CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL111842_t0 (12931)

Formula C₂₄H₂₄N₆O₄S₂

MW 524.61

InChIKey QWVXVPSSURNIAY-MFNJDMHDNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 60

Number_Heavy_Atoms 36

Number_Rings 6

Number_Bonds 65

Rotat_Bonds 8

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 10

HB_Donor 2

HB_Acceptor 6

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 10

Lipinski_Violations 1

XLogP3 0

XLogP 2.73

logP 4.431

PSA 161.16

MR 147.447

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 14.51394

PM7_Total_Energy_ev -5920.74123

PM7_Electronic_Energy_ev -49269.48001

PM7_Dipole_Debye 7.86549

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.671

PM7_LUMO_Energy_ev -1.649

PM7_COSMO_Area_square_ang 503.2

PM7_COSMO_Volue_cubic_ang 562.84

PM7_Electron_Affinity_ev 1.649

PM7_Ionization_Energy_ev 8.671

PM7_Energy_Gap_ev 7.022

PM7_Global_Hardness_ev 3.511

PM7_Global_Softness_ev 0.28481913984619767

PM7_Chemical_Potential_ev -5.16

PM7_Electronigativity_ev 5.16

PM7_Back_Donation_Energy_ev -0.87775

PM7_Electrophilicity_ev 3.79174024494446

OPENEYE_Name 7-[3-[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]sulfonylpropoxy]-4~{H}-imidazo[4,5-b]quinolin-2-ol

SMILES c1ccc2c(c1)nc(s2)N3CCN(CC3)S(=O)(=O)CCCOc4ccc5c(c4)cc-6nc(nc6[nH]5)O

Canonical_SMILES Oc1nc2c(n1)cc1c([nH]2)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/h25,31H

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;s15d17;d16s17;s10s16;s13s18s19;s20s21;;;s17;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;s28;s33;/rC:-.3472,-12.8022,0;-1.353,-12.8036,0;.1495,-11.9336,0;.8679,.5078,0;;-1.8621,-11.9363,0;.8679,-1.5035,0;1.7371,-1.0057,0;-.3483,-11.0662,0;1.7357,0,0;0,-1.0057,0;-1.3553,-11.0676,0;-.8539,-9.5171,0;2.6037,-1.5046,0;3.4722,-1.0081,0;3.4726,-.0003,0;5.0234,-.5047,0;-1.7235,-8.0208,0;.0113,-8.0183,0;-1.7249,-7.0157,0;.0099,-7.0132,0;-.8625,-3.5069,0;-.8639,-2.5069,0;-.8611,-4.5069,0;-.0383,-10.108,0;4.4307,-1.3199,0;4.4313,.3108,0;2.6012,.5067,0;-.8554,-8.5171,0;-.8582,-6.5069,0;.1404,-5.5055,0;-1.8596,-5.5083,0;6.0234,-.505,0;-.8653,-1.5069,0;-1.6677,-10.1102,0;-.8596,-5.5069,0;-.0959,-13.2345,0;-1.6011,-13.2377,0;.6495,-11.9331,0;.8679,1.0078,0;-.4337,.2487,0;-2.3621,-11.937,0;.8677,-2.0035,0;2.6029,-2.0046,0;-1.8929,-8.4912,0;-2.2161,-7.9351,0;.5037,-7.9312,0;.1821,-8.4882,0;-2.217,-7.1041,0;-1.8984,-6.5467,0;.1821,-6.5438,0;.5023,-7.1003,0;-.3625,-3.5062,0;-1.3625,-3.5076,0;-1.3639,-2.5076,0;-.3639,-2.5062,0;-.3611,-4.5062,0;-1.3611,-4.5076,0;2.6005,1.0067,0;6.2735,-.0721,0;

Duplicates CHEMBL111842_t0;CHEMBL1203075_m2_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111750-0000111999/CHEMBL111842_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111750-0000111999/CHEMBL111842_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111750-0000111999/CHEMBL111842_t0.sdf

Formula	C₂₄H₂₄N₆O₄S₂
MW	524.61
InChIKey	QWVXVPSSURNIAY-MFNJDMHDNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	60
Number_Heavy_Atoms	36
Number_Rings	6
Number_Bonds	65
Rotat_Bonds	8
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	10
HB_Donor	2
HB_Acceptor	6
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	10
Lipinski_Violations	1
XLogP3	0
XLogP	2.73
logP	4.431
PSA	161.16
MR	147.447
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	14.51394
PM7_Total_Energy_ev	-5920.74123
PM7_Electronic_Energy_ev	-49269.48001
PM7_Dipole_Debye	7.86549
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.671
PM7_LUMO_Energy_ev	-1.649
PM7_COSMO_Area_square_ang	503.2
PM7_COSMO_Volue_cubic_ang	562.84
PM7_Electron_Affinity_ev	1.649
PM7_Ionization_Energy_ev	8.671
PM7_Energy_Gap_ev	7.022
PM7_Global_Hardness_ev	3.511
PM7_Global_Softness_ev	0.28481913984619767
PM7_Chemical_Potential_ev	-5.16
PM7_Electronigativity_ev	5.16
PM7_Back_Donation_Energy_ev	-0.87775
PM7_Electrophilicity_ev	3.79174024494446
OPENEYE_Name	7-[3-[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]sulfonylpropoxy]-4~{H}-imidazo[4,5-b]quinolin-2-ol
SMILES	c1ccc2c(c1)nc(s2)N3CCN(CC3)S(=O)(=O)CCCOc4ccc5c(c4)cc-6nc(nc6[nH]5)O
Canonical_SMILES	Oc1nc2c(n1)cc1c([nH]2)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/h25,31H
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;s15d17;d16s17;s10s16;s13s18s19;s20s21;;;s17;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;s28;s33;/rC:-.3472,-12.8022,0;-1.353,-12.8036,0;.1495,-11.9336,0;.8679,.5078,0;;-1.8621,-11.9363,0;.8679,-1.5035,0;1.7371,-1.0057,0;-.3483,-11.0662,0;1.7357,0,0;0,-1.0057,0;-1.3553,-11.0676,0;-.8539,-9.5171,0;2.6037,-1.5046,0;3.4722,-1.0081,0;3.4726,-.0003,0;5.0234,-.5047,0;-1.7235,-8.0208,0;.0113,-8.0183,0;-1.7249,-7.0157,0;.0099,-7.0132,0;-.8625,-3.5069,0;-.8639,-2.5069,0;-.8611,-4.5069,0;-.0383,-10.108,0;4.4307,-1.3199,0;4.4313,.3108,0;2.6012,.5067,0;-.8554,-8.5171,0;-.8582,-6.5069,0;.1404,-5.5055,0;-1.8596,-5.5083,0;6.0234,-.505,0;-.8653,-1.5069,0;-1.6677,-10.1102,0;-.8596,-5.5069,0;-.0959,-13.2345,0;-1.6011,-13.2377,0;.6495,-11.9331,0;.8679,1.0078,0;-.4337,.2487,0;-2.3621,-11.937,0;.8677,-2.0035,0;2.6029,-2.0046,0;-1.8929,-8.4912,0;-2.2161,-7.9351,0;.5037,-7.9312,0;.1821,-8.4882,0;-2.217,-7.1041,0;-1.8984,-6.5467,0;.1821,-6.5438,0;.5023,-7.1003,0;-.3625,-3.5062,0;-1.3625,-3.5076,0;-1.3639,-2.5076,0;-.3639,-2.5062,0;-.3611,-4.5062,0;-1.3611,-4.5076,0;2.6005,1.0067,0;6.2735,-.0721,0;
Duplicates	CHEMBL111842_t0;CHEMBL1203075_m2_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111750-0000111999/CHEMBL111842_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111750-0000111999/CHEMBL111842_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111750-0000111999/CHEMBL111842_t0.sdf