CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL101691_p0 (1816)

Formula C₂₃H₂₈N₂O₄S

MW 428.55

InChIKey INULYJUFVOFQOR-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 58

Number_Heavy_Atoms 30

Number_Rings 4

Number_Bonds 61

Rotat_Bonds 10

Unbranched_Chain 4

Chiral_Centers 1

ONatoms 6

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 3.11

logP 4.5106

PSA 84.09

MR 119.584

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -80.89146

PM7_Total_Energy_ev -4931.60267

PM7_Electronic_Energy_ev -43791.06529

PM7_Dipole_Debye 9.33846

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.345

PM7_LUMO_Energy_ev -0.484

PM7_COSMO_Area_square_ang 417.36

PM7_COSMO_Volue_cubic_ang 526.51

PM7_Electron_Affinity_ev 0.484

PM7_Ionization_Energy_ev 9.345

PM7_Energy_Gap_ev 8.861

PM7_Global_Hardness_ev 4.4305

PM7_Global_Softness_ev 0.2257081593499605

PM7_Chemical_Potential_ev -4.9145

PM7_Electronigativity_ev 4.9145

PM7_Back_Donation_Energy_ev -1.107625

PM7_Electrophilicity_ev 2.725686745288342

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

SMILES c1ccc(cc1)S(=O)(=O)NC2CCN(C2)CCCOc3ccc(cc3)C(=O)C4CC4

Canonical_SMILES O=C(c1ccc(cc1)OCCCN1CC[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

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/t20-/m0/s1

AuxInfo 1/0/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)/CRV:30.6/rA:58cCCCCCCCCCCCCCCCCCCCCCCCNNOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;/rC:3.9458,-4.1827,0;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;3.0995,7.0518,0;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;.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;.4947,5.5426,0;3.0202,-1.3182,0;4.0996,-4.6585,0;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;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;-.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 CHEMBL101691_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101500-0000101749/CHEMBL101691_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101500-0000101749/CHEMBL101691_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101500-0000101749/CHEMBL101691_p0.sdf

Formula	C₂₃H₂₈N₂O₄S
MW	428.55
InChIKey	INULYJUFVOFQOR-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	58
Number_Heavy_Atoms	30
Number_Rings	4
Number_Bonds	61
Rotat_Bonds	10
Unbranched_Chain	4
Chiral_Centers	1
ONatoms	6
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	3.11
logP	4.5106
PSA	84.09
MR	119.584
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-80.89146
PM7_Total_Energy_ev	-4931.60267
PM7_Electronic_Energy_ev	-43791.06529
PM7_Dipole_Debye	9.33846
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.345
PM7_LUMO_Energy_ev	-0.484
PM7_COSMO_Area_square_ang	417.36
PM7_COSMO_Volue_cubic_ang	526.51
PM7_Electron_Affinity_ev	0.484
PM7_Ionization_Energy_ev	9.345
PM7_Energy_Gap_ev	8.861
PM7_Global_Hardness_ev	4.4305
PM7_Global_Softness_ev	0.2257081593499605
PM7_Chemical_Potential_ev	-4.9145
PM7_Electronigativity_ev	4.9145
PM7_Back_Donation_Energy_ev	-1.107625
PM7_Electrophilicity_ev	2.725686745288342
OPENEYE_Name	~{N}-[(1~{R},3~{S})-1-[3-[4-(cyclopropanecarbonyl)phenoxy]propyl]pyrrolidin-3-yl]benzenesulfonamide
SMILES	c1ccc(cc1)S(=O)(=O)NC2CCN(C2)CCCOc3ccc(cc3)C(=O)C4CC4
Canonical_SMILES	O=C(c1ccc(cc1)OCCCN1CC[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
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/t20-/m0/s1
AuxInfo	1/0/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)/CRV:30.6/rA:58cCCCCCCCCCCCCCCCCCCCCCCCNNOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;/rC:3.9458,-4.1827,0;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;3.0995,7.0518,0;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;.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;.4947,5.5426,0;3.0202,-1.3182,0;4.0996,-4.6585,0;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;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;-.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	CHEMBL101691_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101500-0000101749/CHEMBL101691_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101500-0000101749/CHEMBL101691_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101500-0000101749/CHEMBL101691_p0.sdf