CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5196234_p0 (2538998)

Formula C₂₃H₂₉ClFN₃O₂S

MW 466.01

InChIKey DRSVJAYRMKMIRY-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 60

Number_Heavy_Atoms 31

Number_Rings 4

Number_Bonds 63

Rotat_Bonds 7

Unbranched_Chain 3

Chiral_Centers 1

ONatoms 5

HB_Donor 0

HB_Acceptor 2

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 4.74

logP 5.2562

PSA 52.24

MR 133.824

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -72.14597

PM7_Total_Energy_ev -5274.21463

PM7_Electronic_Energy_ev -45379.46305

PM7_Dipole_Debye 4.27664

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.213

PM7_LUMO_Energy_ev -0.789

PM7_COSMO_Area_square_ang 457.82

PM7_COSMO_Volue_cubic_ang 544.34

PM7_Electron_Affinity_ev 0.789

PM7_Ionization_Energy_ev 8.213

PM7_Energy_Gap_ev 7.424

PM7_Global_Hardness_ev 3.712

PM7_Global_Softness_ev 0.26939655172413796

PM7_Chemical_Potential_ev -4.501

PM7_Electronigativity_ev 4.501

PM7_Back_Donation_Energy_ev -0.928

PM7_Electrophilicity_ev 2.728852505387931

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

SMILES c1ccc(c(c1)F)S(=O)(=O)N2CCCC2CCCN3CCN(CC3)c4ccc(cc4)Cl

Canonical_SMILES Clc1ccc(cc1)N1CCN(CC1)CCC[C@H]1CCCN1S(=O)(=O)c1ccccc1F

InChI 1/C23H29ClFN3O2S/c24-19-9-11-20(12-10-19)27-17-15-26(16-18-27)13-3-5-21-6-4-14-28(21)31(29,30)23-8-2-1-7-22(23)25/h1-2,7-12,21H,3-6,13-18H2

InChI_3D 1S/C23H29ClFN3O2S/c24-19-9-11-20(12-10-19)27-17-15-26(16-18-27)13-3-5-21-6-4-14-28(21)31(29,30)23-8-2-1-7-22(23)25/h1-2,7-12,21H,3-6,13-18H2/t21-/m0/s1

AuxInfo 1/0/N:1,2,22,13,21,14,5,6,7,8,3,4,23,15,18,19,16,17,12,9,20,10,11,31,29,25,24,26,27,28,30/E:(9,10)(11,12)(15,16)(17,18)(29,30)/CRV:31.6/rA:60cCCCCCCCCCCCCCCCCCCCCCCCNNNOOFSClHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s1;s2;d3;s4;s3d4;d5;d6s10;s7d8;;s13;s13;;;s16;s17;s14;s20;s21;s22;s9s16s17;s18s19s23;s15s20;;;s10;s11s26d27d28;s12;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;s22;s22;s23;s23;/rC:4.0882,7.9026,0;4.0937,6.9026,0;1.7349,-1.9951,0;-.0001,-1.9951,0;3.2223,8.4029,0;3.2244,6.3978,0;1.7349,-3.0003,0;-.0001,-3.0003,0;.8674,-1.4976,0;2.3531,7.8981,0;2.3497,6.8929,0;.8674,-3.508,0;-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;.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;1.4872,8.3984,0;1.485,6.3907,0;.8674,-4.508,0;4.5205,8.1538,0;4.5277,6.6544,0;2.1675,-1.7445,0;-.4328,-1.7445,0;3.2217,8.9029,0;3.2272,5.8978,0;2.1686,-3.249,0;-.4338,-3.249,0;-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;1.3674,4.5126,0;.8674,5.0126,0;1.3674,3.5126,0;.3674,3.5126,0;1.3674,2.5126,0;.3674,2.5126,0;

Duplicates CHEMBL5196234_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196000-0005196249/CHEMBL5196234_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196000-0005196249/CHEMBL5196234_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196000-0005196249/CHEMBL5196234_p0.sdf

Formula	C₂₃H₂₉ClFN₃O₂S
MW	466.01
InChIKey	DRSVJAYRMKMIRY-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	60
Number_Heavy_Atoms	31
Number_Rings	4
Number_Bonds	63
Rotat_Bonds	7
Unbranched_Chain	3
Chiral_Centers	1
ONatoms	5
HB_Donor	0
HB_Acceptor	2
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	4.74
logP	5.2562
PSA	52.24
MR	133.824
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-72.14597
PM7_Total_Energy_ev	-5274.21463
PM7_Electronic_Energy_ev	-45379.46305
PM7_Dipole_Debye	4.27664
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.213
PM7_LUMO_Energy_ev	-0.789
PM7_COSMO_Area_square_ang	457.82
PM7_COSMO_Volue_cubic_ang	544.34
PM7_Electron_Affinity_ev	0.789
PM7_Ionization_Energy_ev	8.213
PM7_Energy_Gap_ev	7.424
PM7_Global_Hardness_ev	3.712
PM7_Global_Softness_ev	0.26939655172413796
PM7_Chemical_Potential_ev	-4.501
PM7_Electronigativity_ev	4.501
PM7_Back_Donation_Energy_ev	-0.928
PM7_Electrophilicity_ev	2.728852505387931
OPENEYE_Name	1-(4-chlorophenyl)-4-[3-[(1~{S},2~{S})-1-(2-fluorophenyl)sulfonylpyrrolidin-2-yl]propyl]piperazine
SMILES	c1ccc(c(c1)F)S(=O)(=O)N2CCCC2CCCN3CCN(CC3)c4ccc(cc4)Cl
Canonical_SMILES	Clc1ccc(cc1)N1CCN(CC1)CCC[C@H]1CCCN1S(=O)(=O)c1ccccc1F
InChI	1/C23H29ClFN3O2S/c24-19-9-11-20(12-10-19)27-17-15-26(16-18-27)13-3-5-21-6-4-14-28(21)31(29,30)23-8-2-1-7-22(23)25/h1-2,7-12,21H,3-6,13-18H2
InChI_3D	1S/C23H29ClFN3O2S/c24-19-9-11-20(12-10-19)27-17-15-26(16-18-27)13-3-5-21-6-4-14-28(21)31(29,30)23-8-2-1-7-22(23)25/h1-2,7-12,21H,3-6,13-18H2/t21-/m0/s1
AuxInfo	1/0/N:1,2,22,13,21,14,5,6,7,8,3,4,23,15,18,19,16,17,12,9,20,10,11,31,29,25,24,26,27,28,30/E:(9,10)(11,12)(15,16)(17,18)(29,30)/CRV:31.6/rA:60cCCCCCCCCCCCCCCCCCCCCCCCNNNOOFSClHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s1;s2;d3;s4;s3d4;d5;d6s10;s7d8;;s13;s13;;;s16;s17;s14;s20;s21;s22;s9s16s17;s18s19s23;s15s20;;;s10;s11s26d27d28;s12;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;s22;s22;s23;s23;/rC:4.0882,7.9026,0;4.0937,6.9026,0;1.7349,-1.9951,0;-.0001,-1.9951,0;3.2223,8.4029,0;3.2244,6.3978,0;1.7349,-3.0003,0;-.0001,-3.0003,0;.8674,-1.4976,0;2.3531,7.8981,0;2.3497,6.8929,0;.8674,-3.508,0;-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;.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;1.4872,8.3984,0;1.485,6.3907,0;.8674,-4.508,0;4.5205,8.1538,0;4.5277,6.6544,0;2.1675,-1.7445,0;-.4328,-1.7445,0;3.2217,8.9029,0;3.2272,5.8978,0;2.1686,-3.249,0;-.4338,-3.249,0;-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;1.3674,4.5126,0;.8674,5.0126,0;1.3674,3.5126,0;.3674,3.5126,0;1.3674,2.5126,0;.3674,2.5126,0;
Duplicates	CHEMBL5196234_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196000-0005196249/CHEMBL5196234_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196000-0005196249/CHEMBL5196234_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196000-0005196249/CHEMBL5196234_p0.sdf