CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5195558_p0 (2538288)

Formula C₁₉H₁₈ClF₂N₃O₂S

MW 425.88

InChIKey FJDRIIZKOJAMPE-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 46

Number_Heavy_Atoms 28

Number_Rings 4

Number_Bonds 49

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 5

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 3.48

logP 5.3535

PSA 62.72

MR 112.445

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -91.26291

PM7_Total_Energy_ev -5099.57962

PM7_Electronic_Energy_ev -39372.49276

PM7_Dipole_Debye 3.53525

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.039

PM7_LUMO_Energy_ev -1.268

PM7_COSMO_Area_square_ang 389.24

PM7_COSMO_Volue_cubic_ang 456.61

PM7_Electron_Affinity_ev 1.268

PM7_Ionization_Energy_ev 8.039

PM7_Energy_Gap_ev 6.771

PM7_Global_Hardness_ev 3.3855

PM7_Global_Softness_ev 0.29537734455767245

PM7_Chemical_Potential_ev -4.6535

PM7_Electronigativity_ev 4.6535

PM7_Back_Donation_Energy_ev -0.846375

PM7_Electrophilicity_ev 3.1982073918180474

OPENEYE_Name 1-(3-chlorophenyl)sulfonyl-3-(difluoromethyl)-5-piperazin-1-yl-indole

SMILES c1cc(cc(c1)Cl)S(=O)(=O)n2cc(c3c2ccc(c3)N4CCNCC4)C(F)F

Canonical_SMILES Clc1cccc(c1)S(=O)(=O)n1cc(c2c1ccc(c2)N1CCNCC1)C(F)F

InChI 1/C19H18ClF2N3O2S/c20-13-2-1-3-15(10-13)28(26,27)25-12-17(19(21)22)16-11-14(4-5-18(16)25)24-8-6-23-7-9-24/h1-5,10-12,19,23H,6-9H2

InChI_3D 1S/C19H18ClF2N3O2S/c20-13-2-1-3-15(10-13)28(26,27)25-12-17(19(21)22)16-11-14(4-5-18(16)25)24-8-6-23-7-9-24/h1-5,10-12,19,23H,6-9H2

AuxInfo 1/0/N:1,5,4,3,2,15,16,17,18,7,6,8,14,12,13,9,10,11,19,28,25,26,21,22,20,23,24,27/E:(6,7)(8,9)(21,22)(26,27)/CRV:28.6/rA:46nCCCCCCCCCCCCCCCCCCCNNNOOFFSClHHHHHHHHHHHHHHHHHH/rB:;d2;d1;s1;;;;s6;d8s9;s2d9;s3d6;s4d7;d5s7;;;s15;s16;s10;s8s11;s15s16;s12s17s18;;;s19;s19;s13s20d23d24;s14;s1;s2;s3;s4;s5;s6;s7;s8;s15;s15;s16;s16;s17;s17;s18;s18;s19;s21;/rC:2.9486,4.9156,0;.868,1.5138,0;0,1.0058,0;2.6437,3.9632,0;3.9315,5.126,0;.868,-.4978,0;4.2947,3.4295,0;3.2858,.5023,0;1.736,-.0012,0;2.6938,-.3125,0;1.736,1.0058,0;;3.3118,3.219,0;4.6096,4.384,0;-2.6089,-.5089,0;-1.7394,-2.01,0;-1.7392,-.0051,0;-.8697,-1.5062,0;3.0028,-1.2636,0;2.6938,1.3169,0;-2.6047,-1.5089,0;-.8653,-.5013,0;3.9539,1.959,0;2.0517,2.577,0;3.9538,-.9546,0;2.0517,-1.5725,0;3.0028,2.268,0;5.5874,4.5934,0;2.613,5.2862,0;.868,2.0138,0;-.4337,1.2545,0;2.1548,3.8585,0;4.0839,5.6022,0;.8677,-.9978,0;4.6288,3.0574,0;3.7858,.5023,0;-3.1011,-.5973,0;-2.7811,-.0394,0;-1.4178,-2.3929,0;-2.0609,-2.3929,0;-2.0619,.3769,0;-1.4199,.3796,0;-.377,-1.4206,0;-.6989,-1.9761,0;3.1573,-1.7391,0;-3.0374,-1.7595,0;

Duplicates CHEMBL5195558_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195500-0005195749/CHEMBL5195558_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195500-0005195749/CHEMBL5195558_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195500-0005195749/CHEMBL5195558_p0.sdf

Formula	C₁₉H₁₈ClF₂N₃O₂S
MW	425.88
InChIKey	FJDRIIZKOJAMPE-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	46
Number_Heavy_Atoms	28
Number_Rings	4
Number_Bonds	49
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	5
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	3.48
logP	5.3535
PSA	62.72
MR	112.445
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-91.26291
PM7_Total_Energy_ev	-5099.57962
PM7_Electronic_Energy_ev	-39372.49276
PM7_Dipole_Debye	3.53525
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.039
PM7_LUMO_Energy_ev	-1.268
PM7_COSMO_Area_square_ang	389.24
PM7_COSMO_Volue_cubic_ang	456.61
PM7_Electron_Affinity_ev	1.268
PM7_Ionization_Energy_ev	8.039
PM7_Energy_Gap_ev	6.771
PM7_Global_Hardness_ev	3.3855
PM7_Global_Softness_ev	0.29537734455767245
PM7_Chemical_Potential_ev	-4.6535
PM7_Electronigativity_ev	4.6535
PM7_Back_Donation_Energy_ev	-0.846375
PM7_Electrophilicity_ev	3.1982073918180474
OPENEYE_Name	1-(3-chlorophenyl)sulfonyl-3-(difluoromethyl)-5-piperazin-1-yl-indole
SMILES	c1cc(cc(c1)Cl)S(=O)(=O)n2cc(c3c2ccc(c3)N4CCNCC4)C(F)F
Canonical_SMILES	Clc1cccc(c1)S(=O)(=O)n1cc(c2c1ccc(c2)N1CCNCC1)C(F)F
InChI	1/C19H18ClF2N3O2S/c20-13-2-1-3-15(10-13)28(26,27)25-12-17(19(21)22)16-11-14(4-5-18(16)25)24-8-6-23-7-9-24/h1-5,10-12,19,23H,6-9H2
InChI_3D	1S/C19H18ClF2N3O2S/c20-13-2-1-3-15(10-13)28(26,27)25-12-17(19(21)22)16-11-14(4-5-18(16)25)24-8-6-23-7-9-24/h1-5,10-12,19,23H,6-9H2
AuxInfo	1/0/N:1,5,4,3,2,15,16,17,18,7,6,8,14,12,13,9,10,11,19,28,25,26,21,22,20,23,24,27/E:(6,7)(8,9)(21,22)(26,27)/CRV:28.6/rA:46nCCCCCCCCCCCCCCCCCCCNNNOOFFSClHHHHHHHHHHHHHHHHHH/rB:;d2;d1;s1;;;;s6;d8s9;s2d9;s3d6;s4d7;d5s7;;;s15;s16;s10;s8s11;s15s16;s12s17s18;;;s19;s19;s13s20d23d24;s14;s1;s2;s3;s4;s5;s6;s7;s8;s15;s15;s16;s16;s17;s17;s18;s18;s19;s21;/rC:2.9486,4.9156,0;.868,1.5138,0;0,1.0058,0;2.6437,3.9632,0;3.9315,5.126,0;.868,-.4978,0;4.2947,3.4295,0;3.2858,.5023,0;1.736,-.0012,0;2.6938,-.3125,0;1.736,1.0058,0;;3.3118,3.219,0;4.6096,4.384,0;-2.6089,-.5089,0;-1.7394,-2.01,0;-1.7392,-.0051,0;-.8697,-1.5062,0;3.0028,-1.2636,0;2.6938,1.3169,0;-2.6047,-1.5089,0;-.8653,-.5013,0;3.9539,1.959,0;2.0517,2.577,0;3.9538,-.9546,0;2.0517,-1.5725,0;3.0028,2.268,0;5.5874,4.5934,0;2.613,5.2862,0;.868,2.0138,0;-.4337,1.2545,0;2.1548,3.8585,0;4.0839,5.6022,0;.8677,-.9978,0;4.6288,3.0574,0;3.7858,.5023,0;-3.1011,-.5973,0;-2.7811,-.0394,0;-1.4178,-2.3929,0;-2.0609,-2.3929,0;-2.0619,.3769,0;-1.4199,.3796,0;-.377,-1.4206,0;-.6989,-1.9761,0;3.1573,-1.7391,0;-3.0374,-1.7595,0;
Duplicates	CHEMBL5195558_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195500-0005195749/CHEMBL5195558_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195500-0005195749/CHEMBL5195558_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195500-0005195749/CHEMBL5195558_p0.sdf