CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5194574_p7 (2537193)

Formula C₂₀H₂₁ClF₂N₃O₃S

MW 456.92

InChIKey OXGVSDGHNOTTRV-AKJUYTRONA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 51

Number_Heavy_Atoms 30

Number_Rings 4

Number_Bonds 54

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 6

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 3.34

logP 5.5763

PSA 76.53

MR 119.899

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 12.7528

PM7_Total_Energy_ev -5551.5843

PM7_Electronic_Energy_ev -45209.2248

PM7_Dipole_Debye 32.85374

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.919

PM7_LUMO_Energy_ev -3.991

PM7_COSMO_Area_square_ang 416.06

PM7_COSMO_Volue_cubic_ang 492.29

PM7_Electron_Affinity_ev 3.991

PM7_Ionization_Energy_ev 10.919

PM7_Energy_Gap_ev 6.928

PM7_Global_Hardness_ev 3.464

PM7_Global_Softness_ev 0.28868360277136257

PM7_Chemical_Potential_ev -7.455

PM7_Electronigativity_ev 7.455

PM7_Back_Donation_Energy_ev -0.866

PM7_Electrophilicity_ev 8.022087904157043

OPENEYE_Name 5-chloro-3-(difluoromethyl)-1-(4-methoxy-3-piperazin-4-ium-1-yl-phenyl)sulfonyl-indole

SMILES c1cc(cc2c1n(cc2C(F)F)S(=O)(=O)c3ccc(c(c3)N4CC[NH2+]CC4)OC)Cl

Canonical_SMILES COc1ccc(cc1N1CC[NH2+]CC1)S(=O)(=O)n1cc(c2c1ccc(c2)Cl)C(F)F

InChI 1/C20H20ClF2N3O3S/c1-29-19-5-3-14(11-18(19)25-8-6-24-7-9-25)30(27,28)26-12-16(20(22)23)15-10-13(21)2-4-17(15)26/h2-5,10-12,20,24H,6-9H2,1H3/p+1/fC20H21ClF2N3O3S/h24H/q+1

InChI_3D 1S/C20H20ClF2N3O3S/c1-29-19-5-3-14(11-18(19)25-8-6-24-7-9-25)30(27,28)26-12-16(20(22)23)15-10-13(21)2-4-17(15)26/h2-5,10-12,20,24H,6-9H2,1H3/p+1

AuxInfo 1/1/N:19,4,3,1,2,15,16,17,18,5,6,7,14,13,8,9,10,11,12,20,30,27,28,22,23,21,24,25,26,29/E:(6,7)(8,9)(22,23)(27,28)/F:m/E:m/CRV:30.6/rA:51nCCCCCCCCCCCCCCCCCCCCNN+NOOOFFSClHHHHHHHHHHHHHHHHHHHHH/rB:;d2;d1;;;;s5;d7s8;s1d8;s6;s2d11;s3d6;s4d5;;;s15;s16;;s9;s7s10;s15s16;s11s17s18;;;s12s19;s20;s20;s13s21d24d25;s14;s1;s2;s3;s4;s5;s6;s7;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s19;s20;s22;s22;/rC:.868,1.5138,0;4.6044,4.3898,0;4.2937,3.4338,0;0,1.0058,0;.868,-.4978,0;2.6436,3.9699,0;3.2858,.5023,0;1.736,-.0012,0;2.6938,-.3125,0;1.736,1.0058,0;2.9543,4.9259,0;3.933,5.131,0;3.3118,3.219,0;;.6369,6.2087,0;1.9277,7.3677,0;1.3083,5.4608,0;2.5992,6.6198,0;5.2202,6.29,0;3.0028,-1.2636,0;2.6938,1.3169,0;.9433,7.1659,0;2.2862,5.67,0;3.9539,1.959,0;2.0517,2.577,0;4.242,6.0821,0;3.9538,-.9546,0;2.0517,-1.5725,0;3.0028,2.268,0;-.8653,-.5013,0;.868,2.0138,0;5.0933,4.4945,0;4.6294,3.0632,0;-.4337,1.2545,0;.8677,-.9978,0;2.1543,3.8674,0;3.7858,.5023,0;.3292,5.8146,0;.1948,6.4424,0;1.7429,7.8323,0;2.3527,7.6312,0;1.4958,4.9973,0;.8842,5.1961,0;2.908,7.0131,0;3.0399,6.3836,0;5.3241,5.8009,0;5.1162,6.7791,0;5.7093,6.394,0;3.1573,-1.7391,0;.4481,7.2352,0;.9275,7.6656,0;

Duplicates CHEMBL5194574_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194500-0005194749/CHEMBL5194574_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194500-0005194749/CHEMBL5194574_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194500-0005194749/CHEMBL5194574_p7.sdf

Formula	C₂₀H₂₁ClF₂N₃O₃S
MW	456.92
InChIKey	OXGVSDGHNOTTRV-AKJUYTRONA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	51
Number_Heavy_Atoms	30
Number_Rings	4
Number_Bonds	54
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	6
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	3.34
logP	5.5763
PSA	76.53
MR	119.899
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	12.7528
PM7_Total_Energy_ev	-5551.5843
PM7_Electronic_Energy_ev	-45209.2248
PM7_Dipole_Debye	32.85374
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.919
PM7_LUMO_Energy_ev	-3.991
PM7_COSMO_Area_square_ang	416.06
PM7_COSMO_Volue_cubic_ang	492.29
PM7_Electron_Affinity_ev	3.991
PM7_Ionization_Energy_ev	10.919
PM7_Energy_Gap_ev	6.928
PM7_Global_Hardness_ev	3.464
PM7_Global_Softness_ev	0.28868360277136257
PM7_Chemical_Potential_ev	-7.455
PM7_Electronigativity_ev	7.455
PM7_Back_Donation_Energy_ev	-0.866
PM7_Electrophilicity_ev	8.022087904157043
OPENEYE_Name	5-chloro-3-(difluoromethyl)-1-(4-methoxy-3-piperazin-4-ium-1-yl-phenyl)sulfonyl-indole
SMILES	c1cc(cc2c1n(cc2C(F)F)S(=O)(=O)c3ccc(c(c3)N4CC[NH2+]CC4)OC)Cl
Canonical_SMILES	COc1ccc(cc1N1CC[NH2+]CC1)S(=O)(=O)n1cc(c2c1ccc(c2)Cl)C(F)F
InChI	1/C20H20ClF2N3O3S/c1-29-19-5-3-14(11-18(19)25-8-6-24-7-9-25)30(27,28)26-12-16(20(22)23)15-10-13(21)2-4-17(15)26/h2-5,10-12,20,24H,6-9H2,1H3/p+1/fC20H21ClF2N3O3S/h24H/q+1
InChI_3D	1S/C20H20ClF2N3O3S/c1-29-19-5-3-14(11-18(19)25-8-6-24-7-9-25)30(27,28)26-12-16(20(22)23)15-10-13(21)2-4-17(15)26/h2-5,10-12,20,24H,6-9H2,1H3/p+1
AuxInfo	1/1/N:19,4,3,1,2,15,16,17,18,5,6,7,14,13,8,9,10,11,12,20,30,27,28,22,23,21,24,25,26,29/E:(6,7)(8,9)(22,23)(27,28)/F:m/E:m/CRV:30.6/rA:51nCCCCCCCCCCCCCCCCCCCCNN+NOOOFFSClHHHHHHHHHHHHHHHHHHHHH/rB:;d2;d1;;;;s5;d7s8;s1d8;s6;s2d11;s3d6;s4d5;;;s15;s16;;s9;s7s10;s15s16;s11s17s18;;;s12s19;s20;s20;s13s21d24d25;s14;s1;s2;s3;s4;s5;s6;s7;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s19;s20;s22;s22;/rC:.868,1.5138,0;4.6044,4.3898,0;4.2937,3.4338,0;0,1.0058,0;.868,-.4978,0;2.6436,3.9699,0;3.2858,.5023,0;1.736,-.0012,0;2.6938,-.3125,0;1.736,1.0058,0;2.9543,4.9259,0;3.933,5.131,0;3.3118,3.219,0;;.6369,6.2087,0;1.9277,7.3677,0;1.3083,5.4608,0;2.5992,6.6198,0;5.2202,6.29,0;3.0028,-1.2636,0;2.6938,1.3169,0;.9433,7.1659,0;2.2862,5.67,0;3.9539,1.959,0;2.0517,2.577,0;4.242,6.0821,0;3.9538,-.9546,0;2.0517,-1.5725,0;3.0028,2.268,0;-.8653,-.5013,0;.868,2.0138,0;5.0933,4.4945,0;4.6294,3.0632,0;-.4337,1.2545,0;.8677,-.9978,0;2.1543,3.8674,0;3.7858,.5023,0;.3292,5.8146,0;.1948,6.4424,0;1.7429,7.8323,0;2.3527,7.6312,0;1.4958,4.9973,0;.8842,5.1961,0;2.908,7.0131,0;3.0399,6.3836,0;5.3241,5.8009,0;5.1162,6.7791,0;5.7093,6.394,0;3.1573,-1.7391,0;.4481,7.2352,0;.9275,7.6656,0;
Duplicates	CHEMBL5194574_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194500-0005194749/CHEMBL5194574_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194500-0005194749/CHEMBL5194574_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194500-0005194749/CHEMBL5194574_p7.sdf