CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5190378_p7 (2532591)

Formula C₂₀H₂₂F₂N₃O₃S

MW 422.47

InChIKey AEHXECNKXFLQMZ-GINSCWNBNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 51

Number_Heavy_Atoms 29

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 2.72

logP 4.9229

PSA 76.53

MR 114.889

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 15.87739

PM7_Total_Energy_ev -5298.29243

PM7_Electronic_Energy_ev -43194.28443

PM7_Dipole_Debye 24.62066

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.334

PM7_LUMO_Energy_ev -3.755

PM7_COSMO_Area_square_ang 387.87

PM7_COSMO_Volue_cubic_ang 470.67

PM7_Electron_Affinity_ev 3.755

PM7_Ionization_Energy_ev 11.334

PM7_Energy_Gap_ev 7.579

PM7_Global_Hardness_ev 3.7895

PM7_Global_Softness_ev 0.2638870563398865

PM7_Chemical_Potential_ev -7.5445

PM7_Electronigativity_ev 7.5445

PM7_Back_Donation_Energy_ev -0.947375

PM7_Electrophilicity_ev 7.510157045784404

OPENEYE_Name 3-(difluoromethyl)-1-(4-methoxyphenyl)sulfonyl-4-piperazin-4-ium-1-yl-indole

SMILES c1cc2c(c(cn2S(=O)(=O)c3ccc(cc3)OC)C(F)F)c(c1)N4CC[NH2+]CC4

Canonical_SMILES COc1ccc(cc1)S(=O)(=O)n1cc(c2c1cccc2N1CC[NH2+]CC1)C(F)F

InChI 1/C20H21F2N3O3S/c1-28-14-5-7-15(8-6-14)29(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/p+1/fC20H22F2N3O3S/h23H/q+1

InChI_3D 1S/C20H21F2N3O3S/c1-28-14-5-7-15(8-6-14)29(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/p+1

AuxInfo 1/1/N:19,1,3,2,4,5,6,7,15,16,17,18,8,13,14,10,12,11,9,20,27,28,22,23,21,24,25,26,29/E:(5,6)(7,8)(9,10)(11,12)(21,22)(26,27)/F:m/E:m/CRV:29.6/rA:51nCCCCCCCCCCCCCCCCCCCCNN+NOOOFFSHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;d4;s5;;;d8s9;s2d9;d3s9;s4d5;s6d7;;;s15;s16;;s10;s8s11;s15s16;s12s17s18;;;s13s19;s20;s20;s14s21d24d25;s1;s2;s3;s4;s5;s6;s7;s8;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s19;s20;s22;s22;/rC:0,1.0058,0;.868,1.5138,0;;4.6044,4.3898,0;2.9543,4.9259,0;4.2937,3.4338,0;2.6436,3.9699,0;3.2858,.5023,0;1.736,-.0012,0;2.6938,-.3125,0;1.736,1.0058,0;.868,-.4978,0;3.933,5.131,0;3.3118,3.219,0;1.7337,-3.751,0;-.0011,-3.75,0;1.7342,-2.7459,0;-.0006,-2.7449,0;5.2202,6.29,0;3.0028,-1.2636,0;2.6938,1.3169,0;.866,-4.258,0;.8671,-2.2478,0;2.0517,2.577,0;3.9539,1.959,0;4.242,6.0821,0;3.9538,-.9546,0;3.3117,-2.2146,0;3.0028,2.268,0;-.4337,1.2545,0;.868,2.0138,0;-.4327,-.2506,0;5.0933,4.4945,0;2.6202,5.298,0;4.6294,3.0632,0;2.1543,3.8674,0;3.7858,.5023,0;2.226,-3.6634,0;1.9063,-4.2202,0;-.1742,-4.2191,0;-.4933,-3.662,0;1.9046,-2.2758,0;2.2267,-2.8325,0;-.4931,-2.8311,0;-.1705,-2.2747,0;5.3241,5.8009,0;5.1162,6.7791,0;5.7093,6.394,0;2.5272,-1.4181,0;1.188,-4.6406,0;.5437,-4.6402,0;

Duplicates CHEMBL5190378_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190250-0005190499/CHEMBL5190378_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190250-0005190499/CHEMBL5190378_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190250-0005190499/CHEMBL5190378_p7.sdf

Formula	C₂₀H₂₂F₂N₃O₃S
MW	422.47
InChIKey	AEHXECNKXFLQMZ-GINSCWNBNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	51
Number_Heavy_Atoms	29
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	2.72
logP	4.9229
PSA	76.53
MR	114.889
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	15.87739
PM7_Total_Energy_ev	-5298.29243
PM7_Electronic_Energy_ev	-43194.28443
PM7_Dipole_Debye	24.62066
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.334
PM7_LUMO_Energy_ev	-3.755
PM7_COSMO_Area_square_ang	387.87
PM7_COSMO_Volue_cubic_ang	470.67
PM7_Electron_Affinity_ev	3.755
PM7_Ionization_Energy_ev	11.334
PM7_Energy_Gap_ev	7.579
PM7_Global_Hardness_ev	3.7895
PM7_Global_Softness_ev	0.2638870563398865
PM7_Chemical_Potential_ev	-7.5445
PM7_Electronigativity_ev	7.5445
PM7_Back_Donation_Energy_ev	-0.947375
PM7_Electrophilicity_ev	7.510157045784404
OPENEYE_Name	3-(difluoromethyl)-1-(4-methoxyphenyl)sulfonyl-4-piperazin-4-ium-1-yl-indole
SMILES	c1cc2c(c(cn2S(=O)(=O)c3ccc(cc3)OC)C(F)F)c(c1)N4CC[NH2+]CC4
Canonical_SMILES	COc1ccc(cc1)S(=O)(=O)n1cc(c2c1cccc2N1CC[NH2+]CC1)C(F)F
InChI	1/C20H21F2N3O3S/c1-28-14-5-7-15(8-6-14)29(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/p+1/fC20H22F2N3O3S/h23H/q+1
InChI_3D	1S/C20H21F2N3O3S/c1-28-14-5-7-15(8-6-14)29(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/p+1
AuxInfo	1/1/N:19,1,3,2,4,5,6,7,15,16,17,18,8,13,14,10,12,11,9,20,27,28,22,23,21,24,25,26,29/E:(5,6)(7,8)(9,10)(11,12)(21,22)(26,27)/F:m/E:m/CRV:29.6/rA:51nCCCCCCCCCCCCCCCCCCCCNN+NOOOFFSHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;d4;s5;;;d8s9;s2d9;d3s9;s4d5;s6d7;;;s15;s16;;s10;s8s11;s15s16;s12s17s18;;;s13s19;s20;s20;s14s21d24d25;s1;s2;s3;s4;s5;s6;s7;s8;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s19;s20;s22;s22;/rC:0,1.0058,0;.868,1.5138,0;;4.6044,4.3898,0;2.9543,4.9259,0;4.2937,3.4338,0;2.6436,3.9699,0;3.2858,.5023,0;1.736,-.0012,0;2.6938,-.3125,0;1.736,1.0058,0;.868,-.4978,0;3.933,5.131,0;3.3118,3.219,0;1.7337,-3.751,0;-.0011,-3.75,0;1.7342,-2.7459,0;-.0006,-2.7449,0;5.2202,6.29,0;3.0028,-1.2636,0;2.6938,1.3169,0;.866,-4.258,0;.8671,-2.2478,0;2.0517,2.577,0;3.9539,1.959,0;4.242,6.0821,0;3.9538,-.9546,0;3.3117,-2.2146,0;3.0028,2.268,0;-.4337,1.2545,0;.868,2.0138,0;-.4327,-.2506,0;5.0933,4.4945,0;2.6202,5.298,0;4.6294,3.0632,0;2.1543,3.8674,0;3.7858,.5023,0;2.226,-3.6634,0;1.9063,-4.2202,0;-.1742,-4.2191,0;-.4933,-3.662,0;1.9046,-2.2758,0;2.2267,-2.8325,0;-.4931,-2.8311,0;-.1705,-2.2747,0;5.3241,5.8009,0;5.1162,6.7791,0;5.7093,6.394,0;2.5272,-1.4181,0;1.188,-4.6406,0;.5437,-4.6402,0;
Duplicates	CHEMBL5190378_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190250-0005190499/CHEMBL5190378_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190250-0005190499/CHEMBL5190378_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190250-0005190499/CHEMBL5190378_p7.sdf