CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL112418_t1 (13617)

Formula C₂₂H₂₈N₄O₆S

MW 476.55

InChIKey MBBKSPFSMDARNV-XBXBPLPCNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 61

Number_Heavy_Atoms 33

Number_Rings 4

Number_Bonds 64

Rotat_Bonds 10

Unbranched_Chain 5

Chiral_Centers 0

ONatoms 10

HB_Donor 2

HB_Acceptor 5

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 10

Lipinski_Violations 0

XLogP3 0

XLogP 1.88

logP 3.6178

PSA 142.83

MR 128.924

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -192.2845

PM7_Total_Energy_ev -5773.72025

PM7_Electronic_Energy_ev -45969.6321

PM7_Dipole_Debye 6.99802

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.859

PM7_LUMO_Energy_ev -1.457

PM7_COSMO_Area_square_ang 484.02

PM7_COSMO_Volue_cubic_ang 534.39

PM7_Electron_Affinity_ev 1.457

PM7_Ionization_Energy_ev 8.859

PM7_Energy_Gap_ev 7.402

PM7_Global_Hardness_ev 3.701

PM7_Global_Softness_ev 0.27019724398811135

PM7_Chemical_Potential_ev -5.158

PM7_Electronigativity_ev 5.158

PM7_Back_Donation_Energy_ev -0.92525

PM7_Electrophilicity_ev 3.594293974601459

OPENEYE_Name ethyl 4-[4-[(2-oxo-1,3-dihydroimidazo[4,5-b]quinolin-7-yl)oxy]butylsulfonyl]piperidine-1-carboxylate

SMILES c1cc(cc2c1nc3c(c2)[nH]c(=O)[nH]3)OCCCCS(=O)(=O)C4CCN(CC4)C(=O)OCC

Canonical_SMILES CCOC(=O)N1CCC(CC1)S(=O)(=O)CCCCOc1ccc2c(c1)cc1c(n2)[nH]c(=O)[nH]1

InChI 1/C22H28N4O6S/c1-2-31-22(28)26-9-7-17(8-10-26)33(29,30)12-4-3-11-32-16-5-6-18-15(13-16)14-19-20(23-18)25-21(27)24-19/h5-6,13-14,17H,2-4,7-12H2,1H3,(H2,23,24,25,27)/f/h24-25H

InChI_3D 1S/C22H28N4O6S/c1-2-31-22(28)26-9-7-17(8-10-26)33(29,30)12-4-3-11-32-16-5-6-18-15(13-16)14-19-20(23-18)25-21(27)24-19/h5-6,13-14,17H,2-4,7-12H2,1H3,(H2,23,24,25,27)

AuxInfo 1/1/N:17,20,18,19,2,1,12,13,14,15,21,22,3,7,4,6,16,5,8,9,10,11,25,23,24,26,30,27,28,29,32,31,33/E:(7,8)(9,10)(29,30)/F:m/E:m/CRV:33.6/rA:61nCCCCCCCCCCCCCCCCCCCCCCNNNNOOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s3;s1d4;s2d3;s4;d7;s8;;;;;s12;s13;s12s13;;;s18;s17;s18;s19;s8s10;s9s10;s5d9;s11s14s15;d11;;;d10;s6s21;s11s20;s16s22d28d29;s1;s2;s3;s7;s12;s12;s13;s13;s14;s14;s15;s15;s16;s17;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s24;/rC:.8679,-.4978,0;;.8679,1.5135,0;1.7357,1.0057,0;1.7371,0,0;0,1.0057,0;2.6012,1.5124,0;3.4726,1.0054,0;3.4722,-.0024,0;5.0234,.501,0;-3.3097,11.1291,0;-.544,9.1926,0;-1.871,8.0748,0;-1.1917,9.9613,0;-2.5186,8.8435,0;-.887,8.2532,0;-4.9746,9.0729,0;-.8733,3.5032,0;-.8761,4.5032,0;-4.6344,10.0132,0;-.8704,2.5032,0;-.879,5.5032,0;4.4313,1.3165,0;4.4307,-.3142,0;2.6037,-.4989,0;-2.1822,9.7907,0;-2.9695,12.0695,0;-1.8819,6.5003,0;.1181,6.5061,0;6.0234,.5007,0;-.8675,1.5032,0;-4.2941,10.9536,0;-.8819,6.5032,0;.8677,-.9978,0;-.4327,-.2506,0;.8679,2.0135,0;2.6005,2.0124,0;-.111,8.9425,0;-.223,9.5759,0;-2.3033,7.8235,0;-1.6982,7.6056,0;-.7586,10.2113,0;-1.3617,10.4315,0;-2.9531,9.091,0;-2.8385,8.4593,0;-.3945,8.1668,0;-5.4447,9.243,0;-4.5044,8.9028,0;-5.1447,8.6027,0;-1.3733,3.5017,0;-.3733,3.5046,0;-.3761,4.5046,0;-1.3761,4.5017,0;-4.1642,9.8431,0;-5.1045,10.1833,0;-1.3704,2.5017,0;-.3704,2.5046,0;-.379,5.5046,0;-1.379,5.5017,0;4.586,1.792,0;4.585,-.7898,0;

Duplicates CHEMBL112418_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112250-0000112499/CHEMBL112418_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112250-0000112499/CHEMBL112418_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112250-0000112499/CHEMBL112418_t1.sdf

Formula	C₂₂H₂₈N₄O₆S
MW	476.55
InChIKey	MBBKSPFSMDARNV-XBXBPLPCNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	61
Number_Heavy_Atoms	33
Number_Rings	4
Number_Bonds	64
Rotat_Bonds	10
Unbranched_Chain	5
Chiral_Centers	0
ONatoms	10
HB_Donor	2
HB_Acceptor	5
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	10
Lipinski_Violations	0
XLogP3	0
XLogP	1.88
logP	3.6178
PSA	142.83
MR	128.924
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-192.2845
PM7_Total_Energy_ev	-5773.72025
PM7_Electronic_Energy_ev	-45969.6321
PM7_Dipole_Debye	6.99802
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.859
PM7_LUMO_Energy_ev	-1.457
PM7_COSMO_Area_square_ang	484.02
PM7_COSMO_Volue_cubic_ang	534.39
PM7_Electron_Affinity_ev	1.457
PM7_Ionization_Energy_ev	8.859
PM7_Energy_Gap_ev	7.402
PM7_Global_Hardness_ev	3.701
PM7_Global_Softness_ev	0.27019724398811135
PM7_Chemical_Potential_ev	-5.158
PM7_Electronigativity_ev	5.158
PM7_Back_Donation_Energy_ev	-0.92525
PM7_Electrophilicity_ev	3.594293974601459
OPENEYE_Name	ethyl 4-[4-[(2-oxo-1,3-dihydroimidazo[4,5-b]quinolin-7-yl)oxy]butylsulfonyl]piperidine-1-carboxylate
SMILES	c1cc(cc2c1nc3c(c2)[nH]c(=O)[nH]3)OCCCCS(=O)(=O)C4CCN(CC4)C(=O)OCC
Canonical_SMILES	CCOC(=O)N1CCC(CC1)S(=O)(=O)CCCCOc1ccc2c(c1)cc1c(n2)[nH]c(=O)[nH]1
InChI	1/C22H28N4O6S/c1-2-31-22(28)26-9-7-17(8-10-26)33(29,30)12-4-3-11-32-16-5-6-18-15(13-16)14-19-20(23-18)25-21(27)24-19/h5-6,13-14,17H,2-4,7-12H2,1H3,(H2,23,24,25,27)/f/h24-25H
InChI_3D	1S/C22H28N4O6S/c1-2-31-22(28)26-9-7-17(8-10-26)33(29,30)12-4-3-11-32-16-5-6-18-15(13-16)14-19-20(23-18)25-21(27)24-19/h5-6,13-14,17H,2-4,7-12H2,1H3,(H2,23,24,25,27)
AuxInfo	1/1/N:17,20,18,19,2,1,12,13,14,15,21,22,3,7,4,6,16,5,8,9,10,11,25,23,24,26,30,27,28,29,32,31,33/E:(7,8)(9,10)(29,30)/F:m/E:m/CRV:33.6/rA:61nCCCCCCCCCCCCCCCCCCCCCCNNNNOOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s3;s1d4;s2d3;s4;d7;s8;;;;;s12;s13;s12s13;;;s18;s17;s18;s19;s8s10;s9s10;s5d9;s11s14s15;d11;;;d10;s6s21;s11s20;s16s22d28d29;s1;s2;s3;s7;s12;s12;s13;s13;s14;s14;s15;s15;s16;s17;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s24;/rC:.8679,-.4978,0;;.8679,1.5135,0;1.7357,1.0057,0;1.7371,0,0;0,1.0057,0;2.6012,1.5124,0;3.4726,1.0054,0;3.4722,-.0024,0;5.0234,.501,0;-3.3097,11.1291,0;-.544,9.1926,0;-1.871,8.0748,0;-1.1917,9.9613,0;-2.5186,8.8435,0;-.887,8.2532,0;-4.9746,9.0729,0;-.8733,3.5032,0;-.8761,4.5032,0;-4.6344,10.0132,0;-.8704,2.5032,0;-.879,5.5032,0;4.4313,1.3165,0;4.4307,-.3142,0;2.6037,-.4989,0;-2.1822,9.7907,0;-2.9695,12.0695,0;-1.8819,6.5003,0;.1181,6.5061,0;6.0234,.5007,0;-.8675,1.5032,0;-4.2941,10.9536,0;-.8819,6.5032,0;.8677,-.9978,0;-.4327,-.2506,0;.8679,2.0135,0;2.6005,2.0124,0;-.111,8.9425,0;-.223,9.5759,0;-2.3033,7.8235,0;-1.6982,7.6056,0;-.7586,10.2113,0;-1.3617,10.4315,0;-2.9531,9.091,0;-2.8385,8.4593,0;-.3945,8.1668,0;-5.4447,9.243,0;-4.5044,8.9028,0;-5.1447,8.6027,0;-1.3733,3.5017,0;-.3733,3.5046,0;-.3761,4.5046,0;-1.3761,4.5017,0;-4.1642,9.8431,0;-5.1045,10.1833,0;-1.3704,2.5017,0;-.3704,2.5046,0;-.379,5.5046,0;-1.379,5.5017,0;4.586,1.792,0;4.585,-.7898,0;
Duplicates	CHEMBL112418_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112250-0000112499/CHEMBL112418_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112250-0000112499/CHEMBL112418_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112250-0000112499/CHEMBL112418_t1.sdf