CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL110959_p7_t0 (11869)

Formula C₂₅H₃₅N₄O₄S

MW 487.64

InChIKey YYMLRHXZIDKTKX-CWCUWCJLNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 69

Number_Heavy_Atoms 34

Number_Rings 5

Number_Bonds 73

Rotat_Bonds 9

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 8

HB_Donor 3

HB_Acceptor 5

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 3.44

logP 5.278

PSA 117.99

MR 139.717

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 64.45945

PM7_Total_Energy_ev -5638.08707

PM7_Electronic_Energy_ev -48806.64663

PM7_Dipole_Debye 36.85198

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.3

PM7_LUMO_Energy_ev -3.872

PM7_COSMO_Area_square_ang 502.66

PM7_COSMO_Volue_cubic_ang 571.24

PM7_Electron_Affinity_ev 3.872

PM7_Ionization_Energy_ev 10.3

PM7_Energy_Gap_ev 6.428

PM7_Global_Hardness_ev 3.214

PM7_Global_Softness_ev 0.3111387678904792

PM7_Chemical_Potential_ev -7.086

PM7_Electronigativity_ev 7.086

PM7_Back_Donation_Energy_ev -0.8035

PM7_Electrophilicity_ev 7.811355942750467

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

SMILES c1cc(cc2c1[nH]c-3nc(nc3c2)O)OCCCS(=O)(=O)C4CC[NH+](CC4)CC5CCCCC5

Canonical_SMILES Oc1nc2c(n1)cc1c([nH]2)ccc(c1)OCCCS(=O)(=O)[C@@H]1CC[N@H+](CC1)CC1CCCCC1

InChI 1/C25H34N4O4S/c30-25-27-23-16-19-15-20(7-8-22(19)26-24(23)28-25)33-13-4-14-34(31,32)21-9-11-29(12-10-21)17-18-5-2-1-3-6-18/h7-8,15-16,18,21H,1-6,9-14,17H2,(H2,26,27,28,30)/p+1/fC25H35N4O4S/h26,29-30H/q+1

InChI_3D 1S/C25H34N4O4S/c30-25-27-23-16-19-15-20(7-8-22(19)26-24(23)28-25)33-13-4-14-34(31,32)21-9-11-29(12-10-21)17-18-5-2-1-3-6-18/h7-8,15-16,18,21H,1-6,9-14,17H2,(H2,26,27,28,30)/p+1

AuxInfo 1/1/N:11,12,13,23,14,15,2,1,16,17,18,19,24,25,3,7,22,20,4,6,21,5,8,9,10,28,26,27,29,32,30,31,33,34/E:(2,3)(5,6)(9,10)(11,12)(31,32)/F:m/E:m/CRV:34.6/rA:69nCCCCCCCCCCCCCCCCCCCCCCCCCNNNN+OOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s3;s1d4;s2d3;s4;d7;s8;;;s11;s11;s12;s13;;;s16;s17;s14s15;s16s17;s20;;s23;s23;s8d10;d9s10;s5s9;s18s19s22;;;s10;s6s24;s21s25d30d31;s1;s2;s3;s7;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s21;s22;s22;s23;s23;s24;s24;s25;s25;s28;s32;s29;/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;-3.4191,-13.8432,0;-3.7661,-12.9053,0;-2.4343,-14.0173,0;-3.1218,-12.1337,0;-1.79,-13.2458,0;-.5101,-8.1948,0;-1.8419,-7.0828,0;-1.1544,-8.9664,0;-2.4862,-7.8543,0;-2.1305,-12.3,0;-.8571,-7.2569,0;-2.1381,-10.55,0;-.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;-2.1457,-8.8001,0;-1.8596,-5.5083,0;.1404,-5.5055,0;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;-3.4184,-14.3432,0;-3.9112,-13.9316,0;-4.198,-13.1571,0;-4.0887,-12.5233,0;-2.0009,-14.2667,0;-2.6051,-14.4872,0;-3.5559,-11.8856,0;-2.9537,-11.6628,0;-1.3566,-12.9964,0;-1.4685,-13.6286,0;-.0782,-7.943,0;-.1875,-8.5768,0;-2.2753,-6.8334,0;-1.6711,-6.6128,0;-.7203,-9.2145,0;-1.3225,-9.4373,0;-2.9196,-8.1037,0;-2.8077,-7.4714,0;-1.6381,-12.213,0;-.365,-7.1684,0;-2.6381,-10.5522,0;-1.6381,-10.5479,0;-.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;-2.6381,-8.8871,0;

Duplicates CHEMBL110959_p7_t0;CHEMBL1203024_m2_p7_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110750-0000110999/CHEMBL110959_p7_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110750-0000110999/CHEMBL110959_p7_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110750-0000110999/CHEMBL110959_p7_t0.sdf

Formula	C₂₅H₃₅N₄O₄S
MW	487.64
InChIKey	YYMLRHXZIDKTKX-CWCUWCJLNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	69
Number_Heavy_Atoms	34
Number_Rings	5
Number_Bonds	73
Rotat_Bonds	9
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	8
HB_Donor	3
HB_Acceptor	5
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	3.44
logP	5.278
PSA	117.99
MR	139.717
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	64.45945
PM7_Total_Energy_ev	-5638.08707
PM7_Electronic_Energy_ev	-48806.64663
PM7_Dipole_Debye	36.85198
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.3
PM7_LUMO_Energy_ev	-3.872
PM7_COSMO_Area_square_ang	502.66
PM7_COSMO_Volue_cubic_ang	571.24
PM7_Electron_Affinity_ev	3.872
PM7_Ionization_Energy_ev	10.3
PM7_Energy_Gap_ev	6.428
PM7_Global_Hardness_ev	3.214
PM7_Global_Softness_ev	0.3111387678904792
PM7_Chemical_Potential_ev	-7.086
PM7_Electronigativity_ev	7.086
PM7_Back_Donation_Energy_ev	-0.8035
PM7_Electrophilicity_ev	7.811355942750467
OPENEYE_Name	7-[3-[1-(cyclohexylmethyl)piperidin-1-ium-4-yl]sulfonylpropoxy]-4~{H}-imidazo[4,5-b]quinolin-2-ol
SMILES	c1cc(cc2c1[nH]c-3nc(nc3c2)O)OCCCS(=O)(=O)C4CC[NH+](CC4)CC5CCCCC5
Canonical_SMILES	Oc1nc2c(n1)cc1c([nH]2)ccc(c1)OCCCS(=O)(=O)[C@@H]1CC[N@H+](CC1)CC1CCCCC1
InChI	1/C25H34N4O4S/c30-25-27-23-16-19-15-20(7-8-22(19)26-24(23)28-25)33-13-4-14-34(31,32)21-9-11-29(12-10-21)17-18-5-2-1-3-6-18/h7-8,15-16,18,21H,1-6,9-14,17H2,(H2,26,27,28,30)/p+1/fC25H35N4O4S/h26,29-30H/q+1
InChI_3D	1S/C25H34N4O4S/c30-25-27-23-16-19-15-20(7-8-22(19)26-24(23)28-25)33-13-4-14-34(31,32)21-9-11-29(12-10-21)17-18-5-2-1-3-6-18/h7-8,15-16,18,21H,1-6,9-14,17H2,(H2,26,27,28,30)/p+1
AuxInfo	1/1/N:11,12,13,23,14,15,2,1,16,17,18,19,24,25,3,7,22,20,4,6,21,5,8,9,10,28,26,27,29,32,30,31,33,34/E:(2,3)(5,6)(9,10)(11,12)(31,32)/F:m/E:m/CRV:34.6/rA:69nCCCCCCCCCCCCCCCCCCCCCCCCCNNNN+OOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s3;s1d4;s2d3;s4;d7;s8;;;s11;s11;s12;s13;;;s16;s17;s14s15;s16s17;s20;;s23;s23;s8d10;d9s10;s5s9;s18s19s22;;;s10;s6s24;s21s25d30d31;s1;s2;s3;s7;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s21;s22;s22;s23;s23;s24;s24;s25;s25;s28;s32;s29;/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;-3.4191,-13.8432,0;-3.7661,-12.9053,0;-2.4343,-14.0173,0;-3.1218,-12.1337,0;-1.79,-13.2458,0;-.5101,-8.1948,0;-1.8419,-7.0828,0;-1.1544,-8.9664,0;-2.4862,-7.8543,0;-2.1305,-12.3,0;-.8571,-7.2569,0;-2.1381,-10.55,0;-.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;-2.1457,-8.8001,0;-1.8596,-5.5083,0;.1404,-5.5055,0;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;-3.4184,-14.3432,0;-3.9112,-13.9316,0;-4.198,-13.1571,0;-4.0887,-12.5233,0;-2.0009,-14.2667,0;-2.6051,-14.4872,0;-3.5559,-11.8856,0;-2.9537,-11.6628,0;-1.3566,-12.9964,0;-1.4685,-13.6286,0;-.0782,-7.943,0;-.1875,-8.5768,0;-2.2753,-6.8334,0;-1.6711,-6.6128,0;-.7203,-9.2145,0;-1.3225,-9.4373,0;-2.9196,-8.1037,0;-2.8077,-7.4714,0;-1.6381,-12.213,0;-.365,-7.1684,0;-2.6381,-10.5522,0;-1.6381,-10.5479,0;-.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;-2.6381,-8.8871,0;
Duplicates	CHEMBL110959_p7_t0;CHEMBL1203024_m2_p7_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110750-0000110999/CHEMBL110959_p7_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110750-0000110999/CHEMBL110959_p7_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110750-0000110999/CHEMBL110959_p7_t0.sdf