CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL110959_p0_t0 (11867)

Formula C₂₅H₃₄N₄O₄S

MW 486.63

InChIKey YYMLRHXZIDKTKX-NVVVNYRMNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 68

Number_Heavy_Atoms 34

Number_Rings 5

Number_Bonds 72

Rotat_Bonds 9

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 8

HB_Donor 2

HB_Acceptor 5

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 3.44

logP 5.0638

PSA 116.79

MR 138.755

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -76.17362

PM7_Total_Energy_ev -5630.86986

PM7_Electronic_Energy_ev -48342.17526

PM7_Dipole_Debye 10.59125

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.964

PM7_LUMO_Energy_ev -1.592

PM7_COSMO_Area_square_ang 501.31

PM7_COSMO_Volue_cubic_ang 568.45

PM7_Electron_Affinity_ev 1.592

PM7_Ionization_Energy_ev 8.964

PM7_Energy_Gap_ev 7.372

PM7_Global_Hardness_ev 3.686

PM7_Global_Softness_ev 0.27129679869777534

PM7_Chemical_Potential_ev -5.278

PM7_Electronigativity_ev 5.278

PM7_Back_Donation_Energy_ev -0.9215

PM7_Electrophilicity_ev 3.7787959848073793

OPENEYE_Name 7-[3-[[1-(cyclohexylmethyl)-4-piperidyl]sulfonyl]propoxy]-4~{H}-imidazo[4,5-b]quinolin-2-ol

SMILES c1cc(cc2c1[nH]c-3nc(nc3c2)O)OCCCS(=O)(=O)C4CCN(CC4)CC5CCCCC5

Canonical_SMILES Oc1nc2c(n1)cc1c([nH]2)ccc(c1)OCCCS(=O)(=O)C1CCN(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)/f/h26,30H

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)

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:68nCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;/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;-5.8881,-11.2608,0;-5.5492,-10.32,0;-5.2472,-12.0285,0;-4.5593,-10.145,0;-4.2573,-11.8535,0;-.5101,-8.1948,0;-1.8419,-7.0828,0;-1.1544,-8.9664,0;-2.4862,-7.8543,0;-3.9084,-10.9109,0;-.8571,-7.2569,0;-2.7867,-9.5676,0;-.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;-6.2097,-11.6437,0;-6.3214,-11.0114,0;-6.0418,-10.2343,0;-5.5499,-9.82,0;-5.0764,-12.4984,0;-5.6806,-12.2778,0;-4.7314,-9.6756,0;-4.1274,-9.8931,0;-3.7652,-11.9421,0;-4.2581,-12.3535,0;-.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;-3.4757,-11.1616,0;-.365,-7.1684,0;-3.1705,-9.2472,0;-2.4029,-9.8881,0;-.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 CHEMBL110959_p0_t0;CHEMBL1203024_m2_p0_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110750-0000110999/CHEMBL110959_p0_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110750-0000110999/CHEMBL110959_p0_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110750-0000110999/CHEMBL110959_p0_t0.sdf

Formula	C₂₅H₃₄N₄O₄S
MW	486.63
InChIKey	YYMLRHXZIDKTKX-NVVVNYRMNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	68
Number_Heavy_Atoms	34
Number_Rings	5
Number_Bonds	72
Rotat_Bonds	9
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	8
HB_Donor	2
HB_Acceptor	5
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	3.44
logP	5.0638
PSA	116.79
MR	138.755
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-76.17362
PM7_Total_Energy_ev	-5630.86986
PM7_Electronic_Energy_ev	-48342.17526
PM7_Dipole_Debye	10.59125
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.964
PM7_LUMO_Energy_ev	-1.592
PM7_COSMO_Area_square_ang	501.31
PM7_COSMO_Volue_cubic_ang	568.45
PM7_Electron_Affinity_ev	1.592
PM7_Ionization_Energy_ev	8.964
PM7_Energy_Gap_ev	7.372
PM7_Global_Hardness_ev	3.686
PM7_Global_Softness_ev	0.27129679869777534
PM7_Chemical_Potential_ev	-5.278
PM7_Electronigativity_ev	5.278
PM7_Back_Donation_Energy_ev	-0.9215
PM7_Electrophilicity_ev	3.7787959848073793
OPENEYE_Name	7-[3-[[1-(cyclohexylmethyl)-4-piperidyl]sulfonyl]propoxy]-4~{H}-imidazo[4,5-b]quinolin-2-ol
SMILES	c1cc(cc2c1[nH]c-3nc(nc3c2)O)OCCCS(=O)(=O)C4CCN(CC4)CC5CCCCC5
Canonical_SMILES	Oc1nc2c(n1)cc1c([nH]2)ccc(c1)OCCCS(=O)(=O)C1CCN(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)/f/h26,30H
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)
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:68nCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;/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;-5.8881,-11.2608,0;-5.5492,-10.32,0;-5.2472,-12.0285,0;-4.5593,-10.145,0;-4.2573,-11.8535,0;-.5101,-8.1948,0;-1.8419,-7.0828,0;-1.1544,-8.9664,0;-2.4862,-7.8543,0;-3.9084,-10.9109,0;-.8571,-7.2569,0;-2.7867,-9.5676,0;-.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;-6.2097,-11.6437,0;-6.3214,-11.0114,0;-6.0418,-10.2343,0;-5.5499,-9.82,0;-5.0764,-12.4984,0;-5.6806,-12.2778,0;-4.7314,-9.6756,0;-4.1274,-9.8931,0;-3.7652,-11.9421,0;-4.2581,-12.3535,0;-.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;-3.4757,-11.1616,0;-.365,-7.1684,0;-3.1705,-9.2472,0;-2.4029,-9.8881,0;-.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	CHEMBL110959_p0_t0;CHEMBL1203024_m2_p0_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110750-0000110999/CHEMBL110959_p0_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110750-0000110999/CHEMBL110959_p0_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110750-0000110999/CHEMBL110959_p0_t0.sdf