CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5197660_p0 (2540549)

Formula C₂₀H₂₁F₂N₃O₂S

MW 405.46

InChIKey KEKUZOBQCLSBKE-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 49

Number_Heavy_Atoms 28

Number_Rings 4

Number_Bonds 52

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 3.16

logP 5.0085

PSA 62.72

MR 112.401

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -97.18501

PM7_Total_Energy_ev -4996.37505

PM7_Electronic_Energy_ev -40341.86127

PM7_Dipole_Debye 5.42761

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.474

PM7_LUMO_Energy_ev -0.768

PM7_COSMO_Area_square_ang 375.7

PM7_COSMO_Volue_cubic_ang 455.45

PM7_Electron_Affinity_ev 0.768

PM7_Ionization_Energy_ev 8.474

PM7_Energy_Gap_ev 7.706

PM7_Global_Hardness_ev 3.853

PM7_Global_Softness_ev 0.2595380223202699

PM7_Chemical_Potential_ev -4.621

PM7_Electronigativity_ev 4.621

PM7_Back_Donation_Energy_ev -0.96325

PM7_Electrophilicity_ev 2.7710408772385153

OPENEYE_Name 3-(difluoromethyl)-4-piperazin-1-yl-1-(p-tolylsulfonyl)indole

SMILES c1cc2c(c(cn2S(=O)(=O)c3ccc(cc3)C)C(F)F)c(c1)N4CCNCC4

Canonical_SMILES Cc1ccc(cc1)S(=O)(=O)n1cc(c2c1cccc2N1CCNCC1)C(F)F

InChI 1/C20H21F2N3O2S/c1-14-5-7-15(8-6-14)28(26,27)25-13-16(20(21)22)19-17(3-2-4-18(19)25)24-11-9-23-10-12-24/h2-8,13,20,23H,9-12H2,1H3

InChI_3D 1S/C20H21F2N3O2S/c1-14-5-7-15(8-6-14)28(26,27)25-13-16(20(21)22)19-17(3-2-4-18(19)25)24-11-9-23-10-12-24/h2-8,13,20,23H,9-12H2,1H3

AuxInfo 1/0/N:19,1,5,4,2,3,6,7,15,16,17,18,8,10,14,11,13,12,9,20,26,27,22,23,21,24,25,28/E:(5,6)(7,8)(9,10)(11,12)(21,22)(26,27)/CRV:28.6/rA:49nCCCCCCCCCCCCCCCCCCCCNNNOOFFSHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;s1;d2;s3;;;s2d3;d8s9;s4d9;d5s9;s6d7;;;s15;s16;s10;s11;s8s12;s15s16;s13s17s18;;;s20;s20;s14s21d24d25;s1;s2;s3;s4;s5;s6;s7;s8;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s19;s20;s22;/rC:0,1.0058,0;4.6044,4.3898,0;2.9543,4.9259,0;.868,1.5138,0;;4.2937,3.4338,0;2.6436,3.9699,0;3.2858,.5023,0;1.736,-.0012,0;3.933,5.131,0;2.6938,-.3125,0;1.736,1.0058,0;.868,-.4978,0;3.3118,3.219,0;-.0011,-3.7599,0;1.7337,-3.7609,0;-.0006,-2.7548,0;1.7342,-2.7558,0;4.242,6.0821,0;3.0028,-1.2636,0;2.6938,1.3169,0;.866,-4.258,0;.8671,-2.2478,0;3.9539,1.959,0;2.0517,2.577,0;3.9538,-.9546,0;3.3117,-2.2146,0;3.0028,2.268,0;-.4337,1.2545,0;5.0933,4.4945,0;2.6202,5.298,0;.868,2.0138,0;-.4327,-.2506,0;4.6294,3.0632,0;2.1543,3.8674,0;3.7858,.5023,0;-.1715,-4.23,0;-.4935,-3.6733,0;2.2262,-3.6747,0;1.9036,-4.2311,0;-.4929,-2.8424,0;-.1732,-2.2856,0;1.9073,-2.2867,0;2.2264,-2.8438,0;3.7665,6.2366,0;4.7176,5.9276,0;4.3965,6.5576,0;2.5272,-1.4181,0;.8658,-4.758,0;

Duplicates CHEMBL5197660_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197500-0005197749/CHEMBL5197660_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197500-0005197749/CHEMBL5197660_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197500-0005197749/CHEMBL5197660_p0.sdf

Formula	C₂₀H₂₁F₂N₃O₂S
MW	405.46
InChIKey	KEKUZOBQCLSBKE-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	49
Number_Heavy_Atoms	28
Number_Rings	4
Number_Bonds	52
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	3.16
logP	5.0085
PSA	62.72
MR	112.401
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-97.18501
PM7_Total_Energy_ev	-4996.37505
PM7_Electronic_Energy_ev	-40341.86127
PM7_Dipole_Debye	5.42761
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.474
PM7_LUMO_Energy_ev	-0.768
PM7_COSMO_Area_square_ang	375.7
PM7_COSMO_Volue_cubic_ang	455.45
PM7_Electron_Affinity_ev	0.768
PM7_Ionization_Energy_ev	8.474
PM7_Energy_Gap_ev	7.706
PM7_Global_Hardness_ev	3.853
PM7_Global_Softness_ev	0.2595380223202699
PM7_Chemical_Potential_ev	-4.621
PM7_Electronigativity_ev	4.621
PM7_Back_Donation_Energy_ev	-0.96325
PM7_Electrophilicity_ev	2.7710408772385153
OPENEYE_Name	3-(difluoromethyl)-4-piperazin-1-yl-1-(p-tolylsulfonyl)indole
SMILES	c1cc2c(c(cn2S(=O)(=O)c3ccc(cc3)C)C(F)F)c(c1)N4CCNCC4
Canonical_SMILES	Cc1ccc(cc1)S(=O)(=O)n1cc(c2c1cccc2N1CCNCC1)C(F)F
InChI	1/C20H21F2N3O2S/c1-14-5-7-15(8-6-14)28(26,27)25-13-16(20(21)22)19-17(3-2-4-18(19)25)24-11-9-23-10-12-24/h2-8,13,20,23H,9-12H2,1H3
InChI_3D	1S/C20H21F2N3O2S/c1-14-5-7-15(8-6-14)28(26,27)25-13-16(20(21)22)19-17(3-2-4-18(19)25)24-11-9-23-10-12-24/h2-8,13,20,23H,9-12H2,1H3
AuxInfo	1/0/N:19,1,5,4,2,3,6,7,15,16,17,18,8,10,14,11,13,12,9,20,26,27,22,23,21,24,25,28/E:(5,6)(7,8)(9,10)(11,12)(21,22)(26,27)/CRV:28.6/rA:49nCCCCCCCCCCCCCCCCCCCCNNNOOFFSHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;s1;d2;s3;;;s2d3;d8s9;s4d9;d5s9;s6d7;;;s15;s16;s10;s11;s8s12;s15s16;s13s17s18;;;s20;s20;s14s21d24d25;s1;s2;s3;s4;s5;s6;s7;s8;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s19;s20;s22;/rC:0,1.0058,0;4.6044,4.3898,0;2.9543,4.9259,0;.868,1.5138,0;;4.2937,3.4338,0;2.6436,3.9699,0;3.2858,.5023,0;1.736,-.0012,0;3.933,5.131,0;2.6938,-.3125,0;1.736,1.0058,0;.868,-.4978,0;3.3118,3.219,0;-.0011,-3.7599,0;1.7337,-3.7609,0;-.0006,-2.7548,0;1.7342,-2.7558,0;4.242,6.0821,0;3.0028,-1.2636,0;2.6938,1.3169,0;.866,-4.258,0;.8671,-2.2478,0;3.9539,1.959,0;2.0517,2.577,0;3.9538,-.9546,0;3.3117,-2.2146,0;3.0028,2.268,0;-.4337,1.2545,0;5.0933,4.4945,0;2.6202,5.298,0;.868,2.0138,0;-.4327,-.2506,0;4.6294,3.0632,0;2.1543,3.8674,0;3.7858,.5023,0;-.1715,-4.23,0;-.4935,-3.6733,0;2.2262,-3.6747,0;1.9036,-4.2311,0;-.4929,-2.8424,0;-.1732,-2.2856,0;1.9073,-2.2867,0;2.2264,-2.8438,0;3.7665,6.2366,0;4.7176,5.9276,0;4.3965,6.5576,0;2.5272,-1.4181,0;.8658,-4.758,0;
Duplicates	CHEMBL5197660_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197500-0005197749/CHEMBL5197660_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197500-0005197749/CHEMBL5197660_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197500-0005197749/CHEMBL5197660_p0.sdf