CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL110938_p0_t0 (11842)

Formula C₂₄H₂₆FN₅O₄S

MW 499.56

InChIKey JAJDVAOOUCCSCP-NEQLIHFBNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 61

Number_Heavy_Atoms 35

Number_Rings 5

Number_Bonds 65

Rotat_Bonds 9

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 9

HB_Donor 2

HB_Acceptor 5

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 9

Lipinski_Violations 0

XLogP3 0

XLogP 2.21

logP 3.8289

PSA 120.03

MR 138.476

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -63.50075

PM7_Total_Energy_ev -6050.6687

PM7_Electronic_Energy_ev -50422.8163

PM7_Dipole_Debye 5.72315

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.107

PM7_LUMO_Energy_ev -1.672

PM7_COSMO_Area_square_ang 491.31

PM7_COSMO_Volue_cubic_ang 553.76

PM7_Electron_Affinity_ev 1.672

PM7_Ionization_Energy_ev 9.107

PM7_Energy_Gap_ev 7.435

PM7_Global_Hardness_ev 3.7175

PM7_Global_Softness_ev 0.26899798251513113

PM7_Chemical_Potential_ev -5.3895

PM7_Electronigativity_ev 5.3895

PM7_Back_Donation_Energy_ev -0.929375

PM7_Electrophilicity_ev 3.9067532279757904

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

SMILES c1cc(ccc1CN2CCN(CC2)S(=O)(=O)CCCOc3ccc4c(c3)cc-5nc(nc5[nH]4)O)F

Canonical_SMILES Fc1ccc(cc1)CN1CCN(CC1)S(=O)(=O)CCCOc1ccc2c(c1)cc1c([nH]2)nc(n1)O

InChI 1/C24H26FN5O4S/c25-19-4-2-17(3-5-19)16-29-8-10-30(11-9-29)35(32,33)13-1-12-34-20-6-7-21-18(14-20)15-22-23(26-21)28-24(31)27-22/h2-7,14-15H,1,8-13,16H2,(H2,26,27,28,31)/f/h26,31H

InChI_3D 1S/C24H26FN5O4S/c25-19-4-2-17(3-5-19)16-29-8-10-30(11-9-29)35(32,33)13-1-12-34-20-6-7-21-18(14-20)15-22-23(26-21)28-24(31)27-22/h2-7,14-15H,1,8-13,16H2,(H2,26,27,28,31)

AuxInfo 1/1/N:22,1,2,5,6,4,3,17,18,19,20,23,24,7,13,21,9,8,12,11,10,14,15,16,34,27,25,26,28,29,32,30,31,33,35/E:(2,3)(4,5)(8,9)(10,11)(32,33)/F:m/E:m/CRV:35.6/rA:61nCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOOFSHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d3;d1;s2;;s7;s1d2;s3d8;s4d7;s5d6;s8;d13;s14;;;;s17;s18;s9;;s22;s22;s14d16;d15s16;s10s15;s17s18s21;s19s20;;;s16;s11s23;s12;s24s29d30d31;s1;s2;s3;s4;s5;s6;s7;s13;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s27;s32;/rC:.0157,-11.0134,0;-1.7193,-11.0159,0;.8679,.5078,0;;.0171,-12.0186,0;-1.7179,-12.0211,0;.8679,-1.5035,0;1.7371,-1.0057,0;-.8525,-10.5171,0;1.7357,0,0;0,-1.0057,0;-.8497,-12.5275,0;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;-.8539,-9.5171,0;-.8625,-3.5069,0;-.8639,-2.5069,0;-.8611,-4.5069,0;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;-.8482,-13.5275,0;-.8596,-5.5069,0;.448,-10.7621,0;-2.1523,-10.7658,0;.8679,1.0078,0;-.4337,.2487,0;.4512,-12.2667,0;-2.1513,-12.2704,0;.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;-1.3539,-9.5178,0;-.3539,-9.5164,0;-.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 CHEMBL110938_p0_t0;CHEMBL1203091_m2_p0_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110750-0000110999/CHEMBL110938_p0_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110750-0000110999/CHEMBL110938_p0_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110750-0000110999/CHEMBL110938_p0_t0.sdf

Formula	C₂₄H₂₆FN₅O₄S
MW	499.56
InChIKey	JAJDVAOOUCCSCP-NEQLIHFBNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	61
Number_Heavy_Atoms	35
Number_Rings	5
Number_Bonds	65
Rotat_Bonds	9
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	9
HB_Donor	2
HB_Acceptor	5
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	9
Lipinski_Violations	0
XLogP3	0
XLogP	2.21
logP	3.8289
PSA	120.03
MR	138.476
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-63.50075
PM7_Total_Energy_ev	-6050.6687
PM7_Electronic_Energy_ev	-50422.8163
PM7_Dipole_Debye	5.72315
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.107
PM7_LUMO_Energy_ev	-1.672
PM7_COSMO_Area_square_ang	491.31
PM7_COSMO_Volue_cubic_ang	553.76
PM7_Electron_Affinity_ev	1.672
PM7_Ionization_Energy_ev	9.107
PM7_Energy_Gap_ev	7.435
PM7_Global_Hardness_ev	3.7175
PM7_Global_Softness_ev	0.26899798251513113
PM7_Chemical_Potential_ev	-5.3895
PM7_Electronigativity_ev	5.3895
PM7_Back_Donation_Energy_ev	-0.929375
PM7_Electrophilicity_ev	3.9067532279757904
OPENEYE_Name	7-[3-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]sulfonylpropoxy]-4~{H}-imidazo[4,5-b]quinolin-2-ol
SMILES	c1cc(ccc1CN2CCN(CC2)S(=O)(=O)CCCOc3ccc4c(c3)cc-5nc(nc5[nH]4)O)F
Canonical_SMILES	Fc1ccc(cc1)CN1CCN(CC1)S(=O)(=O)CCCOc1ccc2c(c1)cc1c([nH]2)nc(n1)O
InChI	1/C24H26FN5O4S/c25-19-4-2-17(3-5-19)16-29-8-10-30(11-9-29)35(32,33)13-1-12-34-20-6-7-21-18(14-20)15-22-23(26-21)28-24(31)27-22/h2-7,14-15H,1,8-13,16H2,(H2,26,27,28,31)/f/h26,31H
InChI_3D	1S/C24H26FN5O4S/c25-19-4-2-17(3-5-19)16-29-8-10-30(11-9-29)35(32,33)13-1-12-34-20-6-7-21-18(14-20)15-22-23(26-21)28-24(31)27-22/h2-7,14-15H,1,8-13,16H2,(H2,26,27,28,31)
AuxInfo	1/1/N:22,1,2,5,6,4,3,17,18,19,20,23,24,7,13,21,9,8,12,11,10,14,15,16,34,27,25,26,28,29,32,30,31,33,35/E:(2,3)(4,5)(8,9)(10,11)(32,33)/F:m/E:m/CRV:35.6/rA:61nCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOOFSHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d3;d1;s2;;s7;s1d2;s3d8;s4d7;s5d6;s8;d13;s14;;;;s17;s18;s9;;s22;s22;s14d16;d15s16;s10s15;s17s18s21;s19s20;;;s16;s11s23;s12;s24s29d30d31;s1;s2;s3;s4;s5;s6;s7;s13;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s27;s32;/rC:.0157,-11.0134,0;-1.7193,-11.0159,0;.8679,.5078,0;;.0171,-12.0186,0;-1.7179,-12.0211,0;.8679,-1.5035,0;1.7371,-1.0057,0;-.8525,-10.5171,0;1.7357,0,0;0,-1.0057,0;-.8497,-12.5275,0;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;-.8539,-9.5171,0;-.8625,-3.5069,0;-.8639,-2.5069,0;-.8611,-4.5069,0;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;-.8482,-13.5275,0;-.8596,-5.5069,0;.448,-10.7621,0;-2.1523,-10.7658,0;.8679,1.0078,0;-.4337,.2487,0;.4512,-12.2667,0;-2.1513,-12.2704,0;.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;-1.3539,-9.5178,0;-.3539,-9.5164,0;-.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	CHEMBL110938_p0_t0;CHEMBL1203091_m2_p0_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110750-0000110999/CHEMBL110938_p0_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110750-0000110999/CHEMBL110938_p0_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110750-0000110999/CHEMBL110938_p0_t0.sdf