CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL109911_p0_t0 (10687)

Formula C₂₄H₃₄N₆O₃

MW 454.57

InChIKey JWZFQYXAQWGIJA-QYOSDJAGNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 67

Number_Heavy_Atoms 33

Number_Rings 4

Number_Bonds 70

Rotat_Bonds 12

Unbranched_Chain 5

Chiral_Centers 0

ONatoms 9

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 9

Lipinski_Violations 0

XLogP3 0

XLogP 2.39

logP 3.6157

PSA 106.61

MR 137.299

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -33.40259

PM7_Total_Energy_ev -5408.47777

PM7_Electronic_Energy_ev -48423.23772

PM7_Dipole_Debye 4.40731

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.862

PM7_LUMO_Energy_ev -1.583

PM7_COSMO_Area_square_ang 481.89

PM7_COSMO_Volue_cubic_ang 561.29

PM7_Electron_Affinity_ev 1.583

PM7_Ionization_Energy_ev 8.862

PM7_Energy_Gap_ev 7.279

PM7_Global_Hardness_ev 3.6395

PM7_Global_Softness_ev 0.27476301689792554

PM7_Chemical_Potential_ev -5.2225

PM7_Electronigativity_ev 5.2225

PM7_Back_Donation_Energy_ev -0.909875

PM7_Electrophilicity_ev 3.747012810825663

OPENEYE_Name 4-(2-ethylbutyl)-~{N}-[3-[(2-hydroxy-4~{H}-imidazo[4,5-b]quinolin-7-yl)oxy]propyl]piperazine-1-carboxamide

SMILES c1cc(cc2c1[nH]c-3nc(nc3c2)O)OCCCNC(=O)N4CCN(CC4)CC(CC)CC

Canonical_SMILES CCC(CN1CCN(CC1)C(=O)NCCCOc1ccc2c(c1)cc1c([nH]2)nc(n1)O)CC

InChI 1/C24H34N6O3/c1-3-17(4-2)16-29-9-11-30(12-10-29)24(32)25-8-5-13-33-19-6-7-20-18(14-19)15-21-22(26-20)28-23(31)27-21/h6-7,14-15,17H,3-5,8-13,16H2,1-2H3,(H,25,32)(H2,26,27,28,31)/f/h25-26,31H

InChI_3D 1S/C24H34N6O3/c1-3-17(4-2)16-29-9-11-30(12-10-29)24(32)25-8-5-13-33-19-6-7-20-18(14-19)15-21-22(26-20)28-23(31)27-21/h6-7,14-15,17H,3-5,8-13,16H2,1-2H3,(H,25,32)(H2,26,27,28,31)

AuxInfo 1/1/N:16,17,18,19,20,2,1,22,14,15,12,13,23,3,7,21,24,4,6,5,8,9,10,11,30,27,25,26,29,28,32,31,33/E:(1,2)(3,4)(9,10)(11,12)/F:m/E:m/rA:67nCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s3;s1d4;s2d3;s4;d7;s8;;;;;s12;s13;;;s16;s17;;;s20;s20;s18s19s21;s8d10;d9s10;s5s9;s11s12s13;s14s15s21;s11s22;d11;s10;s6s23;s1;s2;s3;s7;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s27;s30;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;-4.3337,1.4881,0;-6.0643,1.4833,0;-5.1991,2.9869,0;-6.9355,1.9846,0;-6.0702,3.4882,0;-9.6737,2.2536,0;-10.4097,4.9846,0;-9.175,3.1203,0;-9.5429,4.4859,0;-2.5988,-.5094,0;-7.8095,3.4883,0;-3.4655,-.0106,0;-1.732,-1.0082,0;-8.6762,3.9871,0;4.4307,-1.3199,0;4.4313,.3108,0;2.6012,.5067,0;-5.2004,1.9869,0;-6.9427,2.9895,0;-4.3323,.4881,0;-3.4684,1.9894,0;6.0234,-.505,0;-.8653,-1.5069,0;.8679,1.0078,0;-.4337,.2487,0;.8677,-2.0035,0;2.6029,-2.0046,0;-5.7417,1.1013,0;-6.3848,1.0995,0;-5.0283,3.4568,0;-4.7067,2.8999,0;-7.1049,1.5142,0;-7.4283,2.0688,0;-6.3907,3.872,0;-5.7486,3.8711,0;-9.2404,2.0042,0;-10.1071,2.503,0;-9.9231,1.8202,0;-10.659,4.5513,0;-10.1603,5.418,0;-10.843,5.234,0;-9.6083,3.3697,0;-8.7416,2.871,0;-9.2935,4.9192,0;-9.7923,4.0525,0;-2.8482,-.9428,0;-2.3494,-.076,0;-7.5601,3.9217,0;-8.0588,3.0549,0;-3.2161,.4227,0;-3.7149,-.444,0;-1.9814,-1.4415,0;-1.4827,-.5748,0;-8.4268,4.4204,0;2.6005,1.0067,0;-4.7649,.2375,0;6.2735,-.0721,0;

Duplicates CHEMBL109911_p0_t0;CHEMBL1203063_m2_p0_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109750-0000109999/CHEMBL109911_p0_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109750-0000109999/CHEMBL109911_p0_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109750-0000109999/CHEMBL109911_p0_t0.sdf

Formula	C₂₄H₃₄N₆O₃
MW	454.57
InChIKey	JWZFQYXAQWGIJA-QYOSDJAGNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	67
Number_Heavy_Atoms	33
Number_Rings	4
Number_Bonds	70
Rotat_Bonds	12
Unbranched_Chain	5
Chiral_Centers	0
ONatoms	9
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	9
Lipinski_Violations	0
XLogP3	0
XLogP	2.39
logP	3.6157
PSA	106.61
MR	137.299
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-33.40259
PM7_Total_Energy_ev	-5408.47777
PM7_Electronic_Energy_ev	-48423.23772
PM7_Dipole_Debye	4.40731
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.862
PM7_LUMO_Energy_ev	-1.583
PM7_COSMO_Area_square_ang	481.89
PM7_COSMO_Volue_cubic_ang	561.29
PM7_Electron_Affinity_ev	1.583
PM7_Ionization_Energy_ev	8.862
PM7_Energy_Gap_ev	7.279
PM7_Global_Hardness_ev	3.6395
PM7_Global_Softness_ev	0.27476301689792554
PM7_Chemical_Potential_ev	-5.2225
PM7_Electronigativity_ev	5.2225
PM7_Back_Donation_Energy_ev	-0.909875
PM7_Electrophilicity_ev	3.747012810825663
OPENEYE_Name	4-(2-ethylbutyl)-~{N}-[3-[(2-hydroxy-4~{H}-imidazo[4,5-b]quinolin-7-yl)oxy]propyl]piperazine-1-carboxamide
SMILES	c1cc(cc2c1[nH]c-3nc(nc3c2)O)OCCCNC(=O)N4CCN(CC4)CC(CC)CC
Canonical_SMILES	CCC(CN1CCN(CC1)C(=O)NCCCOc1ccc2c(c1)cc1c([nH]2)nc(n1)O)CC
InChI	1/C24H34N6O3/c1-3-17(4-2)16-29-9-11-30(12-10-29)24(32)25-8-5-13-33-19-6-7-20-18(14-19)15-21-22(26-20)28-23(31)27-21/h6-7,14-15,17H,3-5,8-13,16H2,1-2H3,(H,25,32)(H2,26,27,28,31)/f/h25-26,31H
InChI_3D	1S/C24H34N6O3/c1-3-17(4-2)16-29-9-11-30(12-10-29)24(32)25-8-5-13-33-19-6-7-20-18(14-19)15-21-22(26-20)28-23(31)27-21/h6-7,14-15,17H,3-5,8-13,16H2,1-2H3,(H,25,32)(H2,26,27,28,31)
AuxInfo	1/1/N:16,17,18,19,20,2,1,22,14,15,12,13,23,3,7,21,24,4,6,5,8,9,10,11,30,27,25,26,29,28,32,31,33/E:(1,2)(3,4)(9,10)(11,12)/F:m/E:m/rA:67nCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s3;s1d4;s2d3;s4;d7;s8;;;;;s12;s13;;;s16;s17;;;s20;s20;s18s19s21;s8d10;d9s10;s5s9;s11s12s13;s14s15s21;s11s22;d11;s10;s6s23;s1;s2;s3;s7;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s27;s30;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;-4.3337,1.4881,0;-6.0643,1.4833,0;-5.1991,2.9869,0;-6.9355,1.9846,0;-6.0702,3.4882,0;-9.6737,2.2536,0;-10.4097,4.9846,0;-9.175,3.1203,0;-9.5429,4.4859,0;-2.5988,-.5094,0;-7.8095,3.4883,0;-3.4655,-.0106,0;-1.732,-1.0082,0;-8.6762,3.9871,0;4.4307,-1.3199,0;4.4313,.3108,0;2.6012,.5067,0;-5.2004,1.9869,0;-6.9427,2.9895,0;-4.3323,.4881,0;-3.4684,1.9894,0;6.0234,-.505,0;-.8653,-1.5069,0;.8679,1.0078,0;-.4337,.2487,0;.8677,-2.0035,0;2.6029,-2.0046,0;-5.7417,1.1013,0;-6.3848,1.0995,0;-5.0283,3.4568,0;-4.7067,2.8999,0;-7.1049,1.5142,0;-7.4283,2.0688,0;-6.3907,3.872,0;-5.7486,3.8711,0;-9.2404,2.0042,0;-10.1071,2.503,0;-9.9231,1.8202,0;-10.659,4.5513,0;-10.1603,5.418,0;-10.843,5.234,0;-9.6083,3.3697,0;-8.7416,2.871,0;-9.2935,4.9192,0;-9.7923,4.0525,0;-2.8482,-.9428,0;-2.3494,-.076,0;-7.5601,3.9217,0;-8.0588,3.0549,0;-3.2161,.4227,0;-3.7149,-.444,0;-1.9814,-1.4415,0;-1.4827,-.5748,0;-8.4268,4.4204,0;2.6005,1.0067,0;-4.7649,.2375,0;6.2735,-.0721,0;
Duplicates	CHEMBL109911_p0_t0;CHEMBL1203063_m2_p0_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109750-0000109999/CHEMBL109911_p0_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109750-0000109999/CHEMBL109911_p0_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109750-0000109999/CHEMBL109911_p0_t0.sdf