CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL101748_p0 (1883)

Formula C₂₄H₂₇N₃O₄S

MW 453.56

InChIKey ICDXLEXUWOLRPG-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 59

Number_Heavy_Atoms 32

Number_Rings 4

Number_Bonds 62

Rotat_Bonds 10

Unbranched_Chain 4

Chiral_Centers 1

ONatoms 7

HB_Donor 1

HB_Acceptor 4

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 2.88

logP 4.38228

PSA 107.88

MR 124.299

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -48.3573

PM7_Total_Energy_ev -5226.54446

PM7_Electronic_Energy_ev -46989.71451

PM7_Dipole_Debye 9.22765

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.284

PM7_LUMO_Energy_ev -1.315

PM7_COSMO_Area_square_ang 434.84

PM7_COSMO_Volue_cubic_ang 559.64

PM7_Electron_Affinity_ev 1.315

PM7_Ionization_Energy_ev 9.284

PM7_Energy_Gap_ev 7.969

PM7_Global_Hardness_ev 3.9845

PM7_Global_Softness_ev 0.25097251850922325

PM7_Chemical_Potential_ev -5.2995

PM7_Electronigativity_ev 5.2995

PM7_Back_Donation_Energy_ev -0.996125

PM7_Electrophilicity_ev 3.5242439766595557

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

SMILES C(#N)c1cccc(c1)S(=O)(=O)NC2CCN(C2)CCCOc3ccc(cc3)C(=O)C4CC4

Canonical_SMILES N#Cc1cccc(c1)S(=O)(=O)N[C@H]1CCN(C1)CCCOc1ccc(cc1)C(=O)C1CC1

InChI 1/C24H27N3O4S/c25-16-18-3-1-4-23(15-18)32(29,30)26-21-11-13-27(17-21)12-2-14-31-22-9-7-20(8-10-22)24(28)19-5-6-19/h1,3-4,7-10,15,19,21,26H,2,5-6,11-14,17H2

InChI_3D 1S/C24H27N3O4S/c25-16-18-3-1-4-23(15-18)32(29,30)26-21-11-13-27(17-21)12-2-14-31-22-9-7-20(8-10-22)24(28)19-5-6-19/h1,3-4,7-10,15,19,21,26H,2,5-6,11-14,17H2/t21-/m0/s1

AuxInfo 1/0/N:2,22,3,8,15,16,4,5,6,7,17,23,18,24,9,1,19,10,20,11,21,12,13,14,25,27,26,28,29,30,31,32/E:(5,6)(7,8)(9,10)(29,30)/CRV:32.6/rA:59cCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;;;d4;s5;s2;;s1s3d9;s4d5;s6d7;d8s9;s11;;s15;;s17;;s14s15s16;s17s19;;s22;s22;t1;s18s19s23;s21;d14;;;s12s24;s13s27d29d30;s2;s3;s4;s5;s6;s7;s8;s9;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s21;s22;s22;s23;s23;s24;s24;s27;/rC:5.5958,-3.6535,0;2.9674,-3.9761,0;3.9458,-4.1827,0;3.1039,6.0518,0;2.2341,7.553,0;2.2341,5.5478,0;1.3643,7.0491,0;2.6583,-3.0196,0;4.3092,-2.4861,0;4.6183,-3.4426,0;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;6.5733,-3.8644,0;.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;2.6327,-4.3476,0;4.0996,-4.6585,0;3.5377,5.803,0;2.2341,8.053,0;2.2364,5.0478,0;.9317,7.2997,0;2.1691,-2.9163,0;4.6455,-2.116,0;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 CHEMBL101748_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101500-0000101749/CHEMBL101748_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101500-0000101749/CHEMBL101748_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101500-0000101749/CHEMBL101748_p0.sdf

Formula	C₂₄H₂₇N₃O₄S
MW	453.56
InChIKey	ICDXLEXUWOLRPG-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	59
Number_Heavy_Atoms	32
Number_Rings	4
Number_Bonds	62
Rotat_Bonds	10
Unbranched_Chain	4
Chiral_Centers	1
ONatoms	7
HB_Donor	1
HB_Acceptor	4
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	2.88
logP	4.38228
PSA	107.88
MR	124.299
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-48.3573
PM7_Total_Energy_ev	-5226.54446
PM7_Electronic_Energy_ev	-46989.71451
PM7_Dipole_Debye	9.22765
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.284
PM7_LUMO_Energy_ev	-1.315
PM7_COSMO_Area_square_ang	434.84
PM7_COSMO_Volue_cubic_ang	559.64
PM7_Electron_Affinity_ev	1.315
PM7_Ionization_Energy_ev	9.284
PM7_Energy_Gap_ev	7.969
PM7_Global_Hardness_ev	3.9845
PM7_Global_Softness_ev	0.25097251850922325
PM7_Chemical_Potential_ev	-5.2995
PM7_Electronigativity_ev	5.2995
PM7_Back_Donation_Energy_ev	-0.996125
PM7_Electrophilicity_ev	3.5242439766595557
OPENEYE_Name	3-cyano-~{N}-[(1~{S},3~{S})-1-[3-[4-(cyclopropanecarbonyl)phenoxy]propyl]pyrrolidin-3-yl]benzenesulfonamide
SMILES	C(#N)c1cccc(c1)S(=O)(=O)NC2CCN(C2)CCCOc3ccc(cc3)C(=O)C4CC4
Canonical_SMILES	N#Cc1cccc(c1)S(=O)(=O)N[C@H]1CCN(C1)CCCOc1ccc(cc1)C(=O)C1CC1
InChI	1/C24H27N3O4S/c25-16-18-3-1-4-23(15-18)32(29,30)26-21-11-13-27(17-21)12-2-14-31-22-9-7-20(8-10-22)24(28)19-5-6-19/h1,3-4,7-10,15,19,21,26H,2,5-6,11-14,17H2
InChI_3D	1S/C24H27N3O4S/c25-16-18-3-1-4-23(15-18)32(29,30)26-21-11-13-27(17-21)12-2-14-31-22-9-7-20(8-10-22)24(28)19-5-6-19/h1,3-4,7-10,15,19,21,26H,2,5-6,11-14,17H2/t21-/m0/s1
AuxInfo	1/0/N:2,22,3,8,15,16,4,5,6,7,17,23,18,24,9,1,19,10,20,11,21,12,13,14,25,27,26,28,29,30,31,32/E:(5,6)(7,8)(9,10)(29,30)/CRV:32.6/rA:59cCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;;;d4;s5;s2;;s1s3d9;s4d5;s6d7;d8s9;s11;;s15;;s17;;s14s15s16;s17s19;;s22;s22;t1;s18s19s23;s21;d14;;;s12s24;s13s27d29d30;s2;s3;s4;s5;s6;s7;s8;s9;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s21;s22;s22;s23;s23;s24;s24;s27;/rC:5.5958,-3.6535,0;2.9674,-3.9761,0;3.9458,-4.1827,0;3.1039,6.0518,0;2.2341,7.553,0;2.2341,5.5478,0;1.3643,7.0491,0;2.6583,-3.0196,0;4.3092,-2.4861,0;4.6183,-3.4426,0;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;6.5733,-3.8644,0;.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;2.6327,-4.3476,0;4.0996,-4.6585,0;3.5377,5.803,0;2.2341,8.053,0;2.2364,5.0478,0;.9317,7.2997,0;2.1691,-2.9163,0;4.6455,-2.116,0;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	CHEMBL101748_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101500-0000101749/CHEMBL101748_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101500-0000101749/CHEMBL101748_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101500-0000101749/CHEMBL101748_p0.sdf