CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL112163_s0_p7_t0 (13312)

Formula C₃₃H₃₆N₃O

MW 490.67

InChIKey STGUFHDPMAXHPU-TXPUVHBBNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 73

Number_Heavy_Atoms 37

Number_Rings 5

Number_Bonds 77

Rotat_Bonds 10

Unbranched_Chain 4

Chiral_Centers 2

ONatoms 4

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 1

XLogP3 0

XLogP 8.49

logP 6.4859

PSA 30.97

MR 154.056

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 225.95948

PM7_Total_Energy_ev -5384.76984

PM7_Electronic_Energy_ev -53173.94763

PM7_Dipole_Debye 17.4975

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.663

PM7_LUMO_Energy_ev -3.696

PM7_COSMO_Area_square_ang 521.11

PM7_COSMO_Volue_cubic_ang 641.82

PM7_Electron_Affinity_ev 3.696

PM7_Ionization_Energy_ev 9.663

PM7_Energy_Gap_ev 5.967

PM7_Global_Hardness_ev 2.9835

PM7_Global_Softness_ev 0.33517680576504105

PM7_Chemical_Potential_ev -6.6795

PM7_Electronigativity_ev 6.6795

PM7_Back_Donation_Energy_ev -0.745875

PM7_Electrophilicity_ev 7.47707730015083

OPENEYE_Name 3-[4-(8-methylimidazo[1,2-a]pyridin-2-yl)phenoxy]propyl-bis[(1~{R})-1-phenylethyl]ammonium

SMILES c1ccc(cc1)C(C)[NH+](CCCOc2ccc(cc2)C3=NC4=C(C=CC=N4=C3)C)C(c5ccccc5)C

Canonical_SMILES Cc1cccn2c1nc(c2)c1ccc(cc1)OCCC[N@H+]([C@@H](c1ccccc1)C)[C@@H](c1ccccc1)C

InChI 1/C33H35N3O/c1-25-12-10-21-35-24-32(34-33(25)35)30-17-19-31(20-18-30)37-23-11-22-36(26(2)28-13-6-4-7-14-28)27(3)29-15-8-5-9-16-29/h4-10,12-21,24,26-27H,11,22-23H2,1-3H3/p+1/fC33H36N3O/h36H/q+1

InChI_3D 1S/C33H35N3O/c1-25-12-10-21-35-24-32(34-33(25)35)30-17-19-31(20-18-30)37-23-11-22-36(26(2)28-13-6-4-7-14-28)27(3)29-15-8-5-9-16-29/h4-10,12-21,24,26-27H,11,22-23H2,1-3H3/p+1/t26-,27-/m1/s1

AuxInfo 1/1/N:26,27,28,1,2,3,4,5,6,19,29,20,9,10,11,12,7,8,13,14,21,30,31,22,24,32,33,16,17,15,18,23,25,34,35,36,37/E:(2,3)(4,5)(6,7,8,9)(13,14,15,16)(17,18)(19,20)(26,27)(28,29)/F:m/E:m/CRV:35.5/rA:73cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNN+OHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;;;s3;d4;s5;d6;d7;s8;s7d8;d9s10;d11s12;s13d14;;d19;s19;;s15s22;s20;d24;s24;;;;s29;s29;s16s27;s17s28;d23s25;d21d22s25;s30s32s33;s18s31;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s19;s20;s21;s22;s26;s26;s26;s27;s27;s27;s28;s28;s28;s29;s29;s30;s30;s31;s31;s32;s33;s36;/rC:13.4189,-1.5869,0;5.1739,-6.3478,0;12.5543,-1.0844,0;13.4219,-2.5869,0;5.171,-5.3478,0;6.0385,-6.8503,0;4.7834,-1.371,0;4.7832,.364,0;11.6838,-1.5871,0;12.5514,-3.0896,0;6.0415,-4.8451,0;6.909,-6.3476,0;5.7886,-1.371,0;5.7884,.364,0;4.2858,-.5035,0;11.6779,-2.5922,0;6.9149,-5.3425,0;6.2962,-.5034,0;;0,-1.0058,0;.868,.5079,0;2.6938,.311,0;3.2858,-.5036,0;.868,-1.5037,0;1.736,-1.0071,0;.8674,-2.5037,0;10.6624,-4.3333,0;8.9305,-5.3334,0;8.2963,-2.2354,0;8.7964,-3.1014,0;7.7963,-1.3694,0;10.1624,-3.4673,0;8.4304,-4.4674,0;2.6938,-1.3184,0;1.736,0,0;9.2964,-3.9674,0;7.2962,-.5034,0;13.8519,-1.3369,0;4.7409,-6.5978,0;12.555,-.5844,0;13.8552,-2.8363,0;4.7376,-5.0984,0;6.0378,-7.3503,0;4.5327,-1.8037,0;4.5326,.7966,0;11.2515,-1.3358,0;12.5529,-3.5896,0;6.0399,-4.3451,0;7.3413,-6.5989,0;6.0373,-1.8047,0;6.0371,.7978,0;-.4337,.2487,0;-.4327,-1.2564,0;.868,1.0079,0;2.8483,.7865,0;1.3674,-2.504,0;.3674,-2.5034,0;.8672,-3.0037,0;11.0954,-4.0833,0;10.2295,-4.5833,0;10.9125,-4.7663,0;8.4975,-5.5834,0;9.1805,-5.7664,0;9.3635,-5.0834,0;7.8633,-2.4854,0;8.7293,-1.9853,0;9.2293,-2.8513,0;8.3634,-3.3514,0;8.2292,-1.1193,0;7.3633,-1.6194,0;9.9124,-3.0343,0;8.1804,-4.0344,0;9.5464,-4.4004,0;

Duplicates CHEMBL112163_s0_p7_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112000-0000112249/CHEMBL112163_s0_p7_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112000-0000112249/CHEMBL112163_s0_p7_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112000-0000112249/CHEMBL112163_s0_p7_t0.sdf

Formula	C₃₃H₃₆N₃O
MW	490.67
InChIKey	STGUFHDPMAXHPU-TXPUVHBBNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	73
Number_Heavy_Atoms	37
Number_Rings	5
Number_Bonds	77
Rotat_Bonds	10
Unbranched_Chain	4
Chiral_Centers	2
ONatoms	4
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	1
XLogP3	0
XLogP	8.49
logP	6.4859
PSA	30.97
MR	154.056
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	225.95948
PM7_Total_Energy_ev	-5384.76984
PM7_Electronic_Energy_ev	-53173.94763
PM7_Dipole_Debye	17.4975
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.663
PM7_LUMO_Energy_ev	-3.696
PM7_COSMO_Area_square_ang	521.11
PM7_COSMO_Volue_cubic_ang	641.82
PM7_Electron_Affinity_ev	3.696
PM7_Ionization_Energy_ev	9.663
PM7_Energy_Gap_ev	5.967
PM7_Global_Hardness_ev	2.9835
PM7_Global_Softness_ev	0.33517680576504105
PM7_Chemical_Potential_ev	-6.6795
PM7_Electronigativity_ev	6.6795
PM7_Back_Donation_Energy_ev	-0.745875
PM7_Electrophilicity_ev	7.47707730015083
OPENEYE_Name	3-[4-(8-methylimidazo[1,2-a]pyridin-2-yl)phenoxy]propyl-bis[(1~{R})-1-phenylethyl]ammonium
SMILES	c1ccc(cc1)C(C)[NH+](CCCOc2ccc(cc2)C3=NC4=C(C=CC=N4=C3)C)C(c5ccccc5)C
Canonical_SMILES	Cc1cccn2c1nc(c2)c1ccc(cc1)OCCC[N@H+]([C@@H](c1ccccc1)C)[C@@H](c1ccccc1)C
InChI	1/C33H35N3O/c1-25-12-10-21-35-24-32(34-33(25)35)30-17-19-31(20-18-30)37-23-11-22-36(26(2)28-13-6-4-7-14-28)27(3)29-15-8-5-9-16-29/h4-10,12-21,24,26-27H,11,22-23H2,1-3H3/p+1/fC33H36N3O/h36H/q+1
InChI_3D	1S/C33H35N3O/c1-25-12-10-21-35-24-32(34-33(25)35)30-17-19-31(20-18-30)37-23-11-22-36(26(2)28-13-6-4-7-14-28)27(3)29-15-8-5-9-16-29/h4-10,12-21,24,26-27H,11,22-23H2,1-3H3/p+1/t26-,27-/m1/s1
AuxInfo	1/1/N:26,27,28,1,2,3,4,5,6,19,29,20,9,10,11,12,7,8,13,14,21,30,31,22,24,32,33,16,17,15,18,23,25,34,35,36,37/E:(2,3)(4,5)(6,7,8,9)(13,14,15,16)(17,18)(19,20)(26,27)(28,29)/F:m/E:m/CRV:35.5/rA:73cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNN+OHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;;;s3;d4;s5;d6;d7;s8;s7d8;d9s10;d11s12;s13d14;;d19;s19;;s15s22;s20;d24;s24;;;;s29;s29;s16s27;s17s28;d23s25;d21d22s25;s30s32s33;s18s31;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s19;s20;s21;s22;s26;s26;s26;s27;s27;s27;s28;s28;s28;s29;s29;s30;s30;s31;s31;s32;s33;s36;/rC:13.4189,-1.5869,0;5.1739,-6.3478,0;12.5543,-1.0844,0;13.4219,-2.5869,0;5.171,-5.3478,0;6.0385,-6.8503,0;4.7834,-1.371,0;4.7832,.364,0;11.6838,-1.5871,0;12.5514,-3.0896,0;6.0415,-4.8451,0;6.909,-6.3476,0;5.7886,-1.371,0;5.7884,.364,0;4.2858,-.5035,0;11.6779,-2.5922,0;6.9149,-5.3425,0;6.2962,-.5034,0;;0,-1.0058,0;.868,.5079,0;2.6938,.311,0;3.2858,-.5036,0;.868,-1.5037,0;1.736,-1.0071,0;.8674,-2.5037,0;10.6624,-4.3333,0;8.9305,-5.3334,0;8.2963,-2.2354,0;8.7964,-3.1014,0;7.7963,-1.3694,0;10.1624,-3.4673,0;8.4304,-4.4674,0;2.6938,-1.3184,0;1.736,0,0;9.2964,-3.9674,0;7.2962,-.5034,0;13.8519,-1.3369,0;4.7409,-6.5978,0;12.555,-.5844,0;13.8552,-2.8363,0;4.7376,-5.0984,0;6.0378,-7.3503,0;4.5327,-1.8037,0;4.5326,.7966,0;11.2515,-1.3358,0;12.5529,-3.5896,0;6.0399,-4.3451,0;7.3413,-6.5989,0;6.0373,-1.8047,0;6.0371,.7978,0;-.4337,.2487,0;-.4327,-1.2564,0;.868,1.0079,0;2.8483,.7865,0;1.3674,-2.504,0;.3674,-2.5034,0;.8672,-3.0037,0;11.0954,-4.0833,0;10.2295,-4.5833,0;10.9125,-4.7663,0;8.4975,-5.5834,0;9.1805,-5.7664,0;9.3635,-5.0834,0;7.8633,-2.4854,0;8.7293,-1.9853,0;9.2293,-2.8513,0;8.3634,-3.3514,0;8.2292,-1.1193,0;7.3633,-1.6194,0;9.9124,-3.0343,0;8.1804,-4.0344,0;9.5464,-4.4004,0;
Duplicates	CHEMBL112163_s0_p7_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112000-0000112249/CHEMBL112163_s0_p7_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112000-0000112249/CHEMBL112163_s0_p7_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112000-0000112249/CHEMBL112163_s0_p7_t0.sdf