CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL105071_p7 (5271)

Formula C₂₇H₃₇N₂O₄S

MW 485.66

InChIKey BTXYSVCTMDAUJN-GLDRMIPWNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 71

Number_Heavy_Atoms 34

Number_Rings 4

Number_Bonds 74

Rotat_Bonds 11

Unbranched_Chain 4

Chiral_Centers 1

ONatoms 6

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 4.68

logP 6.0223

PSA 85.29

MR 139.817

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 43.18148

PM7_Total_Energy_ev -5538.60289

PM7_Electronic_Energy_ev -51766.76834

PM7_Dipole_Debye 17.57103

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.597

PM7_LUMO_Energy_ev -3.973

PM7_COSMO_Area_square_ang 511.6

PM7_COSMO_Volue_cubic_ang 612.55

PM7_Electron_Affinity_ev 3.973

PM7_Ionization_Energy_ev 11.597

PM7_Energy_Gap_ev 7.624

PM7_Global_Hardness_ev 3.812

PM7_Global_Softness_ev 0.2623294858342078

PM7_Chemical_Potential_ev -7.785

PM7_Electronigativity_ev 7.785

PM7_Back_Donation_Energy_ev -0.953

PM7_Electrophilicity_ev 7.949399921301154

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

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

Canonical_SMILES O=C(c1ccc(cc1)OCCC[N@@H+]1CC[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/p+1/fC27H37N2O4S/h29H/q+1

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/p+1/t23-/m0/s1

AuxInfo 1/1/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)/F:m/E:m/CRV:34.6/rA:71cCCCCCCCCCCCCCCCCCCCCCCCCCCCN+NOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s28;/rC:-1.0882,7.1909,0;-2.7395,7.7235,0;4.4112,.4371,0;4.9447,-1.2138,0;-1.3968,6.2343,0;-3.048,6.7668,0;3.4547,.128,0;3.9882,-1.5229,0;-1.7612,7.9307,0;5.1514,-.2354,0;-2.3783,6.0174,0;3.2384,-.8536,0;-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;7.1241,-.6488,0;6.5091,1.2543,0;7.7681,.6102,0;-1.3437,3.5823,0;-.673,2.8406,0;-2.0145,4.3239,0;6.8166,.3027,0;.5008,1.5426,0;1.9793,-.2095,0;-.4765,9.0925,0;1.3352,-1.4685,0;2.5943,-2.1126,0;-2.6852,5.0656,0;2.2868,-1.161,0;-.5996,7.2967,0;-3.0743,8.0948,0;4.5167,.9259,0;5.3162,-1.5485,0;-1.0603,5.8644,0;-3.5372,6.6633,0;3.0847,.4643,0;3.8849,-2.0121,0;-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;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;-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;2.3145,.1615,0;.835,1.9145,0;

Duplicates CHEMBL105071_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105000-0000105249/CHEMBL105071_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105000-0000105249/CHEMBL105071_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105000-0000105249/CHEMBL105071_p7.sdf

Formula	C₂₇H₃₇N₂O₄S
MW	485.66
InChIKey	BTXYSVCTMDAUJN-GLDRMIPWNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	71
Number_Heavy_Atoms	34
Number_Rings	4
Number_Bonds	74
Rotat_Bonds	11
Unbranched_Chain	4
Chiral_Centers	1
ONatoms	6
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	4.68
logP	6.0223
PSA	85.29
MR	139.817
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	43.18148
PM7_Total_Energy_ev	-5538.60289
PM7_Electronic_Energy_ev	-51766.76834
PM7_Dipole_Debye	17.57103
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.597
PM7_LUMO_Energy_ev	-3.973
PM7_COSMO_Area_square_ang	511.6
PM7_COSMO_Volue_cubic_ang	612.55
PM7_Electron_Affinity_ev	3.973
PM7_Ionization_Energy_ev	11.597
PM7_Energy_Gap_ev	7.624
PM7_Global_Hardness_ev	3.812
PM7_Global_Softness_ev	0.2623294858342078
PM7_Chemical_Potential_ev	-7.785
PM7_Electronigativity_ev	7.785
PM7_Back_Donation_Energy_ev	-0.953
PM7_Electrophilicity_ev	7.949399921301154
OPENEYE_Name	4-~{tert}-butyl-~{N}-[(1~{S},3~{S})-1-[3-[4-(cyclopropanecarbonyl)phenoxy]propyl]pyrrolidin-1-ium-3-yl]benzenesulfonamide
SMILES	c1cc(ccc1C(=O)C2CC2)OCCC[NH+]3CCC(C3)NS(=O)(=O)c4ccc(cc4)C(C)(C)C
Canonical_SMILES	O=C(c1ccc(cc1)OCCC[N@@H+]1CC[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/p+1/fC27H37N2O4S/h29H/q+1
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/p+1/t23-/m0/s1
AuxInfo	1/1/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)/F:m/E:m/CRV:34.6/rA:71cCCCCCCCCCCCCCCCCCCCCCCCCCCCN+NOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s28;/rC:-1.0882,7.1909,0;-2.7395,7.7235,0;4.4112,.4371,0;4.9447,-1.2138,0;-1.3968,6.2343,0;-3.048,6.7668,0;3.4547,.128,0;3.9882,-1.5229,0;-1.7612,7.9307,0;5.1514,-.2354,0;-2.3783,6.0174,0;3.2384,-.8536,0;-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;7.1241,-.6488,0;6.5091,1.2543,0;7.7681,.6102,0;-1.3437,3.5823,0;-.673,2.8406,0;-2.0145,4.3239,0;6.8166,.3027,0;.5008,1.5426,0;1.9793,-.2095,0;-.4765,9.0925,0;1.3352,-1.4685,0;2.5943,-2.1126,0;-2.6852,5.0656,0;2.2868,-1.161,0;-.5996,7.2967,0;-3.0743,8.0948,0;4.5167,.9259,0;5.3162,-1.5485,0;-1.0603,5.8644,0;-3.5372,6.6633,0;3.0847,.4643,0;3.8849,-2.0121,0;-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;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;-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;2.3145,.1615,0;.835,1.9145,0;
Duplicates	CHEMBL105071_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105000-0000105249/CHEMBL105071_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105000-0000105249/CHEMBL105071_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105000-0000105249/CHEMBL105071_p7.sdf