CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL111547_p7_t0 (12589)

Formula C₂₄H₃₃N₈O₂

MW 465.58

InChIKey HBQKKFACQRPHGJ-XJLBSDLZNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 67

Number_Heavy_Atoms 34

Number_Rings 5

Number_Bonds 71

Rotat_Bonds 10

Unbranched_Chain 5

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 3.3

logP 3.6499

PSA 119.07

MR 135.57

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 213.33361

PM7_Total_Energy_ev -5464.03361

PM7_Electronic_Energy_ev -50918.26993

PM7_Dipole_Debye 13.94601

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.907

PM7_LUMO_Energy_ev -3.951

PM7_COSMO_Area_square_ang 484.21

PM7_COSMO_Volue_cubic_ang 571.24

PM7_Electron_Affinity_ev 3.951

PM7_Ionization_Energy_ev 10.907

PM7_Energy_Gap_ev 6.956

PM7_Global_Hardness_ev 3.478

PM7_Global_Softness_ev 0.2875215641173088

PM7_Chemical_Potential_ev -7.429

PM7_Electronigativity_ev 7.429

PM7_Back_Donation_Energy_ev -0.8695

PM7_Electrophilicity_ev 7.934163456009201

OPENEYE_Name 7-[4-[1-(1-isobutylpiperidin-1-ium-4-yl)tetrazol-5-yl]butoxy]-4~{H}-imidazo[4,5-b]quinolin-2-ol

SMILES c1cc(cc2c1[nH]c-3nc(nc3c2)O)OCCCCc4nnnn4C5CC[NH+](CC5)CC(C)C

Canonical_SMILES Oc1nc2c(n1)[nH]c1c(c2)cc(cc1)OCCCCc1nnnn1[C@@H]1CC[N@H+](CC1)CC(C)C

InChI 1/C24H32N8O2/c1-16(2)15-31-10-8-18(9-11-31)32-22(28-29-30-32)5-3-4-12-34-19-6-7-20-17(13-19)14-21-23(25-20)27-24(33)26-21/h6-7,13-14,16,18H,3-5,8-12,15H2,1-2H3,(H2,25,26,27,33)/p+1/fC24H33N8O2/h25,31,33H/q+1

InChI_3D 1S/C24H32N8O2/c1-16(2)15-31-10-8-18(9-11-31)32-22(28-29-30-32)5-3-4-12-34-19-6-7-20-17(13-19)14-21-23(25-20)27-24(33)26-21/h6-7,13-14,16,18H,3-5,8-12,15H2,1-2H3,(H2,25,26,27,33)/p+1

AuxInfo 1/1/N:17,18,20,21,19,2,1,12,13,14,15,23,3,8,22,24,4,16,6,5,9,7,10,11,31,28,29,25,26,27,32,30,33,34/E:(1,2)(8,9)(10,11)/F:m/E:m/rA:67nCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNN+OOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s3;s1d4;s2d3;;s4;d8;s9;;;;s12;s13;s12s13;;;s7;s19;s20;;s21;s17s18s22;d7;s25;d26;s9d11;d10s11;s7s16s27;s5s10;s14s15s22;s11;s6s23;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;s31;s33;s32;/rC:.8679,.5078,0;;.8679,-1.5035,0;1.7371,-1.0057,0;1.7357,0,0;0,-1.0057,0;-5.848,.611,0;2.6037,-1.5046,0;3.4722,-1.0081,0;3.4726,-.0003,0;5.0234,-.5047,0;-4.2794,2.6468,0;-5.9974,2.8894,0;-4.1389,3.6422,0;-5.8569,3.8847,0;-5.208,2.2755,0;-3.5456,6.8458,0;-2.1336,6.7681,0;-4.9812,.1122,0;-4.1145,-.3865,0;-3.2478,-.8853,0;-3.6233,5.4338,0;-2.381,-1.3841,0;-2.8785,6.1009,0;-6.7597,.2001,0;-7.4312,.9431,0;-6.9341,1.8127,0;4.4307,-1.3199,0;4.4313,.3108,0;-5.9509,1.6061,0;2.6012,.5067,0;-4.9269,4.2662,0;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;-4.1767,2.1575,0;-3.7797,2.6635,0;-6.473,3.0438,0;-6.2316,2.4476,0;-3.6638,3.4864,0;-3.9021,4.0826,0;-5.9624,4.3735,0;-6.3565,3.8666,0;-4.9437,1.8511,0;-3.9181,6.5122,0;-3.1732,7.1794,0;-3.8792,7.2183,0;-2.4672,7.1406,0;-1.8,6.3957,0;-1.7611,7.1017,0;-5.2306,-.3211,0;-4.7319,.5456,0;-4.3639,-.8199,0;-3.8651,.0468,0;-3.4972,-1.3187,0;-2.9984,-.4519,0;-3.9569,5.8062,0;-3.2897,5.0613,0;-2.6304,-1.8174,0;-2.1317,-.9507,0;-2.5449,5.7285,0;2.6005,1.0067,0;6.2735,-.0721,0;-5.1924,4.6898,0;

Duplicates CHEMBL111547_p7_t0;CHEMBL1203042_m2_p7_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111500-0000111749/CHEMBL111547_p7_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111500-0000111749/CHEMBL111547_p7_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111500-0000111749/CHEMBL111547_p7_t0.sdf

Formula	C₂₄H₃₃N₈O₂
MW	465.58
InChIKey	HBQKKFACQRPHGJ-XJLBSDLZNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	67
Number_Heavy_Atoms	34
Number_Rings	5
Number_Bonds	71
Rotat_Bonds	10
Unbranched_Chain	5
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	3.3
logP	3.6499
PSA	119.07
MR	135.57
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	213.33361
PM7_Total_Energy_ev	-5464.03361
PM7_Electronic_Energy_ev	-50918.26993
PM7_Dipole_Debye	13.94601
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.907
PM7_LUMO_Energy_ev	-3.951
PM7_COSMO_Area_square_ang	484.21
PM7_COSMO_Volue_cubic_ang	571.24
PM7_Electron_Affinity_ev	3.951
PM7_Ionization_Energy_ev	10.907
PM7_Energy_Gap_ev	6.956
PM7_Global_Hardness_ev	3.478
PM7_Global_Softness_ev	0.2875215641173088
PM7_Chemical_Potential_ev	-7.429
PM7_Electronigativity_ev	7.429
PM7_Back_Donation_Energy_ev	-0.8695
PM7_Electrophilicity_ev	7.934163456009201
OPENEYE_Name	7-[4-[1-(1-isobutylpiperidin-1-ium-4-yl)tetrazol-5-yl]butoxy]-4~{H}-imidazo[4,5-b]quinolin-2-ol
SMILES	c1cc(cc2c1[nH]c-3nc(nc3c2)O)OCCCCc4nnnn4C5CC[NH+](CC5)CC(C)C
Canonical_SMILES	Oc1nc2c(n1)[nH]c1c(c2)cc(cc1)OCCCCc1nnnn1[C@@H]1CC[N@H+](CC1)CC(C)C
InChI	1/C24H32N8O2/c1-16(2)15-31-10-8-18(9-11-31)32-22(28-29-30-32)5-3-4-12-34-19-6-7-20-17(13-19)14-21-23(25-20)27-24(33)26-21/h6-7,13-14,16,18H,3-5,8-12,15H2,1-2H3,(H2,25,26,27,33)/p+1/fC24H33N8O2/h25,31,33H/q+1
InChI_3D	1S/C24H32N8O2/c1-16(2)15-31-10-8-18(9-11-31)32-22(28-29-30-32)5-3-4-12-34-19-6-7-20-17(13-19)14-21-23(25-20)27-24(33)26-21/h6-7,13-14,16,18H,3-5,8-12,15H2,1-2H3,(H2,25,26,27,33)/p+1
AuxInfo	1/1/N:17,18,20,21,19,2,1,12,13,14,15,23,3,8,22,24,4,16,6,5,9,7,10,11,31,28,29,25,26,27,32,30,33,34/E:(1,2)(8,9)(10,11)/F:m/E:m/rA:67nCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNN+OOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s3;s1d4;s2d3;;s4;d8;s9;;;;s12;s13;s12s13;;;s7;s19;s20;;s21;s17s18s22;d7;s25;d26;s9d11;d10s11;s7s16s27;s5s10;s14s15s22;s11;s6s23;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;s31;s33;s32;/rC:.8679,.5078,0;;.8679,-1.5035,0;1.7371,-1.0057,0;1.7357,0,0;0,-1.0057,0;-5.848,.611,0;2.6037,-1.5046,0;3.4722,-1.0081,0;3.4726,-.0003,0;5.0234,-.5047,0;-4.2794,2.6468,0;-5.9974,2.8894,0;-4.1389,3.6422,0;-5.8569,3.8847,0;-5.208,2.2755,0;-3.5456,6.8458,0;-2.1336,6.7681,0;-4.9812,.1122,0;-4.1145,-.3865,0;-3.2478,-.8853,0;-3.6233,5.4338,0;-2.381,-1.3841,0;-2.8785,6.1009,0;-6.7597,.2001,0;-7.4312,.9431,0;-6.9341,1.8127,0;4.4307,-1.3199,0;4.4313,.3108,0;-5.9509,1.6061,0;2.6012,.5067,0;-4.9269,4.2662,0;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;-4.1767,2.1575,0;-3.7797,2.6635,0;-6.473,3.0438,0;-6.2316,2.4476,0;-3.6638,3.4864,0;-3.9021,4.0826,0;-5.9624,4.3735,0;-6.3565,3.8666,0;-4.9437,1.8511,0;-3.9181,6.5122,0;-3.1732,7.1794,0;-3.8792,7.2183,0;-2.4672,7.1406,0;-1.8,6.3957,0;-1.7611,7.1017,0;-5.2306,-.3211,0;-4.7319,.5456,0;-4.3639,-.8199,0;-3.8651,.0468,0;-3.4972,-1.3187,0;-2.9984,-.4519,0;-3.9569,5.8062,0;-3.2897,5.0613,0;-2.6304,-1.8174,0;-2.1317,-.9507,0;-2.5449,5.7285,0;2.6005,1.0067,0;6.2735,-.0721,0;-5.1924,4.6898,0;
Duplicates	CHEMBL111547_p7_t0;CHEMBL1203042_m2_p7_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111500-0000111749/CHEMBL111547_p7_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111500-0000111749/CHEMBL111547_p7_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111500-0000111749/CHEMBL111547_p7_t0.sdf