CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL111700_p7_t0 (12774)

Formula C₂₄H₃₄N₅O₄S

MW 488.62

InChIKey FPLICEBMVDOYMA-XPFUUWQWNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 68

Number_Heavy_Atoms 34

Number_Rings 5

Number_Bonds 72

Rotat_Bonds 9

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 9

HB_Donor 3

HB_Acceptor 5

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 9

Lipinski_Violations 0

XLogP3 0

XLogP 2.64

logP 4.2841

PSA 121.23

MR 141.721

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 77.59013

PM7_Total_Energy_ev -5687.64849

PM7_Electronic_Energy_ev -50653.80364

PM7_Dipole_Debye 23.56188

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.594

PM7_LUMO_Energy_ev -3.928

PM7_COSMO_Area_square_ang 499.42

PM7_COSMO_Volue_cubic_ang 571.07

PM7_Electron_Affinity_ev 3.928

PM7_Ionization_Energy_ev 10.594

PM7_Energy_Gap_ev 6.666

PM7_Global_Hardness_ev 3.333

PM7_Global_Softness_ev 0.3000300030003

PM7_Chemical_Potential_ev -7.261

PM7_Electronigativity_ev 7.261

PM7_Back_Donation_Energy_ev -0.83325

PM7_Electrophilicity_ev 7.909109060906091

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

SMILES c1cc(cc2c1[nH]c-3nc(nc3c2)O)OCCCS(=O)(=O)N4CC[NH+](CC4)CC5CCCCC5

Canonical_SMILES Oc1nc2c(n1)cc1c([nH]2)ccc(c1)OCCCS(=O)(=O)N1CC[NH+](CC1)CC1CCCCC1

InChI 1/C24H33N5O4S/c30-24-26-22-16-19-15-20(7-8-21(19)25-23(22)27-24)33-13-4-14-34(31,32)29-11-9-28(10-12-29)17-18-5-2-1-3-6-18/h7-8,15-16,18H,1-6,9-14,17H2,(H2,25,26,27,30)/p+1/fC24H34N5O4S/h25,28,30H/q+1

InChI_3D 1S/C24H33N5O4S/c30-24-26-22-16-19-15-20(7-8-21(19)25-23(22)27-24)33-13-4-14-34(31,32)29-11-9-28(10-12-29)17-18-5-2-1-3-6-18/h7-8,15-16,18H,1-6,9-14,17H2,(H2,25,26,27,30)/p+1

AuxInfo 1/1/N:11,12,13,22,14,15,2,1,16,17,18,19,23,24,3,7,21,20,4,6,5,8,9,10,27,25,26,28,29,32,30,31,33,34/E:(2,3)(5,6)(9,10)(11,12)(31,32)/F:m/E:m/CRV:34.6/rA:68nCCCCCCCCCCCCCCCCCCCCCCCCNNNN+NOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s3;s1d4;s2d3;s4;d7;s8;;;s11;s11;s12;s13;;;s16;s17;s14s15;s20;;s22;s22;s8d10;d9s10;s5s9;s16s17s21;s18s19;;;s10;s6s23;s24s29d30d31;s1;s2;s3;s7;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s21;s21;s22;s22;s23;s23;s24;s24;s27;s32;s28;/rC:.8679,.5078,0;;.8679,-1.5035,0;1.7371,-1.0057,0;1.7357,0,0;0,-1.0057,0;2.6037,-1.5046,0;3.4722,-1.0081,0;3.4726,-.0003,0;5.0234,-.5047,0;1.4061,-13.2011,0;.5379,-12.7048,0;2.2729,-12.7024,0;.5366,-11.6996,0;2.2716,-11.6972,0;.0113,-8.0084,0;-1.7235,-8.0109,0;.0099,-7.0033,0;-1.7249,-7.0058,0;1.4034,-11.1907,0;.274,-9.8539,0;-.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;-.8596,-5.5069,0;.8679,1.0078,0;-.4337,.2487,0;.8677,-2.0035,0;2.6029,-2.0046,0;1.7277,-13.584,0;1.0856,-13.5849,0;.3685,-13.1752,0;.0453,-12.6192,0;2.7653,-12.6154,0;2.4437,-13.1724,0;.0444,-11.7881,0;.3631,-11.2307,0;2.4438,-11.2278,0;2.7639,-11.7844,0;.5034,-7.9199,0;.1848,-8.4773,0;-1.8956,-8.4803,0;-2.2158,-7.9238,0;.1794,-6.5329,0;.5025,-7.089,0;-2.2173,-7.0928,0;-1.8957,-6.5358,0;1.725,-10.8079,0;-.1079,-10.1766,0;.6559,-9.5313,0;-.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;-1.1769,-8.9,0;

Duplicates CHEMBL111700_p7_t0;CHEMBL1203069_m2_p7_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111500-0000111749/CHEMBL111700_p7_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111500-0000111749/CHEMBL111700_p7_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111500-0000111749/CHEMBL111700_p7_t0.sdf

Formula	C₂₄H₃₄N₅O₄S
MW	488.62
InChIKey	FPLICEBMVDOYMA-XPFUUWQWNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	68
Number_Heavy_Atoms	34
Number_Rings	5
Number_Bonds	72
Rotat_Bonds	9
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	9
HB_Donor	3
HB_Acceptor	5
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	9
Lipinski_Violations	0
XLogP3	0
XLogP	2.64
logP	4.2841
PSA	121.23
MR	141.721
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	77.59013
PM7_Total_Energy_ev	-5687.64849
PM7_Electronic_Energy_ev	-50653.80364
PM7_Dipole_Debye	23.56188
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.594
PM7_LUMO_Energy_ev	-3.928
PM7_COSMO_Area_square_ang	499.42
PM7_COSMO_Volue_cubic_ang	571.07
PM7_Electron_Affinity_ev	3.928
PM7_Ionization_Energy_ev	10.594
PM7_Energy_Gap_ev	6.666
PM7_Global_Hardness_ev	3.333
PM7_Global_Softness_ev	0.3000300030003
PM7_Chemical_Potential_ev	-7.261
PM7_Electronigativity_ev	7.261
PM7_Back_Donation_Energy_ev	-0.83325
PM7_Electrophilicity_ev	7.909109060906091
OPENEYE_Name	7-[3-[4-(cyclohexylmethyl)piperazin-4-ium-1-yl]sulfonylpropoxy]-4~{H}-imidazo[4,5-b]quinolin-2-ol
SMILES	c1cc(cc2c1[nH]c-3nc(nc3c2)O)OCCCS(=O)(=O)N4CC[NH+](CC4)CC5CCCCC5
Canonical_SMILES	Oc1nc2c(n1)cc1c([nH]2)ccc(c1)OCCCS(=O)(=O)N1CC[NH+](CC1)CC1CCCCC1
InChI	1/C24H33N5O4S/c30-24-26-22-16-19-15-20(7-8-21(19)25-23(22)27-24)33-13-4-14-34(31,32)29-11-9-28(10-12-29)17-18-5-2-1-3-6-18/h7-8,15-16,18H,1-6,9-14,17H2,(H2,25,26,27,30)/p+1/fC24H34N5O4S/h25,28,30H/q+1
InChI_3D	1S/C24H33N5O4S/c30-24-26-22-16-19-15-20(7-8-21(19)25-23(22)27-24)33-13-4-14-34(31,32)29-11-9-28(10-12-29)17-18-5-2-1-3-6-18/h7-8,15-16,18H,1-6,9-14,17H2,(H2,25,26,27,30)/p+1
AuxInfo	1/1/N:11,12,13,22,14,15,2,1,16,17,18,19,23,24,3,7,21,20,4,6,5,8,9,10,27,25,26,28,29,32,30,31,33,34/E:(2,3)(5,6)(9,10)(11,12)(31,32)/F:m/E:m/CRV:34.6/rA:68nCCCCCCCCCCCCCCCCCCCCCCCCNNNN+NOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s3;s1d4;s2d3;s4;d7;s8;;;s11;s11;s12;s13;;;s16;s17;s14s15;s20;;s22;s22;s8d10;d9s10;s5s9;s16s17s21;s18s19;;;s10;s6s23;s24s29d30d31;s1;s2;s3;s7;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s21;s21;s22;s22;s23;s23;s24;s24;s27;s32;s28;/rC:.8679,.5078,0;;.8679,-1.5035,0;1.7371,-1.0057,0;1.7357,0,0;0,-1.0057,0;2.6037,-1.5046,0;3.4722,-1.0081,0;3.4726,-.0003,0;5.0234,-.5047,0;1.4061,-13.2011,0;.5379,-12.7048,0;2.2729,-12.7024,0;.5366,-11.6996,0;2.2716,-11.6972,0;.0113,-8.0084,0;-1.7235,-8.0109,0;.0099,-7.0033,0;-1.7249,-7.0058,0;1.4034,-11.1907,0;.274,-9.8539,0;-.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;-.8596,-5.5069,0;.8679,1.0078,0;-.4337,.2487,0;.8677,-2.0035,0;2.6029,-2.0046,0;1.7277,-13.584,0;1.0856,-13.5849,0;.3685,-13.1752,0;.0453,-12.6192,0;2.7653,-12.6154,0;2.4437,-13.1724,0;.0444,-11.7881,0;.3631,-11.2307,0;2.4438,-11.2278,0;2.7639,-11.7844,0;.5034,-7.9199,0;.1848,-8.4773,0;-1.8956,-8.4803,0;-2.2158,-7.9238,0;.1794,-6.5329,0;.5025,-7.089,0;-2.2173,-7.0928,0;-1.8957,-6.5358,0;1.725,-10.8079,0;-.1079,-10.1766,0;.6559,-9.5313,0;-.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;-1.1769,-8.9,0;
Duplicates	CHEMBL111700_p7_t0;CHEMBL1203069_m2_p7_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111500-0000111749/CHEMBL111700_p7_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111500-0000111749/CHEMBL111700_p7_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111500-0000111749/CHEMBL111700_p7_t0.sdf