CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5188285_t0 (2530254)

Formula C₂₆H₂₄FN₃O₆S

MW 525.55

InChIKey OGQSNGLJRNZGMZ-LBOYIXSDNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 62

Number_Heavy_Atoms 37

Number_Rings 4

Number_Bonds 65

Rotat_Bonds 9

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 9

HB_Donor 1

HB_Acceptor 5

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 9

Lipinski_Violations 1

XLogP3 0

XLogP 3.83

logP 6.703

PSA 135.44

MR 136.763

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -127.00836

PM7_Total_Energy_ev -6486.57861

PM7_Electronic_Energy_ev -59674.26295

PM7_Dipole_Debye 12.49518

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.062

PM7_LUMO_Energy_ev -1.249

PM7_COSMO_Area_square_ang 479.97

PM7_COSMO_Volue_cubic_ang 593.11

PM7_Electron_Affinity_ev 1.249

PM7_Ionization_Energy_ev 9.062

PM7_Energy_Gap_ev 7.813

PM7_Global_Hardness_ev 3.9065

PM7_Global_Softness_ev 0.2559836170485089

PM7_Chemical_Potential_ev -5.1555

PM7_Electronigativity_ev 5.1555

PM7_Back_Donation_Energy_ev -0.976625

PM7_Electrophilicity_ev 3.4019173492896453

OPENEYE_Name ~{N}-(2-fluorophenyl)sulfonyl-2-methoxy-5-[(5-nitro-1-propyl-indol-3-yl)methyl]benzamide

SMILES c1ccc(c(c1)F)S(=O)(=O)NC(=O)c2cc(ccc2OC)Cc3cn(c4c3cc(cc4)[N+](=O)[O-])CCC

Canonical_SMILES CCCn1cc(c2c1ccc(c2)[N](=O)O)Cc1ccc(c(c1)C(=O)NS(=O)(=O)c1ccccc1F)OC

InChI 1/C26H24FN3O6S/c1-3-12-29-16-18(20-15-19(30(32)33)9-10-23(20)29)13-17-8-11-24(36-2)21(14-17)26(31)28-37(34,35)25-7-5-4-6-22(25)27/h4-11,14-16H,3,12-13H2,1-2H3,(H,28,31)/f/h28H

InChI_3D 1S/C26H25FN3O6S/c1-3-12-29-16-18(20-15-19(30(32)33)9-10-23(20)29)13-17-8-11-24(36-2)21(14-17)26(31)28-37(34,35)25-7-5-4-6-22(25)27/h4-11,14-16H,3,12-13H2,1-2H3,(H,28,31)(H,32,33)

AuxInfo 1/1/N:22,23,25,1,2,7,8,3,5,4,6,26,24,10,9,11,14,15,17,12,13,19,16,18,20,21,36,28,27,29,31,30,32,33,34,35,37/E:(32,33)(34,35)/F:m/E:m/CRV:30.5,37.6/rA:61nCCCCCCCCCCCCCCCCCCCCCCCCCCNNN+O-OOOOOFSHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;d4;d3;s1;s2;;;;s9;s10;s3d10;d11s12;s4d12;s5d9;s6d13;d7;d8s19;s13;;;s14s15;s22;s25;s11s16s26;s21;s17;s29;d21;d29;;;s18s23;s19;s20s28d33d34;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s22;s22;s22;s23;s23;s23;s24;s24;s25;s25;s26;s26;s28;/rC:9.8168,-5.3534,0;9.5077,-4.4024,0;2.6404,-2.9558,0;.868,1.5138,0;0,1.0058,0;2.951,-3.9119,0;9.1519,-6.1005,0;8.5239,-4.1962,0;.868,-.4978,0;4.2905,-2.4198,0;3.2858,.5023,0;1.736,-.0012,0;4.6011,-3.3758,0;3.3117,-2.2146,0;2.6938,-.3125,0;1.736,1.0058,0;;3.9329,-4.1267,0;8.1681,-5.8943,0;7.8491,-4.9412,0;5.5798,-3.5809,0;3.6208,4.1701,0;3.5727,-5.8209,0;3.0028,-1.2636,0;3.3118,3.219,0;3.0028,2.268,0;2.6938,1.3169,0;5.8916,-4.531,0;-.8653,-.5013,0;-.8639,-1.5013,0;6.2468,-2.8358,0;-1.732,-.0025,0;7.0754,-3.7573,0;6.6653,-5.7148,0;4.2419,-5.0777,0;7.5033,-6.6414,0;6.8704,-4.7361,0;10.3061,-5.456,0;9.8418,-4.0303,0;2.1515,-2.8511,0;.868,2.0138,0;-.4337,1.2545,0;2.6153,-4.2824,0;9.3085,-6.5753,0;8.3694,-3.7207,0;.8677,-.9978,0;4.6246,-2.0477,0;3.7858,.5023,0;4.0963,4.0156,0;3.1453,4.3246,0;3.7753,4.6456,0;3.9443,-6.1554,0;3.2011,-5.4863,0;3.2381,-6.1924,0;2.5272,-1.4181,0;3.4783,-1.1091,0;2.8363,3.3735,0;3.7873,3.0645,0;3.4783,2.1135,0;2.5273,2.4225,0;5.5581,-4.9036,0;

Duplicates CHEMBL5188285_t0;CHEMBL5188285_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188250-0005188499/CHEMBL5188285_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188250-0005188499/CHEMBL5188285_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188250-0005188499/CHEMBL5188285_t0.sdf

Formula	C₂₆H₂₄FN₃O₆S
MW	525.55
InChIKey	OGQSNGLJRNZGMZ-LBOYIXSDNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	62
Number_Heavy_Atoms	37
Number_Rings	4
Number_Bonds	65
Rotat_Bonds	9
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	9
HB_Donor	1
HB_Acceptor	5
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	9
Lipinski_Violations	1
XLogP3	0
XLogP	3.83
logP	6.703
PSA	135.44
MR	136.763
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-127.00836
PM7_Total_Energy_ev	-6486.57861
PM7_Electronic_Energy_ev	-59674.26295
PM7_Dipole_Debye	12.49518
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.062
PM7_LUMO_Energy_ev	-1.249
PM7_COSMO_Area_square_ang	479.97
PM7_COSMO_Volue_cubic_ang	593.11
PM7_Electron_Affinity_ev	1.249
PM7_Ionization_Energy_ev	9.062
PM7_Energy_Gap_ev	7.813
PM7_Global_Hardness_ev	3.9065
PM7_Global_Softness_ev	0.2559836170485089
PM7_Chemical_Potential_ev	-5.1555
PM7_Electronigativity_ev	5.1555
PM7_Back_Donation_Energy_ev	-0.976625
PM7_Electrophilicity_ev	3.4019173492896453
OPENEYE_Name	~{N}-(2-fluorophenyl)sulfonyl-2-methoxy-5-[(5-nitro-1-propyl-indol-3-yl)methyl]benzamide
SMILES	c1ccc(c(c1)F)S(=O)(=O)NC(=O)c2cc(ccc2OC)Cc3cn(c4c3cc(cc4)[N+](=O)[O-])CCC
Canonical_SMILES	CCCn1cc(c2c1ccc(c2)[N](=O)O)Cc1ccc(c(c1)C(=O)NS(=O)(=O)c1ccccc1F)OC
InChI	1/C26H24FN3O6S/c1-3-12-29-16-18(20-15-19(30(32)33)9-10-23(20)29)13-17-8-11-24(36-2)21(14-17)26(31)28-37(34,35)25-7-5-4-6-22(25)27/h4-11,14-16H,3,12-13H2,1-2H3,(H,28,31)/f/h28H
InChI_3D	1S/C26H25FN3O6S/c1-3-12-29-16-18(20-15-19(30(32)33)9-10-23(20)29)13-17-8-11-24(36-2)21(14-17)26(31)28-37(34,35)25-7-5-4-6-22(25)27/h4-11,14-16H,3,12-13H2,1-2H3,(H,28,31)(H,32,33)
AuxInfo	1/1/N:22,23,25,1,2,7,8,3,5,4,6,26,24,10,9,11,14,15,17,12,13,19,16,18,20,21,36,28,27,29,31,30,32,33,34,35,37/E:(32,33)(34,35)/F:m/E:m/CRV:30.5,37.6/rA:61nCCCCCCCCCCCCCCCCCCCCCCCCCCNNN+O-OOOOOFSHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;d4;d3;s1;s2;;;;s9;s10;s3d10;d11s12;s4d12;s5d9;s6d13;d7;d8s19;s13;;;s14s15;s22;s25;s11s16s26;s21;s17;s29;d21;d29;;;s18s23;s19;s20s28d33d34;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s22;s22;s22;s23;s23;s23;s24;s24;s25;s25;s26;s26;s28;/rC:9.8168,-5.3534,0;9.5077,-4.4024,0;2.6404,-2.9558,0;.868,1.5138,0;0,1.0058,0;2.951,-3.9119,0;9.1519,-6.1005,0;8.5239,-4.1962,0;.868,-.4978,0;4.2905,-2.4198,0;3.2858,.5023,0;1.736,-.0012,0;4.6011,-3.3758,0;3.3117,-2.2146,0;2.6938,-.3125,0;1.736,1.0058,0;;3.9329,-4.1267,0;8.1681,-5.8943,0;7.8491,-4.9412,0;5.5798,-3.5809,0;3.6208,4.1701,0;3.5727,-5.8209,0;3.0028,-1.2636,0;3.3118,3.219,0;3.0028,2.268,0;2.6938,1.3169,0;5.8916,-4.531,0;-.8653,-.5013,0;-.8639,-1.5013,0;6.2468,-2.8358,0;-1.732,-.0025,0;7.0754,-3.7573,0;6.6653,-5.7148,0;4.2419,-5.0777,0;7.5033,-6.6414,0;6.8704,-4.7361,0;10.3061,-5.456,0;9.8418,-4.0303,0;2.1515,-2.8511,0;.868,2.0138,0;-.4337,1.2545,0;2.6153,-4.2824,0;9.3085,-6.5753,0;8.3694,-3.7207,0;.8677,-.9978,0;4.6246,-2.0477,0;3.7858,.5023,0;4.0963,4.0156,0;3.1453,4.3246,0;3.7753,4.6456,0;3.9443,-6.1554,0;3.2011,-5.4863,0;3.2381,-6.1924,0;2.5272,-1.4181,0;3.4783,-1.1091,0;2.8363,3.3735,0;3.7873,3.0645,0;3.4783,2.1135,0;2.5273,2.4225,0;5.5581,-4.9036,0;
Duplicates	CHEMBL5188285_t0;CHEMBL5188285_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188250-0005188499/CHEMBL5188285_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188250-0005188499/CHEMBL5188285_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188250-0005188499/CHEMBL5188285_t0.sdf