CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5196950_p0 (2539797)

Formula C₂₄H₃₂FN₃O₃S

MW 461.6

InChIKey FQECOCALHCNFGT-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 64

Number_Heavy_Atoms 32

Number_Rings 4

Number_Bonds 67

Rotat_Bonds 8

Unbranched_Chain 3

Chiral_Centers 1

ONatoms 6

HB_Donor 0

HB_Acceptor 2

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 3.98

logP 4.6114

PSA 61.47

MR 135.306

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -97.96197

PM7_Total_Energy_ev -5465.3757

PM7_Electronic_Energy_ev -48782.41122

PM7_Dipole_Debye 2.60955

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.004

PM7_LUMO_Energy_ev -0.736

PM7_COSMO_Area_square_ang 458.28

PM7_COSMO_Volue_cubic_ang 552.75

PM7_Electron_Affinity_ev 0.736

PM7_Ionization_Energy_ev 8.004

PM7_Energy_Gap_ev 7.268

PM7_Global_Hardness_ev 3.634

PM7_Global_Softness_ev 0.275178866263071

PM7_Chemical_Potential_ev -4.37

PM7_Electronigativity_ev 4.37

PM7_Back_Donation_Energy_ev -0.9085

PM7_Electrophilicity_ev 2.6275316455696203

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

SMILES c1ccc(c(c1)N2CCN(CC2)CCCC3CCCN3S(=O)(=O)c4ccccc4F)OC

Canonical_SMILES COc1ccccc1N1CCN(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

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/t20-/m0/s1

AuxInfo 1/0/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)/CRV:32.6/rA:64cCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOFSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;/rC:1.7395,-2.9977,0;.8763,-3.5027,0;4.0882,7.9026,0;4.0937,6.9026,0;1.7394,-1.9976,0;.0043,-3.0027,0;3.2223,8.4029,0;3.2244,6.3978,0;.8674,-1.4976,0;-.0046,-1.9976,0;2.3531,7.8981,0;2.3497,6.8929,0;-1.6142,5.1725,0;-1.1126,4.3057,0;-.944,5.9145,0;;1.7348,0,0;0,1.0051,0;1.7348,1.0051,0;-.1326,4.5126,0;-1.7366,-2.0027,0;.8674,4.5126,0;.8674,3.5126,0;.8674,2.5126,0;.8674,-.4976,0;.8674,1.5126,0;-.0283,5.5118,0;1.9872,5.526,0;.9828,7.2554,0;-.8721,-1.5002,0;1.4872,8.3984,0;1.485,6.3907,0;2.1732,-3.2464,0;.8785,-4.0027,0;4.5205,8.1538,0;4.5277,6.6544,0;2.172,-1.747,0;-.4272,-3.2553,0;3.2217,8.9029,0;3.2272,5.8978,0;-2.0187,4.8785,0;-1.9485,5.5443,0;-.9583,3.8301,0;-1.5693,4.1022,0;-1.3486,6.2082,0;-.6951,6.3482,0;-.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;-.0807,4.0153,0;-1.4853,-2.435,0;-1.9879,-1.5704,0;-2.1689,-2.254,0;1.3674,4.5126,0;.8674,5.0126,0;1.3674,3.5126,0;.3674,3.5126,0;1.3674,2.5126,0;.3674,2.5126,0;

Duplicates CHEMBL5196950_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196750-0005196999/CHEMBL5196950_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196750-0005196999/CHEMBL5196950_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196750-0005196999/CHEMBL5196950_p0.sdf

Formula	C₂₄H₃₂FN₃O₃S
MW	461.6
InChIKey	FQECOCALHCNFGT-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	64
Number_Heavy_Atoms	32
Number_Rings	4
Number_Bonds	67
Rotat_Bonds	8
Unbranched_Chain	3
Chiral_Centers	1
ONatoms	6
HB_Donor	0
HB_Acceptor	2
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	3.98
logP	4.6114
PSA	61.47
MR	135.306
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-97.96197
PM7_Total_Energy_ev	-5465.3757
PM7_Electronic_Energy_ev	-48782.41122
PM7_Dipole_Debye	2.60955
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.004
PM7_LUMO_Energy_ev	-0.736
PM7_COSMO_Area_square_ang	458.28
PM7_COSMO_Volue_cubic_ang	552.75
PM7_Electron_Affinity_ev	0.736
PM7_Ionization_Energy_ev	8.004
PM7_Energy_Gap_ev	7.268
PM7_Global_Hardness_ev	3.634
PM7_Global_Softness_ev	0.275178866263071
PM7_Chemical_Potential_ev	-4.37
PM7_Electronigativity_ev	4.37
PM7_Back_Donation_Energy_ev	-0.9085
PM7_Electrophilicity_ev	2.6275316455696203
OPENEYE_Name	1-[3-[(1~{S},2~{S})-1-(2-fluorophenyl)sulfonylpyrrolidin-2-yl]propyl]-4-(2-methoxyphenyl)piperazine
SMILES	c1ccc(c(c1)N2CCN(CC2)CCCC3CCCN3S(=O)(=O)c4ccccc4F)OC
Canonical_SMILES	COc1ccccc1N1CCN(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
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/t20-/m0/s1
AuxInfo	1/0/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)/CRV:32.6/rA:64cCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOFSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;/rC:1.7395,-2.9977,0;.8763,-3.5027,0;4.0882,7.9026,0;4.0937,6.9026,0;1.7394,-1.9976,0;.0043,-3.0027,0;3.2223,8.4029,0;3.2244,6.3978,0;.8674,-1.4976,0;-.0046,-1.9976,0;2.3531,7.8981,0;2.3497,6.8929,0;-1.6142,5.1725,0;-1.1126,4.3057,0;-.944,5.9145,0;;1.7348,0,0;0,1.0051,0;1.7348,1.0051,0;-.1326,4.5126,0;-1.7366,-2.0027,0;.8674,4.5126,0;.8674,3.5126,0;.8674,2.5126,0;.8674,-.4976,0;.8674,1.5126,0;-.0283,5.5118,0;1.9872,5.526,0;.9828,7.2554,0;-.8721,-1.5002,0;1.4872,8.3984,0;1.485,6.3907,0;2.1732,-3.2464,0;.8785,-4.0027,0;4.5205,8.1538,0;4.5277,6.6544,0;2.172,-1.747,0;-.4272,-3.2553,0;3.2217,8.9029,0;3.2272,5.8978,0;-2.0187,4.8785,0;-1.9485,5.5443,0;-.9583,3.8301,0;-1.5693,4.1022,0;-1.3486,6.2082,0;-.6951,6.3482,0;-.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;-.0807,4.0153,0;-1.4853,-2.435,0;-1.9879,-1.5704,0;-2.1689,-2.254,0;1.3674,4.5126,0;.8674,5.0126,0;1.3674,3.5126,0;.3674,3.5126,0;1.3674,2.5126,0;.3674,2.5126,0;
Duplicates	CHEMBL5196950_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196750-0005196999/CHEMBL5196950_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196750-0005196999/CHEMBL5196950_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196750-0005196999/CHEMBL5196950_p0.sdf