CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL105071_p0 (5270)

Formula C₂₇H₃₆N₂O₄S

MW 484.65

InChIKey BTXYSVCTMDAUJN-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 70

Number_Heavy_Atoms 34

Number_Rings 4

Number_Bonds 73

Rotat_Bonds 11

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 4.68

logP 5.8081

PSA 84.09

MR 138.854

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -106.78747

PM7_Total_Energy_ev -5531.6049

PM7_Electronic_Energy_ev -54469.0693

PM7_Dipole_Debye 5.32948

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.299

PM7_LUMO_Energy_ev -0.512

PM7_COSMO_Area_square_ang 463.8

PM7_COSMO_Volue_cubic_ang 626.31

PM7_Electron_Affinity_ev 0.512

PM7_Ionization_Energy_ev 9.299

PM7_Energy_Gap_ev 8.787

PM7_Global_Hardness_ev 4.3935

PM7_Global_Softness_ev 0.22760896779333106

PM7_Chemical_Potential_ev -4.9055

PM7_Electronigativity_ev 4.9055

PM7_Back_Donation_Energy_ev -1.098375

PM7_Electrophilicity_ev 2.7385831626266075

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

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

Canonical_SMILES O=C(c1ccc(cc1)OCCCN1CC[C@@H](C1)NS(=O)(=O)c1ccc(cc1)C(C)(C)C)C1CC1

InChI 1/C27H36N2O4S/c1-27(2,3)22-9-13-25(14-10-22)34(31,32)28-23-15-17-29(19-23)16-4-18-33-24-11-7-21(8-12-24)26(30)20-5-6-20/h7-14,20,23,28H,4-6,15-19H2,1-3H3

InChI_3D 1S/C27H36N2O4S/c1-27(2,3)22-9-13-25(14-10-22)34(31,32)28-23-15-17-29(19-23)16-4-18-33-24-11-7-21(8-12-24)26(30)20-5-6-20/h7-14,20,23,28H,4-6,15-19H2,1-3H3/t23-/m0/s1

AuxInfo 1/0/N:21,22,23,24,14,15,1,2,3,4,5,6,7,8,16,25,17,26,18,19,9,10,20,11,12,13,27,29,28,30,31,32,33,34/E:(1,2,3)(5,6)(7,8)(9,10)(11,12)(13,14)(31,32)/CRV:34.6/rA:70cCCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;d1;s2;d3;s4;s1d2;s3d4;s5d6;s7d8;s9;;s14;;s16;;s13s14s15;s16s18;;;;;s24;s24;s10s21s22s23;s17s18s25;s20;d13;;;s11s26;s12s29d31d32;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;s22;s23;s23;s23;s24;s24;s25;s25;s26;s26;s29;/rC:3.1039,6.0518,0;2.2341,7.553,0;4.4112,.4371,0;4.9447,-1.2138,0;2.2341,5.5478,0;1.3643,7.0491,0;3.4547,.128,0;3.9882,-1.5229,0;3.0995,7.0518,0;5.1514,-.2354,0;1.3599,6.0439,0;3.2384,-.8536,0;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;7.1241,-.6488,0;6.5091,1.2543,0;7.7681,.6102,0;.4977,3.5426,0;.4993,2.5426,0;.4962,4.5426,0;6.8166,.3027,0;.5008,1.5426,0;1.9793,-.2095,0;4.8315,7.0544,0;1.3352,-1.4685,0;2.5943,-2.1126,0;.4947,5.5426,0;2.2868,-1.161,0;3.5377,5.803,0;2.2341,8.053,0;4.5167,.9259,0;5.3162,-1.5485,0;2.2364,5.0478,0;.9317,7.2997,0;3.0847,.4643,0;3.8849,-2.0121,0;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;6.6483,-.8026,0;7.5998,-.4951,0;7.2778,-1.1246,0;6.9849,1.408,0;6.3553,1.73,0;6.0333,1.1005,0;7.9219,.1344,0;7.6144,1.086,0;8.2439,.7639,0;-.0023,3.5418,0;.9977,3.5434,0;.9993,2.5434,0;-.0007,2.5418,0;-.0038,4.5418,0;.9962,4.5434,0;2.3145,.1615,0;

Duplicates CHEMBL105071_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105000-0000105249/CHEMBL105071_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105000-0000105249/CHEMBL105071_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105000-0000105249/CHEMBL105071_p0.sdf

Formula	C₂₇H₃₆N₂O₄S
MW	484.65
InChIKey	BTXYSVCTMDAUJN-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	70
Number_Heavy_Atoms	34
Number_Rings	4
Number_Bonds	73
Rotat_Bonds	11
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	4.68
logP	5.8081
PSA	84.09
MR	138.854
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-106.78747
PM7_Total_Energy_ev	-5531.6049
PM7_Electronic_Energy_ev	-54469.0693
PM7_Dipole_Debye	5.32948
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.299
PM7_LUMO_Energy_ev	-0.512
PM7_COSMO_Area_square_ang	463.8
PM7_COSMO_Volue_cubic_ang	626.31
PM7_Electron_Affinity_ev	0.512
PM7_Ionization_Energy_ev	9.299
PM7_Energy_Gap_ev	8.787
PM7_Global_Hardness_ev	4.3935
PM7_Global_Softness_ev	0.22760896779333106
PM7_Chemical_Potential_ev	-4.9055
PM7_Electronigativity_ev	4.9055
PM7_Back_Donation_Energy_ev	-1.098375
PM7_Electrophilicity_ev	2.7385831626266075
OPENEYE_Name	4-~{tert}-butyl-~{N}-[(1~{S},3~{S})-1-[3-[4-(cyclopropanecarbonyl)phenoxy]propyl]pyrrolidin-3-yl]benzenesulfonamide
SMILES	c1cc(ccc1C(=O)C2CC2)OCCCN3CCC(C3)NS(=O)(=O)c4ccc(cc4)C(C)(C)C
Canonical_SMILES	O=C(c1ccc(cc1)OCCCN1CC[C@@H](C1)NS(=O)(=O)c1ccc(cc1)C(C)(C)C)C1CC1
InChI	1/C27H36N2O4S/c1-27(2,3)22-9-13-25(14-10-22)34(31,32)28-23-15-17-29(19-23)16-4-18-33-24-11-7-21(8-12-24)26(30)20-5-6-20/h7-14,20,23,28H,4-6,15-19H2,1-3H3
InChI_3D	1S/C27H36N2O4S/c1-27(2,3)22-9-13-25(14-10-22)34(31,32)28-23-15-17-29(19-23)16-4-18-33-24-11-7-21(8-12-24)26(30)20-5-6-20/h7-14,20,23,28H,4-6,15-19H2,1-3H3/t23-/m0/s1
AuxInfo	1/0/N:21,22,23,24,14,15,1,2,3,4,5,6,7,8,16,25,17,26,18,19,9,10,20,11,12,13,27,29,28,30,31,32,33,34/E:(1,2,3)(5,6)(7,8)(9,10)(11,12)(13,14)(31,32)/CRV:34.6/rA:70cCCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;d1;s2;d3;s4;s1d2;s3d4;s5d6;s7d8;s9;;s14;;s16;;s13s14s15;s16s18;;;;;s24;s24;s10s21s22s23;s17s18s25;s20;d13;;;s11s26;s12s29d31d32;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;s22;s23;s23;s23;s24;s24;s25;s25;s26;s26;s29;/rC:3.1039,6.0518,0;2.2341,7.553,0;4.4112,.4371,0;4.9447,-1.2138,0;2.2341,5.5478,0;1.3643,7.0491,0;3.4547,.128,0;3.9882,-1.5229,0;3.0995,7.0518,0;5.1514,-.2354,0;1.3599,6.0439,0;3.2384,-.8536,0;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;7.1241,-.6488,0;6.5091,1.2543,0;7.7681,.6102,0;.4977,3.5426,0;.4993,2.5426,0;.4962,4.5426,0;6.8166,.3027,0;.5008,1.5426,0;1.9793,-.2095,0;4.8315,7.0544,0;1.3352,-1.4685,0;2.5943,-2.1126,0;.4947,5.5426,0;2.2868,-1.161,0;3.5377,5.803,0;2.2341,8.053,0;4.5167,.9259,0;5.3162,-1.5485,0;2.2364,5.0478,0;.9317,7.2997,0;3.0847,.4643,0;3.8849,-2.0121,0;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;6.6483,-.8026,0;7.5998,-.4951,0;7.2778,-1.1246,0;6.9849,1.408,0;6.3553,1.73,0;6.0333,1.1005,0;7.9219,.1344,0;7.6144,1.086,0;8.2439,.7639,0;-.0023,3.5418,0;.9977,3.5434,0;.9993,2.5434,0;-.0007,2.5418,0;-.0038,4.5418,0;.9962,4.5434,0;2.3145,.1615,0;
Duplicates	CHEMBL105071_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105000-0000105249/CHEMBL105071_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105000-0000105249/CHEMBL105071_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105000-0000105249/CHEMBL105071_p0.sdf