CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL102925_p7 (3036)

Formula C₂₅H₃₃N₂O₄S

MW 457.61

InChIKey JGRFHTWWWXEAHZ-UJHNYKMONA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 65

Number_Heavy_Atoms 32

Number_Rings 4

Number_Bonds 68

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 3.76

logP 5.2872

PSA 85.29

MR 130.32

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 53.11095

PM7_Total_Energy_ev -5238.73184

PM7_Electronic_Energy_ev -46374.67201

PM7_Dipole_Debye 15.07849

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.594

PM7_LUMO_Energy_ev -3.981

PM7_COSMO_Area_square_ang 486.49

PM7_COSMO_Volue_cubic_ang 563.6

PM7_Electron_Affinity_ev 3.981

PM7_Ionization_Energy_ev 11.594

PM7_Energy_Gap_ev 7.613

PM7_Global_Hardness_ev 3.8065

PM7_Global_Softness_ev 0.2627085248916327

PM7_Chemical_Potential_ev -7.7875

PM7_Electronigativity_ev 7.7875

PM7_Back_Donation_Energy_ev -0.951625

PM7_Electrophilicity_ev 7.965999770130041

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

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

Canonical_SMILES CCc1ccc(cc1)S(=O)(=O)N[C@H]1CC[N@H+](C1)CCCOc1ccc(cc1)C(=O)C1CC1

InChI 1/C25H32N2O4S/c1-2-19-4-12-24(13-5-19)32(29,30)26-22-14-16-27(18-22)15-3-17-31-23-10-8-21(9-11-23)25(28)20-6-7-20/h4-5,8-13,20,22,26H,2-3,6-7,14-18H2,1H3/p+1/fC25H33N2O4S/h27H/q+1

InChI_3D 1S/C25H32N2O4S/c1-2-19-4-12-24(13-5-19)32(29,30)26-22-14-16-27(18-22)15-3-17-31-23-10-8-21(9-11-23)25(28)20-6-7-20/h4-5,8-13,20,22,26H,2-3,6-7,14-18H2,1H3/p+1/t22-/m0/s1

AuxInfo 1/1/N:21,22,23,3,4,14,15,1,2,5,6,7,8,16,24,17,25,18,10,19,9,20,11,12,13,27,26,28,29,30,31,32/E:(4,5)(6,7)(8,9)(10,11)(12,13)(29,30)/F:m/E:m/CRV:32.6/rA:65cCCCCCCCCCCCCCCCCCCCCCCCCCN+NOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;d1;s2;d3;s4;s1d2;s3d4;s5d6;s7d8;s9;;s14;;s16;;s13s14s15;s16s18;;s10s21;;s23;s23;s17s18s24;s20;d13;;;s11s25;s12s27d29d30;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;s25;s25;s27;s26;/rC:-1.0882,7.1909,0;-2.7395,7.7235,0;5.8582,.5106,0;6.3917,-1.1403,0;-1.3968,6.2343,0;-3.048,6.7668,0;4.9017,.2015,0;5.4352,-1.4494,0;-1.7612,7.9307,0;6.5984,-.1619,0;-2.3783,6.0174,0;4.6854,-.7801,0;-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;8.5015,.4531,0;7.5499,.1456,0;-1.3437,3.5823,0;-.673,2.8406,0;-2.0145,4.3239,0;.5008,1.5426,0;2.7127,-.3666,0;-.4765,9.0925,0;2.0686,-1.6256,0;3.3276,-2.2697,0;-2.6852,5.0656,0;3.0202,-1.3182,0;-.5996,7.2967,0;-3.0743,8.0948,0;5.9637,.9994,0;6.7632,-1.475,0;-1.0603,5.8644,0;-3.5372,6.6633,0;4.5317,.5378,0;5.3319,-1.9386,0;-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;8.6552,-.0227,0;8.3477,.9289,0;8.9773,.6068,0;7.7037,-.3302,0;7.3962,.6214,0;-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;3.0478,.0044,0;.835,1.9145,0;

Duplicates CHEMBL102925_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102750-0000102999/CHEMBL102925_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102750-0000102999/CHEMBL102925_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102750-0000102999/CHEMBL102925_p7.sdf

Formula	C₂₅H₃₃N₂O₄S
MW	457.61
InChIKey	JGRFHTWWWXEAHZ-UJHNYKMONA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	65
Number_Heavy_Atoms	32
Number_Rings	4
Number_Bonds	68
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	3.76
logP	5.2872
PSA	85.29
MR	130.32
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	53.11095
PM7_Total_Energy_ev	-5238.73184
PM7_Electronic_Energy_ev	-46374.67201
PM7_Dipole_Debye	15.07849
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.594
PM7_LUMO_Energy_ev	-3.981
PM7_COSMO_Area_square_ang	486.49
PM7_COSMO_Volue_cubic_ang	563.6
PM7_Electron_Affinity_ev	3.981
PM7_Ionization_Energy_ev	11.594
PM7_Energy_Gap_ev	7.613
PM7_Global_Hardness_ev	3.8065
PM7_Global_Softness_ev	0.2627085248916327
PM7_Chemical_Potential_ev	-7.7875
PM7_Electronigativity_ev	7.7875
PM7_Back_Donation_Energy_ev	-0.951625
PM7_Electrophilicity_ev	7.965999770130041
OPENEYE_Name	~{N}-[(1~{S},3~{S})-1-[3-[4-(cyclopropanecarbonyl)phenoxy]propyl]pyrrolidin-1-ium-3-yl]-4-ethyl-benzenesulfonamide
SMILES	c1cc(ccc1C(=O)C2CC2)OCCC[NH+]3CCC(C3)NS(=O)(=O)c4ccc(cc4)CC
Canonical_SMILES	CCc1ccc(cc1)S(=O)(=O)N[C@H]1CC[N@H+](C1)CCCOc1ccc(cc1)C(=O)C1CC1
InChI	1/C25H32N2O4S/c1-2-19-4-12-24(13-5-19)32(29,30)26-22-14-16-27(18-22)15-3-17-31-23-10-8-21(9-11-23)25(28)20-6-7-20/h4-5,8-13,20,22,26H,2-3,6-7,14-18H2,1H3/p+1/fC25H33N2O4S/h27H/q+1
InChI_3D	1S/C25H32N2O4S/c1-2-19-4-12-24(13-5-19)32(29,30)26-22-14-16-27(18-22)15-3-17-31-23-10-8-21(9-11-23)25(28)20-6-7-20/h4-5,8-13,20,22,26H,2-3,6-7,14-18H2,1H3/p+1/t22-/m0/s1
AuxInfo	1/1/N:21,22,23,3,4,14,15,1,2,5,6,7,8,16,24,17,25,18,10,19,9,20,11,12,13,27,26,28,29,30,31,32/E:(4,5)(6,7)(8,9)(10,11)(12,13)(29,30)/F:m/E:m/CRV:32.6/rA:65cCCCCCCCCCCCCCCCCCCCCCCCCCN+NOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;d1;s2;d3;s4;s1d2;s3d4;s5d6;s7d8;s9;;s14;;s16;;s13s14s15;s16s18;;s10s21;;s23;s23;s17s18s24;s20;d13;;;s11s25;s12s27d29d30;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;s25;s25;s27;s26;/rC:-1.0882,7.1909,0;-2.7395,7.7235,0;5.8582,.5106,0;6.3917,-1.1403,0;-1.3968,6.2343,0;-3.048,6.7668,0;4.9017,.2015,0;5.4352,-1.4494,0;-1.7612,7.9307,0;6.5984,-.1619,0;-2.3783,6.0174,0;4.6854,-.7801,0;-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;8.5015,.4531,0;7.5499,.1456,0;-1.3437,3.5823,0;-.673,2.8406,0;-2.0145,4.3239,0;.5008,1.5426,0;2.7127,-.3666,0;-.4765,9.0925,0;2.0686,-1.6256,0;3.3276,-2.2697,0;-2.6852,5.0656,0;3.0202,-1.3182,0;-.5996,7.2967,0;-3.0743,8.0948,0;5.9637,.9994,0;6.7632,-1.475,0;-1.0603,5.8644,0;-3.5372,6.6633,0;4.5317,.5378,0;5.3319,-1.9386,0;-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;8.6552,-.0227,0;8.3477,.9289,0;8.9773,.6068,0;7.7037,-.3302,0;7.3962,.6214,0;-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;3.0478,.0044,0;.835,1.9145,0;
Duplicates	CHEMBL102925_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102750-0000102999/CHEMBL102925_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102750-0000102999/CHEMBL102925_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102750-0000102999/CHEMBL102925_p7.sdf