CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5196234_p7 (2538999)

Formula C₂₃H₃₀ClFN₃O₂S

MW 467.02

InChIKey DRSVJAYRMKMIRY-FGMAARJBNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 61

Number_Heavy_Atoms 31

Number_Rings 4

Number_Bonds 64

Rotat_Bonds 7

Unbranched_Chain 3

Chiral_Centers 1

ONatoms 5

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 4.74

logP 5.4704

PSA 53.44

MR 134.787

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 63.33396

PM7_Total_Energy_ev -5281.61246

PM7_Electronic_Energy_ev -46555.63964

PM7_Dipole_Debye 7.73207

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.268

PM7_LUMO_Energy_ev -3.672

PM7_COSMO_Area_square_ang 453.34

PM7_COSMO_Volue_cubic_ang 544.17

PM7_Electron_Affinity_ev 3.672

PM7_Ionization_Energy_ev 11.268

PM7_Energy_Gap_ev 7.596

PM7_Global_Hardness_ev 3.798

PM7_Global_Softness_ev 0.2632964718272775

PM7_Chemical_Potential_ev -7.47

PM7_Electronigativity_ev 7.47

PM7_Back_Donation_Energy_ev -0.9495

PM7_Electrophilicity_ev 7.346090047393365

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

SMILES c1ccc(c(c1)F)S(=O)(=O)N2CCCC2CCC[NH+]3CCN(CC3)c4ccc(cc4)Cl

Canonical_SMILES Clc1ccc(cc1)N1CC[NH+](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/p+1/fC23H30ClFN3O2S/h26H/q+1

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/p+1/t21-/m0/s1

AuxInfo 1/1/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)/F:m/E:m/CRV:31.6/rA:61cCCCCCCCCCCCCCCCCCCCCCCCNN+NOOFSClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s25;/rC:-1.2694,9.0484,0;-.6209,8.2871,0;1.7349,-1.9951,0;-.0001,-1.9951,0;-2.2539,8.8731,0;-.9604,7.341,0;1.7349,-3.0003,0;-.0001,-3.0003,0;.8674,-1.4976,0;-2.5935,7.927,0;-1.9484,7.1561,0;.8674,-3.508,0;-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;-1.5486,4.3806,0;-.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;-3.578,7.7518,0;-2.2862,6.2149,0;.8674,-4.508,0;-1.1005,9.519,0;-.129,8.3768,0;2.1675,-1.7445,0;-.4328,-1.7445,0;-2.5765,9.2551,0;-.6362,6.9603,0;2.1686,-3.249,0;-.4338,-3.249,0;-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;-1.1662,4.7027,0;-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 CHEMBL5196234_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196000-0005196249/CHEMBL5196234_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196000-0005196249/CHEMBL5196234_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196000-0005196249/CHEMBL5196234_p7.sdf

Formula	C₂₃H₃₀ClFN₃O₂S
MW	467.02
InChIKey	DRSVJAYRMKMIRY-FGMAARJBNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	61
Number_Heavy_Atoms	31
Number_Rings	4
Number_Bonds	64
Rotat_Bonds	7
Unbranched_Chain	3
Chiral_Centers	1
ONatoms	5
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	4.74
logP	5.4704
PSA	53.44
MR	134.787
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	63.33396
PM7_Total_Energy_ev	-5281.61246
PM7_Electronic_Energy_ev	-46555.63964
PM7_Dipole_Debye	7.73207
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.268
PM7_LUMO_Energy_ev	-3.672
PM7_COSMO_Area_square_ang	453.34
PM7_COSMO_Volue_cubic_ang	544.17
PM7_Electron_Affinity_ev	3.672
PM7_Ionization_Energy_ev	11.268
PM7_Energy_Gap_ev	7.596
PM7_Global_Hardness_ev	3.798
PM7_Global_Softness_ev	0.2632964718272775
PM7_Chemical_Potential_ev	-7.47
PM7_Electronigativity_ev	7.47
PM7_Back_Donation_Energy_ev	-0.9495
PM7_Electrophilicity_ev	7.346090047393365
OPENEYE_Name	1-(4-chlorophenyl)-4-[3-[(1~{S},2~{S})-1-(2-fluorophenyl)sulfonylpyrrolidin-2-yl]propyl]piperazin-4-ium
SMILES	c1ccc(c(c1)F)S(=O)(=O)N2CCCC2CCC[NH+]3CCN(CC3)c4ccc(cc4)Cl
Canonical_SMILES	Clc1ccc(cc1)N1CC[NH+](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/p+1/fC23H30ClFN3O2S/h26H/q+1
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/p+1/t21-/m0/s1
AuxInfo	1/1/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)/F:m/E:m/CRV:31.6/rA:61cCCCCCCCCCCCCCCCCCCCCCCCNN+NOOFSClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s25;/rC:-1.2694,9.0484,0;-.6209,8.2871,0;1.7349,-1.9951,0;-.0001,-1.9951,0;-2.2539,8.8731,0;-.9604,7.341,0;1.7349,-3.0003,0;-.0001,-3.0003,0;.8674,-1.4976,0;-2.5935,7.927,0;-1.9484,7.1561,0;.8674,-3.508,0;-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;-1.5486,4.3806,0;-.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;-3.578,7.7518,0;-2.2862,6.2149,0;.8674,-4.508,0;-1.1005,9.519,0;-.129,8.3768,0;2.1675,-1.7445,0;-.4328,-1.7445,0;-2.5765,9.2551,0;-.6362,6.9603,0;2.1686,-3.249,0;-.4338,-3.249,0;-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;-1.1662,4.7027,0;-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	CHEMBL5196234_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196000-0005196249/CHEMBL5196234_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196000-0005196249/CHEMBL5196234_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196000-0005196249/CHEMBL5196234_p7.sdf