CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL109971_p7_t0 (10752)

Formula C₂₇H₃₁N₈O₂

MW 499.59

InChIKey ZAVNSWOSJVFBIR-GISKWMDXNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 68

Number_Heavy_Atoms 37

Number_Rings 6

Number_Bonds 73

Rotat_Bonds 10

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 3.44

logP 3.8465

PSA 119.07

MR 145.636

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 260.74603

PM7_Total_Energy_ev -5804.63085

PM7_Electronic_Energy_ev -52389.31953

PM7_Dipole_Debye 30.38729

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.404

PM7_LUMO_Energy_ev -4.128

PM7_COSMO_Area_square_ang 520.12

PM7_COSMO_Volue_cubic_ang 595.23

PM7_Electron_Affinity_ev 4.128

PM7_Ionization_Energy_ev 10.404

PM7_Energy_Gap_ev 6.276

PM7_Global_Hardness_ev 3.138

PM7_Global_Softness_ev 0.3186743148502231

PM7_Chemical_Potential_ev -7.266

PM7_Electronigativity_ev 7.266

PM7_Back_Donation_Energy_ev -0.7845

PM7_Electrophilicity_ev 8.412166347992352

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

SMILES c1ccc(cc1)CC[NH+]2CCC(CC2)n3c(nnn3)CCCOc4ccc5c(c4)cc-6nc(nc6[nH]5)O

Canonical_SMILES Oc1nc2c(n1)cc1c([nH]2)ccc(c1)OCCCc1nnnn1[C@@H]1CC[N@H+](CC1)CCc1ccccc1

InChI 1/C27H30N8O2/c36-27-29-24-18-20-17-22(8-9-23(20)28-26(24)30-27)37-16-4-7-25-31-32-33-35(25)21-11-14-34(15-12-21)13-10-19-5-2-1-3-6-19/h1-3,5-6,8-9,17-18,21H,4,7,10-16H2,(H2,28,29,30,36)/p+1/fC27H31N8O2/h28,34,36H/q+1

InChI_3D 1S/C27H30N8O2/c36-27-29-24-18-20-17-22(8-9-23(20)28-26(24)30-27)37-16-4-7-25-31-32-33-35(25)21-11-14-34(15-12-21)13-10-19-5-2-1-3-6-19/h1-3,5-6,8-9,17-18,21H,4,7,10-16H2,(H2,28,29,30,36)/p+1

AuxInfo 1/1/N:1,2,3,25,4,5,24,7,6,23,18,19,26,20,21,27,8,14,10,9,22,12,11,15,13,16,17,34,31,32,28,29,30,35,33,36,37/E:(2,3)(5,6)(11,12)(14,15)/F:m/E:m/rA:68nCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNN+OOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;d6;;s8;d4s5;s6d9;s7d8;;s9;d14;s15;;;;s18;s19;s18s19;s10;s13;s24;s23;s25;d13;s28;d29;s15d17;d16s17;s13s22s30;s11s16;s20s21s26;s17;s12s27;s1;s2;s3;s4;s5;s6;s7;s8;s14;s18;s18;s19;s19;s20;s20;s21;s21;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s34;s36;s35;/rC:8.9507,-4.4831,0;8.7509,-5.463,0;8.2058,-3.8158,0;7.7966,-5.7788,0;7.2515,-4.1317,0;.8679,.5078,0;;.8679,-1.5035,0;1.7371,-1.0057,0;7.0421,-5.1148,0;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;2.3995,-4.9257,0;1.7551,-6.5366,0;3.3328,-5.299,0;2.6884,-6.9099,0;1.6154,-5.5464,0;6.0927,-5.4289,0;-.8611,-4.5069,0;-.8625,-3.5069,0;5.1434,-5.7431,0;-.8639,-2.5069,0;-1.6697,-6.0934,0;-1.3592,-7.0456,0;-.3576,-7.047,0;4.4307,-1.3199,0;4.4313,.3108,0;-.0476,-6.0913,0;2.6012,.5067,0;3.482,-6.293,0;6.0234,-.505,0;-.8653,-1.5069,0;9.4254,-4.326,0;9.1248,-5.795,0;8.3078,-3.3264,0;7.6968,-6.2687,0;6.8791,-3.798,0;.8679,1.0078,0;-.4337,.2487,0;.8677,-2.0035,0;2.6029,-2.0046,0;2.0261,-4.5931,0;2.6625,-4.5005,0;1.6524,-7.0259,0;1.2554,-6.5199,0;3.4341,-4.8093,0;3.8326,-5.3127,0;3.0599,-7.2446,0;2.4241,-7.3343,0;1.3787,-5.1059,0;6.2498,-5.9036,0;5.9356,-4.9543,0;-1.3611,-4.5076,0;-.3611,-4.5062,0;-1.3625,-3.5076,0;-.3625,-3.5062,0;5.3005,-6.2178,0;4.9863,-5.2685,0;-1.3639,-2.5076,0;-.3639,-2.5062,0;2.6005,1.0067,0;6.2735,-.0721,0;3.7174,-6.7341,0;

Duplicates CHEMBL109971_p7_t0;CHEMBL1203051_m2_p7_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109750-0000109999/CHEMBL109971_p7_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109750-0000109999/CHEMBL109971_p7_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109750-0000109999/CHEMBL109971_p7_t0.sdf

Formula	C₂₇H₃₁N₈O₂
MW	499.59
InChIKey	ZAVNSWOSJVFBIR-GISKWMDXNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	68
Number_Heavy_Atoms	37
Number_Rings	6
Number_Bonds	73
Rotat_Bonds	10
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	3.44
logP	3.8465
PSA	119.07
MR	145.636
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	260.74603
PM7_Total_Energy_ev	-5804.63085
PM7_Electronic_Energy_ev	-52389.31953
PM7_Dipole_Debye	30.38729
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.404
PM7_LUMO_Energy_ev	-4.128
PM7_COSMO_Area_square_ang	520.12
PM7_COSMO_Volue_cubic_ang	595.23
PM7_Electron_Affinity_ev	4.128
PM7_Ionization_Energy_ev	10.404
PM7_Energy_Gap_ev	6.276
PM7_Global_Hardness_ev	3.138
PM7_Global_Softness_ev	0.3186743148502231
PM7_Chemical_Potential_ev	-7.266
PM7_Electronigativity_ev	7.266
PM7_Back_Donation_Energy_ev	-0.7845
PM7_Electrophilicity_ev	8.412166347992352
OPENEYE_Name	7-[3-[1-[1-(2-phenylethyl)piperidin-1-ium-4-yl]tetrazol-5-yl]propoxy]-4~{H}-imidazo[4,5-b]quinolin-2-ol
SMILES	c1ccc(cc1)CC[NH+]2CCC(CC2)n3c(nnn3)CCCOc4ccc5c(c4)cc-6nc(nc6[nH]5)O
Canonical_SMILES	Oc1nc2c(n1)cc1c([nH]2)ccc(c1)OCCCc1nnnn1[C@@H]1CC[N@H+](CC1)CCc1ccccc1
InChI	1/C27H30N8O2/c36-27-29-24-18-20-17-22(8-9-23(20)28-26(24)30-27)37-16-4-7-25-31-32-33-35(25)21-11-14-34(15-12-21)13-10-19-5-2-1-3-6-19/h1-3,5-6,8-9,17-18,21H,4,7,10-16H2,(H2,28,29,30,36)/p+1/fC27H31N8O2/h28,34,36H/q+1
InChI_3D	1S/C27H30N8O2/c36-27-29-24-18-20-17-22(8-9-23(20)28-26(24)30-27)37-16-4-7-25-31-32-33-35(25)21-11-14-34(15-12-21)13-10-19-5-2-1-3-6-19/h1-3,5-6,8-9,17-18,21H,4,7,10-16H2,(H2,28,29,30,36)/p+1
AuxInfo	1/1/N:1,2,3,25,4,5,24,7,6,23,18,19,26,20,21,27,8,14,10,9,22,12,11,15,13,16,17,34,31,32,28,29,30,35,33,36,37/E:(2,3)(5,6)(11,12)(14,15)/F:m/E:m/rA:68nCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNN+OOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;d6;;s8;d4s5;s6d9;s7d8;;s9;d14;s15;;;;s18;s19;s18s19;s10;s13;s24;s23;s25;d13;s28;d29;s15d17;d16s17;s13s22s30;s11s16;s20s21s26;s17;s12s27;s1;s2;s3;s4;s5;s6;s7;s8;s14;s18;s18;s19;s19;s20;s20;s21;s21;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s34;s36;s35;/rC:8.9507,-4.4831,0;8.7509,-5.463,0;8.2058,-3.8158,0;7.7966,-5.7788,0;7.2515,-4.1317,0;.8679,.5078,0;;.8679,-1.5035,0;1.7371,-1.0057,0;7.0421,-5.1148,0;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;2.3995,-4.9257,0;1.7551,-6.5366,0;3.3328,-5.299,0;2.6884,-6.9099,0;1.6154,-5.5464,0;6.0927,-5.4289,0;-.8611,-4.5069,0;-.8625,-3.5069,0;5.1434,-5.7431,0;-.8639,-2.5069,0;-1.6697,-6.0934,0;-1.3592,-7.0456,0;-.3576,-7.047,0;4.4307,-1.3199,0;4.4313,.3108,0;-.0476,-6.0913,0;2.6012,.5067,0;3.482,-6.293,0;6.0234,-.505,0;-.8653,-1.5069,0;9.4254,-4.326,0;9.1248,-5.795,0;8.3078,-3.3264,0;7.6968,-6.2687,0;6.8791,-3.798,0;.8679,1.0078,0;-.4337,.2487,0;.8677,-2.0035,0;2.6029,-2.0046,0;2.0261,-4.5931,0;2.6625,-4.5005,0;1.6524,-7.0259,0;1.2554,-6.5199,0;3.4341,-4.8093,0;3.8326,-5.3127,0;3.0599,-7.2446,0;2.4241,-7.3343,0;1.3787,-5.1059,0;6.2498,-5.9036,0;5.9356,-4.9543,0;-1.3611,-4.5076,0;-.3611,-4.5062,0;-1.3625,-3.5076,0;-.3625,-3.5062,0;5.3005,-6.2178,0;4.9863,-5.2685,0;-1.3639,-2.5076,0;-.3639,-2.5062,0;2.6005,1.0067,0;6.2735,-.0721,0;3.7174,-6.7341,0;
Duplicates	CHEMBL109971_p7_t0;CHEMBL1203051_m2_p7_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109750-0000109999/CHEMBL109971_p7_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109750-0000109999/CHEMBL109971_p7_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109750-0000109999/CHEMBL109971_p7_t0.sdf