CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL108604_p0 (9219)

Formula C₂₉H₃₃N₃O

MW 439.6

InChIKey BZEDPXCOJQWJKA-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 66

Number_Heavy_Atoms 33

Number_Rings 5

Number_Bonds 70

Rotat_Bonds 8

Unbranched_Chain 3

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 1

XLogP3 0

XLogP 7.26

logP 6.7054

PSA 32.51

MR 141.292

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 86.38596

PM7_Total_Energy_ev -4858.5806

PM7_Electronic_Energy_ev -46818.46456

PM7_Dipole_Debye 5.2173

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.278

PM7_LUMO_Energy_ev -0.743

PM7_COSMO_Area_square_ang 472.19

PM7_COSMO_Volue_cubic_ang 568.4

PM7_Electron_Affinity_ev 0.743

PM7_Ionization_Energy_ev 8.278

PM7_Energy_Gap_ev 7.535

PM7_Global_Hardness_ev 3.7675

PM7_Global_Softness_ev 0.26542800265428

PM7_Chemical_Potential_ev -4.5105

PM7_Electronigativity_ev 4.5105

PM7_Back_Donation_Energy_ev -0.941875

PM7_Electrophilicity_ev 2.700014631718646

OPENEYE_Name ~{N}-[3-(azepan-1-yl)propyl]-~{N}-(1-naphthylmethyl)-3-phenyl-isoxazol-5-amine

SMILES c1ccc(cc1)c2cc(on2)N(Cc3cccc4c3cccc4)CCCN5CCCCCC5

Canonical_SMILES C1CCCN(CC1)CCCN(c1onc(c1)c1ccccc1)Cc1cccc2c1cccc2

InChI 1/C29H33N3O/c1-2-9-19-31(18-8-1)20-11-21-32(23-26-16-10-15-24-12-6-7-17-27(24)26)29-22-28(30-33-29)25-13-4-3-5-14-25/h3-7,10,12-17,22H,1-2,8-9,11,18-21,23H2

InChI_3D 1S/C29H33N3O/c1-2-9-19-31(18-8-1)20-11-21-32(23-26-16-10-15-24-12-6-7-17-27(24)26)29-22-28(30-33-29)25-13-4-3-5-14-25/h3-7,10,12-17,22H,1-2,8-9,11,18-21,23H2

AuxInfo 1/0/N:20,21,1,4,5,2,3,22,23,6,27,7,10,11,9,12,8,24,25,28,29,13,26,14,16,17,15,18,19,30,31,32,33/E:(1,2)(4,5)(8,9)(13,14)(18,19)/rA:66cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;d1;s1;;s2;s3;d6;s4;d5;s6;;d7s9;d8s14;d10s11;d12s15;s13s16;d13;;s20;s20;s21;s22;s23;s17;;s27;s27;d18;s24s25s28;s19s26s29;s19s30;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;/rC:-2.546,10.686,0;4.9009,5.6395,0;4.0228,5.1492,0;-1.5526,10.5711,0;-3.1468,9.8866,0;3.205,8.6723,0;4.9124,6.6399,0;3.1563,5.6594,0;4.0672,8.1561,0;-1.156,9.6475,0;-2.7503,8.963,0;2.3276,8.1809,0;-.3813,7.6997,0;4.0541,7.1562,0;3.1766,6.6648,0;-1.7528,8.8387,0;2.3123,7.1734,0;-1.3583,7.9198,0;-.2915,6.7038,0;;1.0058,-.0072,0;-.6197,.7929,0;1.6419,.7688,0;-.3849,1.7722,0;1.4246,1.748,0;1.4405,6.6835,0;.5452,4.1939,0;.5335,3.1939,0;.5569,5.1938,0;-1.8717,7.0598,0;.5218,2.194,0;.5687,6.1937,0;-1.2089,6.3049,0;-2.7432,11.1455,0;5.3306,5.3839,0;4.017,4.6492,0;-1.2539,10.9721,0;-3.6433,9.9462,0;3.2123,9.1723,0;5.3491,6.8835,0;2.7197,5.4157,0;4.5037,8.3998,0;-.6593,9.59,0;-3.0507,8.5633,0;1.8981,8.437,0;-.0053,8.0293,0;.1073,-.4883,0;-.4524,-.2129,0;1.4538,-.2292,0;.89,-.4936,0;-.9354,.4052,0;-1.0679,1.0146,0;2.0942,.9819,0;1.9493,.3745,0;-.8849,1.7781,0;-.49,2.261,0;1.5401,2.2345,0;1.9246,1.7443,0;1.6854,6.2476,0;1.1956,7.1195,0;.0453,4.1997,0;1.0452,4.188,0;1.0335,3.1881,0;.0335,3.1998,0;.057,5.1997,0;1.0569,5.1879,0;

Duplicates CHEMBL108604_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108500-0000108749/CHEMBL108604_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108500-0000108749/CHEMBL108604_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108500-0000108749/CHEMBL108604_p0.sdf

Formula	C₂₉H₃₃N₃O
MW	439.6
InChIKey	BZEDPXCOJQWJKA-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	66
Number_Heavy_Atoms	33
Number_Rings	5
Number_Bonds	70
Rotat_Bonds	8
Unbranched_Chain	3
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	1
XLogP3	0
XLogP	7.26
logP	6.7054
PSA	32.51
MR	141.292
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	86.38596
PM7_Total_Energy_ev	-4858.5806
PM7_Electronic_Energy_ev	-46818.46456
PM7_Dipole_Debye	5.2173
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.278
PM7_LUMO_Energy_ev	-0.743
PM7_COSMO_Area_square_ang	472.19
PM7_COSMO_Volue_cubic_ang	568.4
PM7_Electron_Affinity_ev	0.743
PM7_Ionization_Energy_ev	8.278
PM7_Energy_Gap_ev	7.535
PM7_Global_Hardness_ev	3.7675
PM7_Global_Softness_ev	0.26542800265428
PM7_Chemical_Potential_ev	-4.5105
PM7_Electronigativity_ev	4.5105
PM7_Back_Donation_Energy_ev	-0.941875
PM7_Electrophilicity_ev	2.700014631718646
OPENEYE_Name	~{N}-[3-(azepan-1-yl)propyl]-~{N}-(1-naphthylmethyl)-3-phenyl-isoxazol-5-amine
SMILES	c1ccc(cc1)c2cc(on2)N(Cc3cccc4c3cccc4)CCCN5CCCCCC5
Canonical_SMILES	C1CCCN(CC1)CCCN(c1onc(c1)c1ccccc1)Cc1cccc2c1cccc2
InChI	1/C29H33N3O/c1-2-9-19-31(18-8-1)20-11-21-32(23-26-16-10-15-24-12-6-7-17-27(24)26)29-22-28(30-33-29)25-13-4-3-5-14-25/h3-7,10,12-17,22H,1-2,8-9,11,18-21,23H2
InChI_3D	1S/C29H33N3O/c1-2-9-19-31(18-8-1)20-11-21-32(23-26-16-10-15-24-12-6-7-17-27(24)26)29-22-28(30-33-29)25-13-4-3-5-14-25/h3-7,10,12-17,22H,1-2,8-9,11,18-21,23H2
AuxInfo	1/0/N:20,21,1,4,5,2,3,22,23,6,27,7,10,11,9,12,8,24,25,28,29,13,26,14,16,17,15,18,19,30,31,32,33/E:(1,2)(4,5)(8,9)(13,14)(18,19)/rA:66cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;d1;s1;;s2;s3;d6;s4;d5;s6;;d7s9;d8s14;d10s11;d12s15;s13s16;d13;;s20;s20;s21;s22;s23;s17;;s27;s27;d18;s24s25s28;s19s26s29;s19s30;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;/rC:-2.546,10.686,0;4.9009,5.6395,0;4.0228,5.1492,0;-1.5526,10.5711,0;-3.1468,9.8866,0;3.205,8.6723,0;4.9124,6.6399,0;3.1563,5.6594,0;4.0672,8.1561,0;-1.156,9.6475,0;-2.7503,8.963,0;2.3276,8.1809,0;-.3813,7.6997,0;4.0541,7.1562,0;3.1766,6.6648,0;-1.7528,8.8387,0;2.3123,7.1734,0;-1.3583,7.9198,0;-.2915,6.7038,0;;1.0058,-.0072,0;-.6197,.7929,0;1.6419,.7688,0;-.3849,1.7722,0;1.4246,1.748,0;1.4405,6.6835,0;.5452,4.1939,0;.5335,3.1939,0;.5569,5.1938,0;-1.8717,7.0598,0;.5218,2.194,0;.5687,6.1937,0;-1.2089,6.3049,0;-2.7432,11.1455,0;5.3306,5.3839,0;4.017,4.6492,0;-1.2539,10.9721,0;-3.6433,9.9462,0;3.2123,9.1723,0;5.3491,6.8835,0;2.7197,5.4157,0;4.5037,8.3998,0;-.6593,9.59,0;-3.0507,8.5633,0;1.8981,8.437,0;-.0053,8.0293,0;.1073,-.4883,0;-.4524,-.2129,0;1.4538,-.2292,0;.89,-.4936,0;-.9354,.4052,0;-1.0679,1.0146,0;2.0942,.9819,0;1.9493,.3745,0;-.8849,1.7781,0;-.49,2.261,0;1.5401,2.2345,0;1.9246,1.7443,0;1.6854,6.2476,0;1.1956,7.1195,0;.0453,4.1997,0;1.0452,4.188,0;1.0335,3.1881,0;.0335,3.1998,0;.057,5.1997,0;1.0569,5.1879,0;
Duplicates	CHEMBL108604_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108500-0000108749/CHEMBL108604_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108500-0000108749/CHEMBL108604_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108500-0000108749/CHEMBL108604_p0.sdf