Electron_Affinity_ev	0.565
PM7_Ionization_Energy_ev	9.322
PM7_Energy_Gap_ev	8.757
PM7_Global_Hardness_ev	4.3785
PM7_Global_Softness_ev	0.2283887175973507
PM7_Chemical_Potential_ev	-4.9435
PM7_Electronigativity_ev	4.9435
PM7_Back_Donation_Energy_ev	-1.094625
PM7_Electrophilicity_ev	2.790703694187507
OPENEYE_Name	~{N}-[(1~{S},3~{S})-1-[3-[4-(cyclopropanecarbonyl)phenoxy]propyl]pyrrolidin-3-yl]-4-methoxy-benzenesulfonamide
SMILES	c1cc(ccc1C(=O)C2CC2)OCCCN3CCC(C3)NS(=O)(=O)c4ccc(cc4)OC
Canonical_SMILES	COc1ccc(cc1)S(=O)(=O)N[C@H]1CCN(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
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/t20-/m0/s1
AuxInfo	1/0/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)/CRV:32.6/rA:62cCCCCCCCCCCCCCCCCCCCCCCCCNNOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;/rC:3.1039,6.0518,0;2.2341,7.553,0;2.2341,5.5478,0;1.3643,7.0491,0;4.6183,-3.4426,0;2.9674,-3.9761,0;4.3092,-2.4861,0;2.6583,-3.0196,0;3.0995,7.0518,0;3.9458,-4.1827,0;1.3599,6.0439,0;3.3276,-2.2697,0;3.9647,7.5531,0;4.9495,8.7293,0;4.3058,9.4946,0;;-.3065,.9518,0;1.3133,.9518,0;3.9632,8.5531,0;1.0015,0,0;3.583,-5.8763,0;.4977,3.5426,0;.4993,2.5426,0;.4962,4.5426,0;.5008,1.5426,0;2.7127,-.3666,0;4.8315,7.0544,0;3.9717,-1.0107,0;2.0686,-1.6256,0;4.2533,-5.1343,0;.4947,5.5426,0;3.0202,-1.3182,0;3.5377,5.803,0;2.2341,8.053,0;2.2364,5.0478,0;.9317,7.2997,0;5.1071,-3.548,0;2.6327,-4.3476,0;4.6455,-2.116,0;2.1691,-2.9163,0;5.3821,8.98,0;5.1214,8.2598,0;3.8727,9.7444,0;4.6269,9.8779,0;.0518,-.4973,0;-.4893,-.1031,0;-.7634,.7487,0;-.5571,1.3845,0;1.5638,1.3845,0;1.7697,.7476,0;3.4707,8.6395,0;.9488,-.4972,0;3.954,-6.2115,0;3.2119,-5.5412,0;3.2478,-6.2474,0;-.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	CHEMBL107162_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107000-0000107249/CHEMBL107162_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107000-0000107249/CHEMBL107162_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107000-0000107249/CHEMBL107162_p0.sdf