CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL111437_p0_t0 (12459)

Formula C₂₅H₃₄N₈O₂

MW 478.6

InChIKey SWGURHZSYLUASQ-MZZWVTKYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 69

Number_Heavy_Atoms 35

Number_Rings 5

Number_Bonds 73

Rotat_Bonds 11

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 10

HB_Donor 2

HB_Acceptor 6

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 10

Lipinski_Violations 0

XLogP3 0

XLogP 3.8

logP 3.8258

PSA 117.87

MR 139.415

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 70.22621

PM7_Total_Energy_ev -5606.67176

PM7_Electronic_Energy_ev -50967.18794

PM7_Dipole_Debye 9.91684

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.955

PM7_LUMO_Energy_ev -1.519

PM7_COSMO_Area_square_ang 502.75

PM7_COSMO_Volue_cubic_ang 585.43

PM7_Electron_Affinity_ev 1.519

PM7_Ionization_Energy_ev 8.955

PM7_Energy_Gap_ev 7.436

PM7_Global_Hardness_ev 3.718

PM7_Global_Softness_ev 0.2689618074233459

PM7_Chemical_Potential_ev -5.237

PM7_Electronigativity_ev 5.237

PM7_Back_Donation_Energy_ev -0.9295

PM7_Electrophilicity_ev 3.6882959924690693

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

SMILES c1cc(cc2c1[nH]c-3nc(nc3c2)O)OCCCc4nnnn4C5CCN(CC5)CC(CC)CC

Canonical_SMILES CCC(CN1CCC(CC1)n1nnnc1CCCOc1ccc2c(c1)cc1c([nH]2)nc(n1)O)CC

InChI 1/C25H34N8O2/c1-3-17(4-2)16-32-11-9-19(10-12-32)33-23(29-30-31-33)6-5-13-35-20-7-8-21-18(14-20)15-22-24(26-21)28-25(34)27-22/h7-8,14-15,17,19H,3-6,9-13,16H2,1-2H3,(H2,26,27,28,34)/f/h26,34H

InChI_3D 1S/C25H34N8O2/c1-3-17(4-2)16-32-11-9-19(10-12-32)33-23(29-30-31-33)6-5-13-35-20-7-8-21-18(14-20)15-22-24(26-21)28-25(34)27-22/h7-8,14-15,17,19H,3-6,9-13,16H2,1-2H3,(H2,26,27,28,34)

AuxInfo 1/1/N:17,18,20,21,22,19,2,1,12,13,14,15,24,3,8,23,25,4,16,6,5,9,7,10,11,32,29,30,26,27,28,33,31,34,35/E:(1,2)(3,4)(9,10)(11,12)/F:m/E:m/rA:69nCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s3;s1d4;s2d3;;s4;d8;s9;;;;s12;s13;s12s13;;;s7;s17;s18;s19;;s22;s20s21s23;d7;s26;d27;s9d11;d10s11;s7s16s28;s5s10;s14s15s23;s11;s6s24;s1;s2;s3;s8;s12;s12;s13;s13;s14;s14;s15;s15;s16;s17;s17;s17;s18;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s32;s34;/rC:.8679,.5078,0;;.8679,-1.5035,0;1.7371,-1.0057,0;1.7357,0,0;0,-1.0057,0;-.8596,-5.5069,0;2.6037,-1.5046,0;3.4722,-1.0081,0;3.4726,-.0003,0;5.0234,-.5047,0;-4.1204,-4.9349,0;-3.4715,-6.544,0;-5.0526,-5.3109,0;-4.4037,-6.92,0;-3.3345,-5.5534,0;-7.8019,-5.1985,0;-8.9087,-7.8014,0;-.8611,-4.5069,0;-7.4279,-6.1259,0;-7.9813,-7.4274,0;-.8625,-3.5069,0;-6.1264,-6.6793,0;-.8639,-2.5069,0;-7.0539,-7.0533,0;-.0479,-6.0911,0;-.3557,-7.0441,0;-1.3573,-7.0484,0;4.4307,-1.3199,0;4.4313,.3108,0;-1.67,-6.0936,0;2.6012,.5067,0;-5.199,-6.3053,0;6.0234,-.505,0;-.8653,-1.5069,0;.8679,1.0078,0;-.4337,.2487,0;.8677,-2.0035,0;2.6029,-2.0046,0;-3.7479,-4.6013,0;-4.3846,-4.5105,0;-3.3673,-7.033,0;-2.9718,-6.5259,0;-5.1553,-4.8215,0;-5.5524,-5.326,0;-4.7742,-7.2557,0;-4.1382,-7.3436,0;-3.0991,-5.1123,0;-7.3382,-5.0115,0;-8.2656,-5.3855,0;-7.9889,-4.7348,0;-9.0957,-7.3377,0;-8.7217,-8.2651,0;-9.3724,-7.9884,0;-1.3611,-4.5076,0;-.3611,-4.5062,0;-7.8916,-6.3129,0;-6.9642,-5.9389,0;-7.7943,-7.8911,0;-8.1683,-6.9636,0;-1.3625,-3.5076,0;-.3625,-3.5062,0;-5.9394,-7.143,0;-6.3134,-6.2156,0;-1.3639,-2.5076,0;-.3639,-2.5062,0;-6.8668,-7.517,0;2.6005,1.0067,0;6.2735,-.0721,0;

Duplicates CHEMBL111437_p0_t0;CHEMBL1203039_m2_p0_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111250-0000111499/CHEMBL111437_p0_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111250-0000111499/CHEMBL111437_p0_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111250-0000111499/CHEMBL111437_p0_t0.sdf

Formula	C₂₅H₃₄N₈O₂
MW	478.6
InChIKey	SWGURHZSYLUASQ-MZZWVTKYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	69
Number_Heavy_Atoms	35
Number_Rings	5
Number_Bonds	73
Rotat_Bonds	11
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	10
HB_Donor	2
HB_Acceptor	6
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	10
Lipinski_Violations	0
XLogP3	0
XLogP	3.8
logP	3.8258
PSA	117.87
MR	139.415
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	70.22621
PM7_Total_Energy_ev	-5606.67176
PM7_Electronic_Energy_ev	-50967.18794
PM7_Dipole_Debye	9.91684
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.955
PM7_LUMO_Energy_ev	-1.519
PM7_COSMO_Area_square_ang	502.75
PM7_COSMO_Volue_cubic_ang	585.43
PM7_Electron_Affinity_ev	1.519
PM7_Ionization_Energy_ev	8.955
PM7_Energy_Gap_ev	7.436
PM7_Global_Hardness_ev	3.718
PM7_Global_Softness_ev	0.2689618074233459
PM7_Chemical_Potential_ev	-5.237
PM7_Electronigativity_ev	5.237
PM7_Back_Donation_Energy_ev	-0.9295
PM7_Electrophilicity_ev	3.6882959924690693
OPENEYE_Name	7-[3-[1-[1-(2-ethylbutyl)-4-piperidyl]tetrazol-5-yl]propoxy]-4~{H}-imidazo[4,5-b]quinolin-2-ol
SMILES	c1cc(cc2c1[nH]c-3nc(nc3c2)O)OCCCc4nnnn4C5CCN(CC5)CC(CC)CC
Canonical_SMILES	CCC(CN1CCC(CC1)n1nnnc1CCCOc1ccc2c(c1)cc1c([nH]2)nc(n1)O)CC
InChI	1/C25H34N8O2/c1-3-17(4-2)16-32-11-9-19(10-12-32)33-23(29-30-31-33)6-5-13-35-20-7-8-21-18(14-20)15-22-24(26-21)28-25(34)27-22/h7-8,14-15,17,19H,3-6,9-13,16H2,1-2H3,(H2,26,27,28,34)/f/h26,34H
InChI_3D	1S/C25H34N8O2/c1-3-17(4-2)16-32-11-9-19(10-12-32)33-23(29-30-31-33)6-5-13-35-20-7-8-21-18(14-20)15-22-24(26-21)28-25(34)27-22/h7-8,14-15,17,19H,3-6,9-13,16H2,1-2H3,(H2,26,27,28,34)
AuxInfo	1/1/N:17,18,20,21,22,19,2,1,12,13,14,15,24,3,8,23,25,4,16,6,5,9,7,10,11,32,29,30,26,27,28,33,31,34,35/E:(1,2)(3,4)(9,10)(11,12)/F:m/E:m/rA:69nCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s3;s1d4;s2d3;;s4;d8;s9;;;;s12;s13;s12s13;;;s7;s17;s18;s19;;s22;s20s21s23;d7;s26;d27;s9d11;d10s11;s7s16s28;s5s10;s14s15s23;s11;s6s24;s1;s2;s3;s8;s12;s12;s13;s13;s14;s14;s15;s15;s16;s17;s17;s17;s18;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s32;s34;/rC:.8679,.5078,0;;.8679,-1.5035,0;1.7371,-1.0057,0;1.7357,0,0;0,-1.0057,0;-.8596,-5.5069,0;2.6037,-1.5046,0;3.4722,-1.0081,0;3.4726,-.0003,0;5.0234,-.5047,0;-4.1204,-4.9349,0;-3.4715,-6.544,0;-5.0526,-5.3109,0;-4.4037,-6.92,0;-3.3345,-5.5534,0;-7.8019,-5.1985,0;-8.9087,-7.8014,0;-.8611,-4.5069,0;-7.4279,-6.1259,0;-7.9813,-7.4274,0;-.8625,-3.5069,0;-6.1264,-6.6793,0;-.8639,-2.5069,0;-7.0539,-7.0533,0;-.0479,-6.0911,0;-.3557,-7.0441,0;-1.3573,-7.0484,0;4.4307,-1.3199,0;4.4313,.3108,0;-1.67,-6.0936,0;2.6012,.5067,0;-5.199,-6.3053,0;6.0234,-.505,0;-.8653,-1.5069,0;.8679,1.0078,0;-.4337,.2487,0;.8677,-2.0035,0;2.6029,-2.0046,0;-3.7479,-4.6013,0;-4.3846,-4.5105,0;-3.3673,-7.033,0;-2.9718,-6.5259,0;-5.1553,-4.8215,0;-5.5524,-5.326,0;-4.7742,-7.2557,0;-4.1382,-7.3436,0;-3.0991,-5.1123,0;-7.3382,-5.0115,0;-8.2656,-5.3855,0;-7.9889,-4.7348,0;-9.0957,-7.3377,0;-8.7217,-8.2651,0;-9.3724,-7.9884,0;-1.3611,-4.5076,0;-.3611,-4.5062,0;-7.8916,-6.3129,0;-6.9642,-5.9389,0;-7.7943,-7.8911,0;-8.1683,-6.9636,0;-1.3625,-3.5076,0;-.3625,-3.5062,0;-5.9394,-7.143,0;-6.3134,-6.2156,0;-1.3639,-2.5076,0;-.3639,-2.5062,0;-6.8668,-7.517,0;2.6005,1.0067,0;6.2735,-.0721,0;
Duplicates	CHEMBL111437_p0_t0;CHEMBL1203039_m2_p0_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111250-0000111499/CHEMBL111437_p0_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111250-0000111499/CHEMBL111437_p0_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111250-0000111499/CHEMBL111437_p0_t0.sdf