CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL112011_p0 (13129)

Formula C₂₃H₂₉N₃O

MW 363.5

InChIKey OXUDXGUDCGIZEW-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 56

Number_Heavy_Atoms 27

Number_Rings 4

Number_Bonds 59

Rotat_Bonds 6

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 4

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 4.81

logP 4.8925

PSA 29.77

MR 115.239

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 31.27664

PM7_Total_Energy_ev -4069.30414

PM7_Electronic_Energy_ev -33478.01687

PM7_Dipole_Debye 3.11906

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.288

PM7_LUMO_Energy_ev -0.502

PM7_COSMO_Area_square_ang 413.8

PM7_COSMO_Volue_cubic_ang 464.46

PM7_Electron_Affinity_ev 0.502

PM7_Ionization_Energy_ev 8.288

PM7_Energy_Gap_ev 7.786

PM7_Global_Hardness_ev 3.893

PM7_Global_Softness_ev 0.25687130747495507

PM7_Chemical_Potential_ev -4.395

PM7_Electronigativity_ev 4.395

PM7_Back_Donation_Energy_ev -0.97325

PM7_Electrophilicity_ev 2.480866298484459

OPENEYE_Name 2-[4-[3-(azepan-1-yl)propoxy]phenyl]-7-methyl-imidazo[1,2-a]pyridine

SMILES c1cc(ccc1c2cn3c(n2)cc(cc3)C)OCCCN4CCCCCC4

Canonical_SMILES Cc1ccn2c(c1)nc(c2)c1ccc(cc1)OCCCN1CCCCCC1

InChI 1/C23H29N3O/c1-19-11-15-26-18-22(24-23(26)17-19)20-7-9-21(10-8-20)27-16-6-14-25-12-4-2-3-5-13-25/h7-11,15,17-18H,2-6,12-14,16H2,1H3

InChI_3D 1S/C23H29N3O/c1-19-11-15-26-18-22(24-23(26)17-19)20-7-9-21(10-8-20)27-16-6-14-25-12-4-2-3-5-13-25/h7-11,15,17-18H,2-6,12-14,16H2,1H3

AuxInfo 1/0/N:20,14,15,16,17,21,1,2,3,4,11,18,19,22,12,23,10,5,13,6,7,8,9,24,26,25,27/E:(2,3)(4,5)(7,8)(9,10)(12,13)/rA:56nCCCCCCCCCCCCCCCCCCCCCCCNNNOHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;s1d2;s3d4;d5s6;;s9;;d11;d10s11;;s14;s14;s15;s16;s17;s13;;s21;s21;s8d9;s5s9s12;s18s19s22;s7s23;s1;s2;s3;s4;s5;s10;s11;s12;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s20;s21;s21;s22;s22;s23;s23;/rC:4.7832,.364,0;4.7834,-1.371,0;5.7884,.364,0;5.7886,-1.371,0;2.6938,.311,0;4.2858,-.5035,0;6.2962,-.5034,0;3.2858,-.5036,0;1.736,-1.0071,0;.868,-1.5037,0;;.868,.5079,0;0,-1.0058,0;10.8255,4.6181,0;9.9521,5.117,0;10.9774,3.6233,0;9.0175,4.752,0;10.2931,2.8845,0;8.7273,3.7919,0;-.8653,-1.507,0;8.2961,1.2287,0;8.796,2.0948,0;7.7961,.3627,0;2.6938,-1.3184,0;1.736,0,0;9.296,2.9609,0;7.2962,-.5034,0;4.5326,.7966,0;4.5327,-1.8037,0;6.0371,.7978,0;6.0373,-1.8047,0;2.8483,.7865,0;.8677,-2.0037,0;-.4337,.2487,0;.868,1.0079,0;10.9711,5.0965,0;11.3242,4.5822,0;9.6703,5.53,0;10.2913,5.4844,0;11.4426,3.8067,0;11.2596,3.2106,0;8.5187,4.7877,0;8.9425,5.2464,0;10.7261,2.6345,0;10.1453,2.4069,0;8.3884,3.4243,0;8.2932,4.04,0;-.6147,-1.9397,0;-1.1159,-1.0744,0;-1.298,-1.7576,0;8.7291,.9788,0;7.8631,1.4787,0;8.363,2.3448,0;9.2291,1.8448,0;8.2292,.1127,0;7.3631,.6127,0;

Duplicates CHEMBL112011_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112000-0000112249/CHEMBL112011_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112000-0000112249/CHEMBL112011_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112000-0000112249/CHEMBL112011_p0.sdf

Formula	C₂₃H₂₉N₃O
MW	363.5
InChIKey	OXUDXGUDCGIZEW-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	56
Number_Heavy_Atoms	27
Number_Rings	4
Number_Bonds	59
Rotat_Bonds	6
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	4
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	4.81
logP	4.8925
PSA	29.77
MR	115.239
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	31.27664
PM7_Total_Energy_ev	-4069.30414
PM7_Electronic_Energy_ev	-33478.01687
PM7_Dipole_Debye	3.11906
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.288
PM7_LUMO_Energy_ev	-0.502
PM7_COSMO_Area_square_ang	413.8
PM7_COSMO_Volue_cubic_ang	464.46
PM7_Electron_Affinity_ev	0.502
PM7_Ionization_Energy_ev	8.288
PM7_Energy_Gap_ev	7.786
PM7_Global_Hardness_ev	3.893
PM7_Global_Softness_ev	0.25687130747495507
PM7_Chemical_Potential_ev	-4.395
PM7_Electronigativity_ev	4.395
PM7_Back_Donation_Energy_ev	-0.97325
PM7_Electrophilicity_ev	2.480866298484459
OPENEYE_Name	2-[4-[3-(azepan-1-yl)propoxy]phenyl]-7-methyl-imidazo[1,2-a]pyridine
SMILES	c1cc(ccc1c2cn3c(n2)cc(cc3)C)OCCCN4CCCCCC4
Canonical_SMILES	Cc1ccn2c(c1)nc(c2)c1ccc(cc1)OCCCN1CCCCCC1
InChI	1/C23H29N3O/c1-19-11-15-26-18-22(24-23(26)17-19)20-7-9-21(10-8-20)27-16-6-14-25-12-4-2-3-5-13-25/h7-11,15,17-18H,2-6,12-14,16H2,1H3
InChI_3D	1S/C23H29N3O/c1-19-11-15-26-18-22(24-23(26)17-19)20-7-9-21(10-8-20)27-16-6-14-25-12-4-2-3-5-13-25/h7-11,15,17-18H,2-6,12-14,16H2,1H3
AuxInfo	1/0/N:20,14,15,16,17,21,1,2,3,4,11,18,19,22,12,23,10,5,13,6,7,8,9,24,26,25,27/E:(2,3)(4,5)(7,8)(9,10)(12,13)/rA:56nCCCCCCCCCCCCCCCCCCCCCCCNNNOHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;s1d2;s3d4;d5s6;;s9;;d11;d10s11;;s14;s14;s15;s16;s17;s13;;s21;s21;s8d9;s5s9s12;s18s19s22;s7s23;s1;s2;s3;s4;s5;s10;s11;s12;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s20;s21;s21;s22;s22;s23;s23;/rC:4.7832,.364,0;4.7834,-1.371,0;5.7884,.364,0;5.7886,-1.371,0;2.6938,.311,0;4.2858,-.5035,0;6.2962,-.5034,0;3.2858,-.5036,0;1.736,-1.0071,0;.868,-1.5037,0;;.868,.5079,0;0,-1.0058,0;10.8255,4.6181,0;9.9521,5.117,0;10.9774,3.6233,0;9.0175,4.752,0;10.2931,2.8845,0;8.7273,3.7919,0;-.8653,-1.507,0;8.2961,1.2287,0;8.796,2.0948,0;7.7961,.3627,0;2.6938,-1.3184,0;1.736,0,0;9.296,2.9609,0;7.2962,-.5034,0;4.5326,.7966,0;4.5327,-1.8037,0;6.0371,.7978,0;6.0373,-1.8047,0;2.8483,.7865,0;.8677,-2.0037,0;-.4337,.2487,0;.868,1.0079,0;10.9711,5.0965,0;11.3242,4.5822,0;9.6703,5.53,0;10.2913,5.4844,0;11.4426,3.8067,0;11.2596,3.2106,0;8.5187,4.7877,0;8.9425,5.2464,0;10.7261,2.6345,0;10.1453,2.4069,0;8.3884,3.4243,0;8.2932,4.04,0;-.6147,-1.9397,0;-1.1159,-1.0744,0;-1.298,-1.7576,0;8.7291,.9788,0;7.8631,1.4787,0;8.363,2.3448,0;9.2291,1.8448,0;8.2292,.1127,0;7.3631,.6127,0;
Duplicates	CHEMBL112011_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112000-0000112249/CHEMBL112011_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112000-0000112249/CHEMBL112011_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112000-0000112249/CHEMBL112011_p0.sdf