CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5196950_p7 (2539798)

Formula C₂₄H₃₃FN₃O₃S

MW 462.6

InChIKey FQECOCALHCNFGT-FVXLOGGYNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 65

Number_Heavy_Atoms 32

Number_Rings 4

Number_Bonds 68

Rotat_Bonds 8

Unbranched_Chain 3

Chiral_Centers 1

ONatoms 6

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 3.98

logP 4.8256

PSA 62.67

MR 136.269

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 31.69549

PM7_Total_Energy_ev -5473.0434

PM7_Electronic_Energy_ev -49723.50144

PM7_Dipole_Debye 8.33524

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.837

PM7_LUMO_Energy_ev -3.338

PM7_COSMO_Area_square_ang 458.66

PM7_COSMO_Volue_cubic_ang 557.33

PM7_Electron_Affinity_ev 3.338

PM7_Ionization_Energy_ev 10.837

PM7_Energy_Gap_ev 7.499

PM7_Global_Hardness_ev 3.7495

PM7_Global_Softness_ev 0.26670222696359513

PM7_Chemical_Potential_ev -7.0875

PM7_Electronigativity_ev 7.0875

PM7_Back_Donation_Energy_ev -0.937375

PM7_Electrophilicity_ev 6.698580644085878

OPENEYE_Name 1-[3-[(1~{S},2~{S})-1-(2-fluorophenyl)sulfonylpyrrolidin-2-yl]propyl]-4-(2-methoxyphenyl)piperazin-1-ium

SMILES c1ccc(c(c1)N2CC[NH+](CC2)CCCC3CCCN3S(=O)(=O)c4ccccc4F)OC

Canonical_SMILES COc1ccccc1N1CC[NH+](CC1)CCC[C@H]1CCCN1S(=O)(=O)c1ccccc1F

InChI 1/C24H32FN3O3S/c1-31-23-12-4-3-11-22(23)27-18-16-26(17-19-27)14-6-8-20-9-7-15-28(20)32(29,30)24-13-5-2-10-21(24)25/h2-5,10-13,20H,6-9,14-19H2,1H3/p+1/fC24H33FN3O3S/h26H/q+1

InChI_3D 1S/C24H32FN3O3S/c1-31-23-12-4-3-11-22(23)27-18-16-26(17-19-27)14-6-8-20-9-7-15-28(20)32(29,30)24-13-5-2-10-21(24)25/h2-5,10-13,20H,6-9,14-19H2,1H3/p+1/t20-/m0/s1

AuxInfo 1/1/N:21,3,1,2,4,23,13,22,14,7,5,6,8,24,15,18,19,16,17,20,11,9,10,12,31,26,25,27,28,29,30,32/E:(16,17)(18,19)(29,30)/F:m/E:m/CRV:32.6/rA:65cCCCCCCCCCCCCCCCCCCCCCCCCNN+NOOOFSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;d3;s1;s2;s3;s4;d5;d6s9;d7;d8s11;;s13;s13;;;s16;s17;s14;;s20;s22;s23;s9s16s17;s18s19s24;s15s20;;;s10s21;s11;s12s27d28d29;s1;s2;s3;s4;s5;s6;s7;s8;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s21;s21;s21;s22;s22;s23;s23;s24;s24;s26;/rC:1.7395,-2.9977,0;.8763,-3.5027,0;-1.2694,9.0484,0;-.6209,8.2871,0;1.7394,-1.9976,0;.0043,-3.0027,0;-2.2539,8.8731,0;-.9604,7.341,0;.8674,-1.4976,0;-.0046,-1.9976,0;-2.5935,7.927,0;-1.9484,7.1561,0;-3.8717,3.2865,0;-2.9296,2.9468,0;-3.8372,4.2858,0;;1.7348,0,0;0,1.0051,0;1.7348,1.0051,0;-2.3134,3.7364,0;-1.7366,-2.0027,0;-1.5486,4.3806,0;-.9043,3.6158,0;-.2601,2.851,0;.8674,-.4976,0;.8674,1.5126,0;-2.8773,4.5677,0;-1.345,5.8771,0;-3.2274,6.5527,0;-.8721,-1.5002,0;-3.578,7.7518,0;-2.2862,6.2149,0;2.1732,-3.2464,0;.8785,-4.0027,0;-1.1005,9.519,0;-.129,8.3768,0;2.172,-1.747,0;-.4272,-3.2553,0;-2.5765,9.2551,0;-.6362,6.9603,0;-3.9916,2.8011,0;-4.3669,3.3554,0;-2.5052,2.6824,0;-3.1478,2.4969,0;-4.3358,4.2497,0;-3.9261,4.7778,0;-.1701,-.4702,0;-.4925,.0864,0;2.2273,.0864,0;1.9049,-.4702,0;-.4922,.9173,0;-.1728,1.4743,0;1.9076,1.4743,0;2.227,.9173,0;-1.9533,3.3895,0;-1.4853,-2.435,0;-1.9879,-1.5704,0;-2.1689,-2.254,0;-1.1662,4.7027,0;-1.8707,4.763,0;-.5219,3.9379,0;-1.2867,3.2937,0;.1223,3.1731,0;-.6425,2.5289,0;1.1895,1.895,0;

Duplicates CHEMBL5196950_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196750-0005196999/CHEMBL5196950_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196750-0005196999/CHEMBL5196950_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196750-0005196999/CHEMBL5196950_p7.sdf

Formula	C₂₄H₃₃FN₃O₃S
MW	462.6
InChIKey	FQECOCALHCNFGT-FVXLOGGYNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	65
Number_Heavy_Atoms	32
Number_Rings	4
Number_Bonds	68
Rotat_Bonds	8
Unbranched_Chain	3
Chiral_Centers	1
ONatoms	6
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	3.98
logP	4.8256
PSA	62.67
MR	136.269
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	31.69549
PM7_Total_Energy_ev	-5473.0434
PM7_Electronic_Energy_ev	-49723.50144
PM7_Dipole_Debye	8.33524
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.837
PM7_LUMO_Energy_ev	-3.338
PM7_COSMO_Area_square_ang	458.66
PM7_COSMO_Volue_cubic_ang	557.33
PM7_Electron_Affinity_ev	3.338
PM7_Ionization_Energy_ev	10.837
PM7_Energy_Gap_ev	7.499
PM7_Global_Hardness_ev	3.7495
PM7_Global_Softness_ev	0.26670222696359513
PM7_Chemical_Potential_ev	-7.0875
PM7_Electronigativity_ev	7.0875
PM7_Back_Donation_Energy_ev	-0.937375
PM7_Electrophilicity_ev	6.698580644085878
OPENEYE_Name	1-[3-[(1~{S},2~{S})-1-(2-fluorophenyl)sulfonylpyrrolidin-2-yl]propyl]-4-(2-methoxyphenyl)piperazin-1-ium
SMILES	c1ccc(c(c1)N2CC[NH+](CC2)CCCC3CCCN3S(=O)(=O)c4ccccc4F)OC
Canonical_SMILES	COc1ccccc1N1CC[NH+](CC1)CCC[C@H]1CCCN1S(=O)(=O)c1ccccc1F
InChI	1/C24H32FN3O3S/c1-31-23-12-4-3-11-22(23)27-18-16-26(17-19-27)14-6-8-20-9-7-15-28(20)32(29,30)24-13-5-2-10-21(24)25/h2-5,10-13,20H,6-9,14-19H2,1H3/p+1/fC24H33FN3O3S/h26H/q+1
InChI_3D	1S/C24H32FN3O3S/c1-31-23-12-4-3-11-22(23)27-18-16-26(17-19-27)14-6-8-20-9-7-15-28(20)32(29,30)24-13-5-2-10-21(24)25/h2-5,10-13,20H,6-9,14-19H2,1H3/p+1/t20-/m0/s1
AuxInfo	1/1/N:21,3,1,2,4,23,13,22,14,7,5,6,8,24,15,18,19,16,17,20,11,9,10,12,31,26,25,27,28,29,30,32/E:(16,17)(18,19)(29,30)/F:m/E:m/CRV:32.6/rA:65cCCCCCCCCCCCCCCCCCCCCCCCCNN+NOOOFSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;d3;s1;s2;s3;s4;d5;d6s9;d7;d8s11;;s13;s13;;;s16;s17;s14;;s20;s22;s23;s9s16s17;s18s19s24;s15s20;;;s10s21;s11;s12s27d28d29;s1;s2;s3;s4;s5;s6;s7;s8;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s21;s21;s21;s22;s22;s23;s23;s24;s24;s26;/rC:1.7395,-2.9977,0;.8763,-3.5027,0;-1.2694,9.0484,0;-.6209,8.2871,0;1.7394,-1.9976,0;.0043,-3.0027,0;-2.2539,8.8731,0;-.9604,7.341,0;.8674,-1.4976,0;-.0046,-1.9976,0;-2.5935,7.927,0;-1.9484,7.1561,0;-3.8717,3.2865,0;-2.9296,2.9468,0;-3.8372,4.2858,0;;1.7348,0,0;0,1.0051,0;1.7348,1.0051,0;-2.3134,3.7364,0;-1.7366,-2.0027,0;-1.5486,4.3806,0;-.9043,3.6158,0;-.2601,2.851,0;.8674,-.4976,0;.8674,1.5126,0;-2.8773,4.5677,0;-1.345,5.8771,0;-3.2274,6.5527,0;-.8721,-1.5002,0;-3.578,7.7518,0;-2.2862,6.2149,0;2.1732,-3.2464,0;.8785,-4.0027,0;-1.1005,9.519,0;-.129,8.3768,0;2.172,-1.747,0;-.4272,-3.2553,0;-2.5765,9.2551,0;-.6362,6.9603,0;-3.9916,2.8011,0;-4.3669,3.3554,0;-2.5052,2.6824,0;-3.1478,2.4969,0;-4.3358,4.2497,0;-3.9261,4.7778,0;-.1701,-.4702,0;-.4925,.0864,0;2.2273,.0864,0;1.9049,-.4702,0;-.4922,.9173,0;-.1728,1.4743,0;1.9076,1.4743,0;2.227,.9173,0;-1.9533,3.3895,0;-1.4853,-2.435,0;-1.9879,-1.5704,0;-2.1689,-2.254,0;-1.1662,4.7027,0;-1.8707,4.763,0;-.5219,3.9379,0;-1.2867,3.2937,0;.1223,3.1731,0;-.6425,2.5289,0;1.1895,1.895,0;
Duplicates	CHEMBL5196950_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196750-0005196999/CHEMBL5196950_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196750-0005196999/CHEMBL5196950_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196750-0005196999/CHEMBL5196950_p7.sdf