CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL111842_t1 (12932)

Formula C₂₄H₂₄N₆O₄S₂

MW 524.61

InChIKey QWVXVPSSURNIAY-SKKVRFOWNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 60

Number_Heavy_Atoms 36

Number_Rings 6

Number_Bonds 65

Rotat_Bonds 7

Unbranched_Chain 4

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 1

XLogP3 0

XLogP 2.88

logP 4.0187

PSA 160.9

MR 148.249

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -20.82732

PM7_Total_Energy_ev -5922.27599

PM7_Electronic_Energy_ev -49289.5268

PM7_Dipole_Debye 4.55573

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.638

PM7_LUMO_Energy_ev -1.507

PM7_COSMO_Area_square_ang 502.94

PM7_COSMO_Volue_cubic_ang 564.8

PM7_Electron_Affinity_ev 1.507

PM7_Ionization_Energy_ev 8.638

PM7_Energy_Gap_ev 7.131

PM7_Global_Hardness_ev 3.5655

PM7_Global_Softness_ev 0.28046557285093254

PM7_Chemical_Potential_ev -5.0725

PM7_Electronigativity_ev 5.0725

PM7_Back_Donation_Energy_ev -0.891375

PM7_Electrophilicity_ev 3.608225529378769

OPENEYE_Name 7-[3-[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]sulfonylpropoxy]-1,3-dihydroimidazo[4,5-b]quinolin-2-one

SMILES c1ccc2c(c1)nc(s2)N3CCN(CC3)S(=O)(=O)CCCOc4ccc5c(c4)cc6c(n5)[nH]c(=O)[nH]6

Canonical_SMILES O=c1[nH]c2c([nH]1)cc1c(n2)ccc(c1)OCCCS(=O)(=O)N1CCN(CC1)c1nc2c(s1)cccc2

InChI 1/C24H24N6O4S2/c31-23-26-20-15-16-14-17(6-7-18(16)25-22(20)28-23)34-12-3-13-36(32,33)30-10-8-29(9-11-30)24-27-19-4-1-2-5-21(19)35-24/h1-2,4-7,14-15H,3,8-13H2,(H2,25,26,28,31)/f/h26,28H

InChI_3D 1S/C24H24N6O4S2/c31-23-26-20-15-16-14-17(6-7-18(16)25-22(20)28-23)34-12-3-13-36(32,33)30-10-8-29(9-11-30)24-27-19-4-1-2-5-21(19)35-24/h1-2,4-7,14-15H,3,8-13H2,(H2,25,26,28,31)

AuxInfo 1/1/N:1,2,22,3,6,5,4,18,19,20,21,23,24,7,14,8,11,10,9,15,12,16,17,13,28,26,25,27,29,30,33,31,32,34,35,36/E:(8,9)(10,11)(32,33)/F:m/E:m/CRV:36.6/rA:60nCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOOOSSHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;d4;s2;;s7;d3;s4d8;s5d7;d6s9;;s8;d14;s15;;;;s18;s19;;s22;s22;s9d13;s15s17;s16s17;s10d16;s13s18s19;s20s21;;;d17;s11s23;s12s13;s24s30d31d32;s1;s2;s3;s4;s5;s6;s7;s14;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s26;s27;/rC:-10.3814,-4.6072,0;-10.8868,-3.7376,0;-9.3808,-4.6015,0;.8679,-.4978,0;;-10.3916,-2.8622,0;.8679,1.5135,0;1.7357,1.0057,0;-8.8799,-3.736,0;1.7371,0,0;0,1.0057,0;-9.3858,-2.8653,0;-7.7929,-2.522,0;2.6012,1.5124,0;3.4726,1.0054,0;3.4722,-.0024,0;5.0234,.501,0;-6.934,-1.0195,0;-6.0622,-2.5193,0;-6.065,-.5144,0;-5.1932,-2.0143,0;-2.5966,.4982,0;-1.732,1.0007,0;-3.4612,-.0043,0;-7.8953,-3.5239,0;4.4313,1.3165,0;4.4307,-.3142,0;2.6037,-.4989,0;-6.9283,-2.0195,0;-5.1903,-1.0093,0;-3.8233,-1.3714,0;-4.8283,.3578,0;6.0234,.5007,0;-.8675,1.5032,0;-8.714,-2.1151,0;-4.3258,-.5068,0;-10.6296,-5.0413,0;-11.3868,-3.7405,0;-9.1298,-5.0339,0;.8677,-.9978,0;-.4327,-.2506,0;-10.6428,-2.4299,0;.8679,2.0135,0;2.6005,2.0124,0;-7.426,-1.1086,0;-7.1068,-.5503,0;-5.7401,-2.9017,0;-6.3832,-2.9027,0;-6.3882,-.1329,0;-5.7462,-.1292,0;-4.7008,-1.9279,0;-5.0218,-2.484,0;-2.3454,.0659,0;-2.8479,.9305,0;-1.9833,1.433,0;-1.4808,.5684,0;-3.2099,-.4366,0;-3.7124,.428,0;4.586,1.792,0;4.585,-.7898,0;

Duplicates CHEMBL111842_t1;CHEMBL1203075_m2_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111750-0000111999/CHEMBL111842_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111750-0000111999/CHEMBL111842_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111750-0000111999/CHEMBL111842_t1.sdf

Formula	C₂₄H₂₄N₆O₄S₂
MW	524.61
InChIKey	QWVXVPSSURNIAY-SKKVRFOWNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	60
Number_Heavy_Atoms	36
Number_Rings	6
Number_Bonds	65
Rotat_Bonds	7
Unbranched_Chain	4
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	1
XLogP3	0
XLogP	2.88
logP	4.0187
PSA	160.9
MR	148.249
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-20.82732
PM7_Total_Energy_ev	-5922.27599
PM7_Electronic_Energy_ev	-49289.5268
PM7_Dipole_Debye	4.55573
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.638
PM7_LUMO_Energy_ev	-1.507
PM7_COSMO_Area_square_ang	502.94
PM7_COSMO_Volue_cubic_ang	564.8
PM7_Electron_Affinity_ev	1.507
PM7_Ionization_Energy_ev	8.638
PM7_Energy_Gap_ev	7.131
PM7_Global_Hardness_ev	3.5655
PM7_Global_Softness_ev	0.28046557285093254
PM7_Chemical_Potential_ev	-5.0725
PM7_Electronigativity_ev	5.0725
PM7_Back_Donation_Energy_ev	-0.891375
PM7_Electrophilicity_ev	3.608225529378769
OPENEYE_Name	7-[3-[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]sulfonylpropoxy]-1,3-dihydroimidazo[4,5-b]quinolin-2-one
SMILES	c1ccc2c(c1)nc(s2)N3CCN(CC3)S(=O)(=O)CCCOc4ccc5c(c4)cc6c(n5)[nH]c(=O)[nH]6
Canonical_SMILES	O=c1[nH]c2c([nH]1)cc1c(n2)ccc(c1)OCCCS(=O)(=O)N1CCN(CC1)c1nc2c(s1)cccc2
InChI	1/C24H24N6O4S2/c31-23-26-20-15-16-14-17(6-7-18(16)25-22(20)28-23)34-12-3-13-36(32,33)30-10-8-29(9-11-30)24-27-19-4-1-2-5-21(19)35-24/h1-2,4-7,14-15H,3,8-13H2,(H2,25,26,28,31)/f/h26,28H
InChI_3D	1S/C24H24N6O4S2/c31-23-26-20-15-16-14-17(6-7-18(16)25-22(20)28-23)34-12-3-13-36(32,33)30-10-8-29(9-11-30)24-27-19-4-1-2-5-21(19)35-24/h1-2,4-7,14-15H,3,8-13H2,(H2,25,26,28,31)
AuxInfo	1/1/N:1,2,22,3,6,5,4,18,19,20,21,23,24,7,14,8,11,10,9,15,12,16,17,13,28,26,25,27,29,30,33,31,32,34,35,36/E:(8,9)(10,11)(32,33)/F:m/E:m/CRV:36.6/rA:60nCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOOOSSHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;d4;s2;;s7;d3;s4d8;s5d7;d6s9;;s8;d14;s15;;;;s18;s19;;s22;s22;s9d13;s15s17;s16s17;s10d16;s13s18s19;s20s21;;;d17;s11s23;s12s13;s24s30d31d32;s1;s2;s3;s4;s5;s6;s7;s14;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s26;s27;/rC:-10.3814,-4.6072,0;-10.8868,-3.7376,0;-9.3808,-4.6015,0;.8679,-.4978,0;;-10.3916,-2.8622,0;.8679,1.5135,0;1.7357,1.0057,0;-8.8799,-3.736,0;1.7371,0,0;0,1.0057,0;-9.3858,-2.8653,0;-7.7929,-2.522,0;2.6012,1.5124,0;3.4726,1.0054,0;3.4722,-.0024,0;5.0234,.501,0;-6.934,-1.0195,0;-6.0622,-2.5193,0;-6.065,-.5144,0;-5.1932,-2.0143,0;-2.5966,.4982,0;-1.732,1.0007,0;-3.4612,-.0043,0;-7.8953,-3.5239,0;4.4313,1.3165,0;4.4307,-.3142,0;2.6037,-.4989,0;-6.9283,-2.0195,0;-5.1903,-1.0093,0;-3.8233,-1.3714,0;-4.8283,.3578,0;6.0234,.5007,0;-.8675,1.5032,0;-8.714,-2.1151,0;-4.3258,-.5068,0;-10.6296,-5.0413,0;-11.3868,-3.7405,0;-9.1298,-5.0339,0;.8677,-.9978,0;-.4327,-.2506,0;-10.6428,-2.4299,0;.8679,2.0135,0;2.6005,2.0124,0;-7.426,-1.1086,0;-7.1068,-.5503,0;-5.7401,-2.9017,0;-6.3832,-2.9027,0;-6.3882,-.1329,0;-5.7462,-.1292,0;-4.7008,-1.9279,0;-5.0218,-2.484,0;-2.3454,.0659,0;-2.8479,.9305,0;-1.9833,1.433,0;-1.4808,.5684,0;-3.2099,-.4366,0;-3.7124,.428,0;4.586,1.792,0;4.585,-.7898,0;
Duplicates	CHEMBL111842_t1;CHEMBL1203075_m2_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111750-0000111999/CHEMBL111842_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111750-0000111999/CHEMBL111842_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111750-0000111999/CHEMBL111842_t1.sdf