CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5197684_p7 (2540583)

Formula C₃₁H₂₆N₃O₃

MW 488.56

InChIKey LTVVYIXIRDXFED-MBAQOCDBNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 63

Number_Heavy_Atoms 37

Number_Rings 7

Number_Bonds 69

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 6

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 6

Lipinski_Violations 1

XLogP3 0

XLogP 5.76

logP 6.4827

PSA 69.96

MR 149.209

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 179.5131

PM7_Total_Energy_ev -5594.18822

PM7_Electronic_Energy_ev -56991.84486

PM7_Dipole_Debye 20.76328

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.595

PM7_LUMO_Energy_ev -3.578

PM7_COSMO_Area_square_ang 443.82

PM7_COSMO_Volue_cubic_ang 571.37

PM7_Electron_Affinity_ev 3.578

PM7_Ionization_Energy_ev 10.595

PM7_Energy_Gap_ev 7.017

PM7_Global_Hardness_ev 3.5085

PM7_Global_Softness_ev 0.2850220892119139

PM7_Chemical_Potential_ev -7.0865

PM7_Electronigativity_ev 7.0865

PM7_Back_Donation_Energy_ev -0.877125

PM7_Electrophilicity_ev 7.156688363973208

OPENEYE_Name [8-(5-quinolyl)-9-oxa-2-azatetracyclo[8.8.0.0^{2,6}.0^{12,17}]octadeca-1(18),3,5,7,10,12,14,16-octaen-7-yl] piperidin-1-ium-4-carboxylate

SMILES c1ccc2cc3c(cc2c1)-n4cccc4C(=C(O3)c5cccc6c5cccn6)OC(=O)C7CC[NH2+]CC7

Canonical_SMILES O=C(C1CC[NH2+]CC1)OC1=C(Oc2c(n3c1ccc3)cc1c(c2)cccc1)c1cccc2c1cccn2

InChI 1/C31H25N3O3/c35-31(20-12-15-32-16-13-20)37-30-26-11-5-17-34(26)27-18-21-6-1-2-7-22(21)19-28(27)36-29(30)24-8-3-10-25-23(24)9-4-14-33-25/h1-11,14,17-20,32H,12-13,15-16H2/p+1/fC31H26N3O3/h32H/q+1

InChI_3D 1S/C31H25N3O3/c35-31(20-12-15-32-16-13-20)37-30-26-11-5-17-34(26)27-18-21-6-1-2-7-22(21)19-28(27)36-29(30)24-8-3-10-25-23(24)9-4-14-33-25/h1-11,14,17-20,32H,12-13,15-16H2/p+1

AuxInfo 1/1/N:1,2,3,4,5,6,7,9,8,10,11,27,28,14,29,30,15,12,13,31,16,17,18,19,20,23,21,22,24,25,26,34,32,33,35,36,37/E:(12,13)(15,16)/F:m/E:m/rA:63nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNN+OOOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;s1;s2;d4;d3;s3;s5;;;s4;d5;d6s12;d7s13s16;s8;s9d18;d10s18;d12;d13s21;d11;s19;s23d24;;;;s27;s28;s26s27s28;d14s20;s15s21s23;s29s30;d26;s22s24;s25s26;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s27;s27;s28;s28;s29;s29;s30;s30;s31;s34;s34;/rC:4.0848,-5.8463,0;4.7074,-5.0638,0;0,1.0089,0;3.4805,-.0073,0;-1.1401,-4.2606,0;3.0958,-5.6984,0;4.3411,-4.1334,0;2.6039,-.5053,0;;.8707,1.5185,0;-1.1861,-3.2617,0;1.7405,-4.6199,0;2.9858,-3.0549,0;3.4848,1.0014,0;-.1759,-4.5256,0;2.7294,-4.7679,0;3.3521,-3.9854,0;1.7371,0,0;.8707,-.4993,0;1.7414,1.0089,0;1.3741,-3.6894,0;1.9968,-2.9069,0;-.2502,-2.9093,0;.8718,-1.4993,0;-.0287,-1.9341,0;-2.3286,-1.2108,0;-4.217,.7336,0;-4.1736,-1.0009,0;-5.2219,.7084,0;-5.1785,-1.026,0;-3.698,-.1212,0;2.6125,1.5125,0;.3741,-3.6905,0;-5.7077,-.1715,0;-2.4766,-2.1998,0;1.7732,-1.9322,0;-1.3981,-.8445,0;4.2679,-6.3116,0;5.2019,-5.1378,0;-.4338,1.2576,0;3.9121,-.2597,0;-1.5307,-4.5728,0;2.7845,-6.0896,0;4.6524,-3.7421,0;2.6011,-1.0053,0;-.4326,-.2506,0;.8707,2.0185,0;-1.6037,-2.9867,0;1.4291,-5.0111,0;3.2971,-2.6636,0;3.9191,1.2491,0;.0003,-4.9936,0;-3.7512,.9154,0;-4.3157,1.2237,0;-4.2476,-1.4954,0;-3.6993,-1.1592,0;-5.1465,1.2027,0;-5.6953,.8695,0;-5.6432,-1.2106,0;-5.0784,-1.5159,0;-3.3228,.2093,0;-6.0981,.1409,0;-6.0819,-.5031,0;

Duplicates CHEMBL5197684_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197500-0005197749/CHEMBL5197684_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197500-0005197749/CHEMBL5197684_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197500-0005197749/CHEMBL5197684_p7.sdf

Formula	C₃₁H₂₆N₃O₃
MW	488.56
InChIKey	LTVVYIXIRDXFED-MBAQOCDBNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	63
Number_Heavy_Atoms	37
Number_Rings	7
Number_Bonds	69
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	6
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	6
Lipinski_Violations	1
XLogP3	0
XLogP	5.76
logP	6.4827
PSA	69.96
MR	149.209
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	179.5131
PM7_Total_Energy_ev	-5594.18822
PM7_Electronic_Energy_ev	-56991.84486
PM7_Dipole_Debye	20.76328
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.595
PM7_LUMO_Energy_ev	-3.578
PM7_COSMO_Area_square_ang	443.82
PM7_COSMO_Volue_cubic_ang	571.37
PM7_Electron_Affinity_ev	3.578
PM7_Ionization_Energy_ev	10.595
PM7_Energy_Gap_ev	7.017
PM7_Global_Hardness_ev	3.5085
PM7_Global_Softness_ev	0.2850220892119139
PM7_Chemical_Potential_ev	-7.0865
PM7_Electronigativity_ev	7.0865
PM7_Back_Donation_Energy_ev	-0.877125
PM7_Electrophilicity_ev	7.156688363973208
OPENEYE_Name	[8-(5-quinolyl)-9-oxa-2-azatetracyclo[8.8.0.0^{2,6}.0^{12,17}]octadeca-1(18),3,5,7,10,12,14,16-octaen-7-yl] piperidin-1-ium-4-carboxylate
SMILES	c1ccc2cc3c(cc2c1)-n4cccc4C(=C(O3)c5cccc6c5cccn6)OC(=O)C7CC[NH2+]CC7
Canonical_SMILES	O=C(C1CC[NH2+]CC1)OC1=C(Oc2c(n3c1ccc3)cc1c(c2)cccc1)c1cccc2c1cccn2
InChI	1/C31H25N3O3/c35-31(20-12-15-32-16-13-20)37-30-26-11-5-17-34(26)27-18-21-6-1-2-7-22(21)19-28(27)36-29(30)24-8-3-10-25-23(24)9-4-14-33-25/h1-11,14,17-20,32H,12-13,15-16H2/p+1/fC31H26N3O3/h32H/q+1
InChI_3D	1S/C31H25N3O3/c35-31(20-12-15-32-16-13-20)37-30-26-11-5-17-34(26)27-18-21-6-1-2-7-22(21)19-28(27)36-29(30)24-8-3-10-25-23(24)9-4-14-33-25/h1-11,14,17-20,32H,12-13,15-16H2/p+1
AuxInfo	1/1/N:1,2,3,4,5,6,7,9,8,10,11,27,28,14,29,30,15,12,13,31,16,17,18,19,20,23,21,22,24,25,26,34,32,33,35,36,37/E:(12,13)(15,16)/F:m/E:m/rA:63nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNN+OOOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;s1;s2;d4;d3;s3;s5;;;s4;d5;d6s12;d7s13s16;s8;s9d18;d10s18;d12;d13s21;d11;s19;s23d24;;;;s27;s28;s26s27s28;d14s20;s15s21s23;s29s30;d26;s22s24;s25s26;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s27;s27;s28;s28;s29;s29;s30;s30;s31;s34;s34;/rC:4.0848,-5.8463,0;4.7074,-5.0638,0;0,1.0089,0;3.4805,-.0073,0;-1.1401,-4.2606,0;3.0958,-5.6984,0;4.3411,-4.1334,0;2.6039,-.5053,0;;.8707,1.5185,0;-1.1861,-3.2617,0;1.7405,-4.6199,0;2.9858,-3.0549,0;3.4848,1.0014,0;-.1759,-4.5256,0;2.7294,-4.7679,0;3.3521,-3.9854,0;1.7371,0,0;.8707,-.4993,0;1.7414,1.0089,0;1.3741,-3.6894,0;1.9968,-2.9069,0;-.2502,-2.9093,0;.8718,-1.4993,0;-.0287,-1.9341,0;-2.3286,-1.2108,0;-4.217,.7336,0;-4.1736,-1.0009,0;-5.2219,.7084,0;-5.1785,-1.026,0;-3.698,-.1212,0;2.6125,1.5125,0;.3741,-3.6905,0;-5.7077,-.1715,0;-2.4766,-2.1998,0;1.7732,-1.9322,0;-1.3981,-.8445,0;4.2679,-6.3116,0;5.2019,-5.1378,0;-.4338,1.2576,0;3.9121,-.2597,0;-1.5307,-4.5728,0;2.7845,-6.0896,0;4.6524,-3.7421,0;2.6011,-1.0053,0;-.4326,-.2506,0;.8707,2.0185,0;-1.6037,-2.9867,0;1.4291,-5.0111,0;3.2971,-2.6636,0;3.9191,1.2491,0;.0003,-4.9936,0;-3.7512,.9154,0;-4.3157,1.2237,0;-4.2476,-1.4954,0;-3.6993,-1.1592,0;-5.1465,1.2027,0;-5.6953,.8695,0;-5.6432,-1.2106,0;-5.0784,-1.5159,0;-3.3228,.2093,0;-6.0981,.1409,0;-6.0819,-.5031,0;
Duplicates	CHEMBL5197684_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197500-0005197749/CHEMBL5197684_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197500-0005197749/CHEMBL5197684_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197500-0005197749/CHEMBL5197684_p7.sdf