CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL111437_p7_t0 (12461)

Formula C₂₅H₃₅N₈O₂

MW 479.6

InChIKey SWGURHZSYLUASQ-WESWGAGANA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 70

Number_Heavy_Atoms 35

Number_Rings 5

Number_Bonds 74

Rotat_Bonds 11

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 10

HB_Donor 3

HB_Acceptor 6

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 10

Lipinski_Violations 0

XLogP3 0

XLogP 3.8

logP 4.04

PSA 119.07

MR 140.377

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 212.0841

PM7_Total_Energy_ev -5613.83228

PM7_Electronic_Energy_ev -51715.82709

PM7_Dipole_Debye 32.18825

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.409

PM7_LUMO_Energy_ev -4.011

PM7_COSMO_Area_square_ang 504.42

PM7_COSMO_Volue_cubic_ang 586.83

PM7_Electron_Affinity_ev 4.011

PM7_Ionization_Energy_ev 10.409

PM7_Energy_Gap_ev 6.398

PM7_Global_Hardness_ev 3.199

PM7_Global_Softness_ev 0.31259768677711786

PM7_Chemical_Potential_ev -7.21

PM7_Electronigativity_ev 7.21

PM7_Back_Donation_Energy_ev -0.79975

PM7_Electrophilicity_ev 8.125054704595186

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

SMILES c1cc(cc2c1[nH]c-3nc(nc3c2)O)OCCCc4nnnn4C5CC[NH+](CC5)CC(CC)CC

Canonical_SMILES CCC(C[N@@H+]1CC[C@H](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)/p+1/fC25H35N8O2/h26,32,34H/q+1

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)/p+1

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:70nCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNN+OOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s33;/rC:.8679,.5078,0;;.8679,-1.5035,0;1.7371,-1.0057,0;1.7357,0,0;0,-1.0057,0;-4.9812,.1122,0;2.6037,-1.5046,0;3.4722,-1.0081,0;3.4726,-.0003,0;5.0234,-.5047,0;-3.4127,2.1481,0;-5.1307,2.3906,0;-3.2722,3.1434,0;-4.9901,3.386,0;-4.3412,1.7767,0;-3.3461,7.0919,0;-.522,6.9366,0;-4.1145,-.3865,0;-2.6789,6.3471,0;-1.2668,6.2694,0;-3.2478,-.8853,0;-2.7566,4.935,0;-2.381,-1.3841,0;-2.0117,5.6022,0;-5.893,-.2986,0;-6.5645,.4444,0;-6.0673,1.314,0;4.4307,-1.3199,0;4.4313,.3108,0;-5.0842,1.1074,0;2.6012,.5067,0;-4.0602,3.7674,0;6.0234,-.505,0;-1.5143,-1.8829,0;.8679,1.0078,0;-.4337,.2487,0;.8677,-2.0035,0;2.6029,-2.0046,0;-3.31,1.6587,0;-2.913,2.1647,0;-5.6062,2.545,0;-5.3648,1.9489,0;-2.797,2.9877,0;-3.0354,3.5838,0;-5.0957,3.8747,0;-5.4898,3.3679,0;-4.0769,1.3523,0;-2.9737,7.4255,0;-3.7186,6.7584,0;-3.6797,7.4644,0;-.8555,7.309,0;-.1884,6.5641,0;-.1495,7.2702,0;-3.8651,.0468,0;-4.3639,-.8199,0;-3.0514,6.0135,0;-2.3065,6.6807,0;-1.6004,6.6418,0;-.9332,5.8969,0;-3.4972,-1.3187,0;-2.9984,-.4519,0;-3.0902,5.3074,0;-2.423,4.5625,0;-2.6304,-1.8174,0;-2.1317,-.9507,0;-1.6781,5.2297,0;2.6005,1.0067,0;6.2735,-.0721,0;-4.3257,4.1911,0;

Duplicates CHEMBL111437_p7_t0;CHEMBL1203039_m2_p7_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111250-0000111499/CHEMBL111437_p7_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111250-0000111499/CHEMBL111437_p7_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111250-0000111499/CHEMBL111437_p7_t0.sdf

Formula	C₂₅H₃₅N₈O₂
MW	479.6
InChIKey	SWGURHZSYLUASQ-WESWGAGANA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	70
Number_Heavy_Atoms	35
Number_Rings	5
Number_Bonds	74
Rotat_Bonds	11
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	10
HB_Donor	3
HB_Acceptor	6
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	10
Lipinski_Violations	0
XLogP3	0
XLogP	3.8
logP	4.04
PSA	119.07
MR	140.377
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	212.0841
PM7_Total_Energy_ev	-5613.83228
PM7_Electronic_Energy_ev	-51715.82709
PM7_Dipole_Debye	32.18825
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.409
PM7_LUMO_Energy_ev	-4.011
PM7_COSMO_Area_square_ang	504.42
PM7_COSMO_Volue_cubic_ang	586.83
PM7_Electron_Affinity_ev	4.011
PM7_Ionization_Energy_ev	10.409
PM7_Energy_Gap_ev	6.398
PM7_Global_Hardness_ev	3.199
PM7_Global_Softness_ev	0.31259768677711786
PM7_Chemical_Potential_ev	-7.21
PM7_Electronigativity_ev	7.21
PM7_Back_Donation_Energy_ev	-0.79975
PM7_Electrophilicity_ev	8.125054704595186
OPENEYE_Name	7-[3-[1-[1-(2-ethylbutyl)piperidin-1-ium-4-yl]tetrazol-5-yl]propoxy]-4~{H}-imidazo[4,5-b]quinolin-2-ol
SMILES	c1cc(cc2c1[nH]c-3nc(nc3c2)O)OCCCc4nnnn4C5CC[NH+](CC5)CC(CC)CC
Canonical_SMILES	CCC(C[N@@H+]1CC[C@H](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)/p+1/fC25H35N8O2/h26,32,34H/q+1
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)/p+1
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:70nCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNN+OOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s33;/rC:.8679,.5078,0;;.8679,-1.5035,0;1.7371,-1.0057,0;1.7357,0,0;0,-1.0057,0;-4.9812,.1122,0;2.6037,-1.5046,0;3.4722,-1.0081,0;3.4726,-.0003,0;5.0234,-.5047,0;-3.4127,2.1481,0;-5.1307,2.3906,0;-3.2722,3.1434,0;-4.9901,3.386,0;-4.3412,1.7767,0;-3.3461,7.0919,0;-.522,6.9366,0;-4.1145,-.3865,0;-2.6789,6.3471,0;-1.2668,6.2694,0;-3.2478,-.8853,0;-2.7566,4.935,0;-2.381,-1.3841,0;-2.0117,5.6022,0;-5.893,-.2986,0;-6.5645,.4444,0;-6.0673,1.314,0;4.4307,-1.3199,0;4.4313,.3108,0;-5.0842,1.1074,0;2.6012,.5067,0;-4.0602,3.7674,0;6.0234,-.505,0;-1.5143,-1.8829,0;.8679,1.0078,0;-.4337,.2487,0;.8677,-2.0035,0;2.6029,-2.0046,0;-3.31,1.6587,0;-2.913,2.1647,0;-5.6062,2.545,0;-5.3648,1.9489,0;-2.797,2.9877,0;-3.0354,3.5838,0;-5.0957,3.8747,0;-5.4898,3.3679,0;-4.0769,1.3523,0;-2.9737,7.4255,0;-3.7186,6.7584,0;-3.6797,7.4644,0;-.8555,7.309,0;-.1884,6.5641,0;-.1495,7.2702,0;-3.8651,.0468,0;-4.3639,-.8199,0;-3.0514,6.0135,0;-2.3065,6.6807,0;-1.6004,6.6418,0;-.9332,5.8969,0;-3.4972,-1.3187,0;-2.9984,-.4519,0;-3.0902,5.3074,0;-2.423,4.5625,0;-2.6304,-1.8174,0;-2.1317,-.9507,0;-1.6781,5.2297,0;2.6005,1.0067,0;6.2735,-.0721,0;-4.3257,4.1911,0;
Duplicates	CHEMBL111437_p7_t0;CHEMBL1203039_m2_p7_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111250-0000111499/CHEMBL111437_p7_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111250-0000111499/CHEMBL111437_p7_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111250-0000111499/CHEMBL111437_p7_t0.sdf