CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL101272_p0 (1354)

Formula C₂₅H₃₃N₃O₂

MW 407.55

InChIKey OMQKGERPLBWQDT-HXTKINSTNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 63

Number_Heavy_Atoms 30

Number_Rings 4

Number_Bonds 66

Rotat_Bonds 8

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 5

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 4.16

logP 4.5651

PSA 55.81

MR 130.075

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -45.03702

PM7_Total_Energy_ev -4665.40754

PM7_Electronic_Energy_ev -42636.34699

PM7_Dipole_Debye 5.60071

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.137

PM7_LUMO_Energy_ev -0.501

PM7_COSMO_Area_square_ang 443.06

PM7_COSMO_Volue_cubic_ang 519.44

PM7_Electron_Affinity_ev 0.501

PM7_Ionization_Energy_ev 8.137

PM7_Energy_Gap_ev 7.636

PM7_Global_Hardness_ev 3.818

PM7_Global_Softness_ev 0.26191723415400736

PM7_Chemical_Potential_ev -4.319

PM7_Electronigativity_ev 4.319

PM7_Back_Donation_Energy_ev -0.9545

PM7_Electrophilicity_ev 2.442870743844945

OPENEYE_Name ~{N}-[4-hydroxy-3,5-bis(1-piperidylmethyl)phenyl]benzamide

SMILES c1ccc(cc1)C(=O)Nc2cc(c(c(c2)CN3CCCCC3)O)CN4CCCCC4

Canonical_SMILES O=C(c1ccccc1)Nc1cc(CN2CCCCC2)c(c(c1)CN1CCCCC1)O

InChI 1/C25H33N3O2/c29-24-21(18-27-12-6-2-7-13-27)16-23(26-25(30)20-10-4-1-5-11-20)17-22(24)19-28-14-8-3-9-15-28/h1,4-5,10-11,16-17,29H,2-3,6-9,12-15,18-19H2,(H,26,30)/f/h26H

InChI_3D 1S/C25H33N3O2/c29-24-21(18-27-12-6-2-7-13-27)16-23(26-25(30)20-10-4-1-5-11-20)17-22(24)19-28-14-8-3-9-15-28/h1,4-5,10-11,16-17,29H,2-3,6-9,12-15,18-19H2,(H,26,30)

AuxInfo 1/1/N:1,14,15,2,3,16,17,18,19,4,5,20,21,22,23,6,7,24,25,8,9,10,11,12,13,28,26,27,30,29/E:(2,3)(4,5)(6,7,8,9)(10,11)(12,13,14,15)(16,17)(18,19)(21,22)(27,28)/F:m/E:m/rA:63nCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d4s5;d6;s7;s6d7;s9d10;s8;;;s14;s14;s15;s15;s16;s17;s18;s19;s9;s10;s20s21s24;s22s23s25;s11s13;d13;s12;s1;s2;s3;s4;s5;s6;s7;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s28;s30;/rC:4.354,8.5054,0;4.354,7.5054,0;3.4909,9.0105,0;3.482,7.0053,0;2.6189,8.5104,0;.872,4.5104,0;.0089,6.0155,0;2.61,7.5053,0;0,4.0104,0;-.8631,5.5155,0;.8721,5.5105,0;-.872,4.5104,0;1.7425,7.0079,0;;-4.3243,7.5412,0;-.8675,.4975,0;.8675,.4975,0;-3.4567,8.0386,0;-4.3331,6.5412,0;-.8675,1.5027,0;.8675,1.5027,0;-2.5892,7.5309,0;-3.4655,6.0334,0;0,3.0104,0;-1.7261,6.0206,0;0,2.0104,0;-2.5892,6.5257,0;1.7396,6.0079,0;.878,7.5105,0;-1.7395,4.013,0;4.7878,8.7541,0;4.7866,7.2547,0;3.4931,9.5105,0;3.482,6.5053,0;2.1874,8.763,0;1.3046,4.2598,0;.0111,6.5155,0;.321,-.3833,0;-.321,-.3833,0;-4.8173,7.4577,0;-4.493,8.0119,0;-1.0376,.0273,0;-1.36,.5838,0;1.36,.5838,0;1.0376,.0273,0;-3.7766,8.4229,0;-3.1335,8.42,0;-4.5073,6.0725,0;-4.8248,6.6319,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;1.3597,1.4149,0;-2.4163,8,0;-2.097,7.4431,0;-3.1479,5.6473,0;-3.7899,5.653,0;.5,3.0104,0;-.5,3.0104,0;-1.9787,5.5891,0;-1.4736,6.4521,0;2.1718,5.7566,0;-1.7409,3.513,0;

Duplicates CHEMBL101272_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101250-0000101499/CHEMBL101272_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101250-0000101499/CHEMBL101272_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101250-0000101499/CHEMBL101272_p0.sdf

Formula	C₂₅H₃₃N₃O₂
MW	407.55
InChIKey	OMQKGERPLBWQDT-HXTKINSTNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	63
Number_Heavy_Atoms	30
Number_Rings	4
Number_Bonds	66
Rotat_Bonds	8
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	5
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	4.16
logP	4.5651
PSA	55.81
MR	130.075
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-45.03702
PM7_Total_Energy_ev	-4665.40754
PM7_Electronic_Energy_ev	-42636.34699
PM7_Dipole_Debye	5.60071
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.137
PM7_LUMO_Energy_ev	-0.501
PM7_COSMO_Area_square_ang	443.06
PM7_COSMO_Volue_cubic_ang	519.44
PM7_Electron_Affinity_ev	0.501
PM7_Ionization_Energy_ev	8.137
PM7_Energy_Gap_ev	7.636
PM7_Global_Hardness_ev	3.818
PM7_Global_Softness_ev	0.26191723415400736
PM7_Chemical_Potential_ev	-4.319
PM7_Electronigativity_ev	4.319
PM7_Back_Donation_Energy_ev	-0.9545
PM7_Electrophilicity_ev	2.442870743844945
OPENEYE_Name	~{N}-[4-hydroxy-3,5-bis(1-piperidylmethyl)phenyl]benzamide
SMILES	c1ccc(cc1)C(=O)Nc2cc(c(c(c2)CN3CCCCC3)O)CN4CCCCC4
Canonical_SMILES	O=C(c1ccccc1)Nc1cc(CN2CCCCC2)c(c(c1)CN1CCCCC1)O
InChI	1/C25H33N3O2/c29-24-21(18-27-12-6-2-7-13-27)16-23(26-25(30)20-10-4-1-5-11-20)17-22(24)19-28-14-8-3-9-15-28/h1,4-5,10-11,16-17,29H,2-3,6-9,12-15,18-19H2,(H,26,30)/f/h26H
InChI_3D	1S/C25H33N3O2/c29-24-21(18-27-12-6-2-7-13-27)16-23(26-25(30)20-10-4-1-5-11-20)17-22(24)19-28-14-8-3-9-15-28/h1,4-5,10-11,16-17,29H,2-3,6-9,12-15,18-19H2,(H,26,30)
AuxInfo	1/1/N:1,14,15,2,3,16,17,18,19,4,5,20,21,22,23,6,7,24,25,8,9,10,11,12,13,28,26,27,30,29/E:(2,3)(4,5)(6,7,8,9)(10,11)(12,13,14,15)(16,17)(18,19)(21,22)(27,28)/F:m/E:m/rA:63nCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d4s5;d6;s7;s6d7;s9d10;s8;;;s14;s14;s15;s15;s16;s17;s18;s19;s9;s10;s20s21s24;s22s23s25;s11s13;d13;s12;s1;s2;s3;s4;s5;s6;s7;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s28;s30;/rC:4.354,8.5054,0;4.354,7.5054,0;3.4909,9.0105,0;3.482,7.0053,0;2.6189,8.5104,0;.872,4.5104,0;.0089,6.0155,0;2.61,7.5053,0;0,4.0104,0;-.8631,5.5155,0;.8721,5.5105,0;-.872,4.5104,0;1.7425,7.0079,0;;-4.3243,7.5412,0;-.8675,.4975,0;.8675,.4975,0;-3.4567,8.0386,0;-4.3331,6.5412,0;-.8675,1.5027,0;.8675,1.5027,0;-2.5892,7.5309,0;-3.4655,6.0334,0;0,3.0104,0;-1.7261,6.0206,0;0,2.0104,0;-2.5892,6.5257,0;1.7396,6.0079,0;.878,7.5105,0;-1.7395,4.013,0;4.7878,8.7541,0;4.7866,7.2547,0;3.4931,9.5105,0;3.482,6.5053,0;2.1874,8.763,0;1.3046,4.2598,0;.0111,6.5155,0;.321,-.3833,0;-.321,-.3833,0;-4.8173,7.4577,0;-4.493,8.0119,0;-1.0376,.0273,0;-1.36,.5838,0;1.36,.5838,0;1.0376,.0273,0;-3.7766,8.4229,0;-3.1335,8.42,0;-4.5073,6.0725,0;-4.8248,6.6319,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;1.3597,1.4149,0;-2.4163,8,0;-2.097,7.4431,0;-3.1479,5.6473,0;-3.7899,5.653,0;.5,3.0104,0;-.5,3.0104,0;-1.9787,5.5891,0;-1.4736,6.4521,0;2.1718,5.7566,0;-1.7409,3.513,0;
Duplicates	CHEMBL101272_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101250-0000101499/CHEMBL101272_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101250-0000101499/CHEMBL101272_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101250-0000101499/CHEMBL101272_p0.sdf