CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL109564_p0 (10285)

Formula C₃₀H₃₅N₃O

MW 453.63

InChIKey DQFGAWFTFPIORA-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 69

Number_Heavy_Atoms 34

Number_Rings 5

Number_Bonds 73

Rotat_Bonds 9

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 1

XLogP3 0

XLogP 7.75

logP 7.0955

PSA 32.51

MR 146.099

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 79.40926

PM7_Total_Energy_ev -5008.52187

PM7_Electronic_Energy_ev -50186.10083

PM7_Dipole_Debye 4.49915

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.315

PM7_LUMO_Energy_ev -0.958

PM7_COSMO_Area_square_ang 467.4

PM7_COSMO_Volue_cubic_ang 596.5

PM7_Electron_Affinity_ev 0.958

PM7_Ionization_Energy_ev 8.315

PM7_Energy_Gap_ev 7.357

PM7_Global_Hardness_ev 3.6785

PM7_Global_Softness_ev 0.27184993883376374

PM7_Chemical_Potential_ev -4.6365

PM7_Electronigativity_ev 4.6365

PM7_Back_Donation_Energy_ev -0.919625

PM7_Electrophilicity_ev 2.921997043631915

OPENEYE_Name ~{N}-[4-(azepan-1-yl)butyl]-~{N}-(1-naphthylmethyl)-3-phenyl-isoxazol-5-amine

SMILES c1ccc(cc1)c2cc(on2)N(Cc3cccc4c3cccc4)CCCCN5CCCCCC5

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

InChI 1/C30H35N3O/c1-2-9-20-32(19-8-1)21-10-11-22-33(24-27-17-12-16-25-13-6-7-18-28(25)27)30-23-29(31-34-30)26-14-4-3-5-15-26/h3-7,12-18,23H,1-2,8-11,19-22,24H2

InChI_3D 1S/C30H35N3O/c1-2-9-20-32(19-8-1)21-10-11-22-33(24-27-17-12-16-25-13-6-7-18-28(25)27)30-23-29(31-34-30)26-14-4-3-5-15-26/h3-7,12-18,23H,1-2,8-11,19-22,24H2

AuxInfo 1/0/N:20,21,1,4,5,2,3,22,23,27,28,6,7,10,11,9,12,8,24,25,29,30,13,26,14,16,17,15,18,19,31,32,33,34/E:(1,2)(4,5)(8,9)(14,15)(19,20)/rA:69cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;d1;s1;;s2;s3;d6;s4;d5;s6;;d7s9;d8s14;d10s11;d12s15;s13s16;d13;;s20;s20;s21;s22;s23;s17;;s27;s27;s28;d18;s24s25s29;s19s26s30;s19s31;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;s30;s30;/rC:-2.5343,11.686,0;4.9126,6.6394,0;4.0345,6.1491,0;-1.5409,11.5711,0;-3.1351,10.8866,0;3.2167,9.6723,0;4.9241,7.6399,0;3.168,6.6594,0;4.0789,9.1561,0;-1.1443,10.6474,0;-2.7386,9.9629,0;2.3393,9.1809,0;-.3696,8.6997,0;4.0658,8.1561,0;3.1883,7.6647,0;-1.7411,9.8386,0;2.324,8.1733,0;-1.3466,8.9197,0;-.2797,7.7038,0;;1.0058,-.0072,0;-.6197,.7929,0;1.6419,.7688,0;-.3849,1.7722,0;1.4246,1.748,0;1.4522,7.6835,0;.5452,4.1939,0;.5569,5.1938,0;.5335,3.1939,0;.5687,6.1937,0;-1.8599,8.0597,0;.5218,2.194,0;.5804,7.1937,0;-1.1971,7.3048,0;-2.7315,12.1454,0;5.3423,6.3838,0;4.0287,5.6492,0;-1.2422,11.972,0;-3.6316,10.9462,0;3.224,10.1722,0;5.3608,7.8835,0;2.7315,6.4156,0;4.5155,9.3998,0;-.6476,10.59,0;-3.039,9.5632,0;1.9098,9.437,0;.0064,9.0292,0;.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;1.6971,7.2476,0;1.2073,8.1194,0;1.0452,4.188,0;.0453,4.1997,0;.057,5.1997,0;1.0569,5.1879,0;1.0335,3.1881,0;.0335,3.1998,0;.0687,6.1996,0;1.0686,6.1879,0;

Duplicates CHEMBL109564_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109500-0000109749/CHEMBL109564_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109500-0000109749/CHEMBL109564_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109500-0000109749/CHEMBL109564_p0.sdf

Formula	C₃₀H₃₅N₃O
MW	453.63
InChIKey	DQFGAWFTFPIORA-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	69
Number_Heavy_Atoms	34
Number_Rings	5
Number_Bonds	73
Rotat_Bonds	9
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	1
XLogP3	0
XLogP	7.75
logP	7.0955
PSA	32.51
MR	146.099
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	79.40926
PM7_Total_Energy_ev	-5008.52187
PM7_Electronic_Energy_ev	-50186.10083
PM7_Dipole_Debye	4.49915
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.315
PM7_LUMO_Energy_ev	-0.958
PM7_COSMO_Area_square_ang	467.4
PM7_COSMO_Volue_cubic_ang	596.5
PM7_Electron_Affinity_ev	0.958
PM7_Ionization_Energy_ev	8.315
PM7_Energy_Gap_ev	7.357
PM7_Global_Hardness_ev	3.6785
PM7_Global_Softness_ev	0.27184993883376374
PM7_Chemical_Potential_ev	-4.6365
PM7_Electronigativity_ev	4.6365
PM7_Back_Donation_Energy_ev	-0.919625
PM7_Electrophilicity_ev	2.921997043631915
OPENEYE_Name	~{N}-[4-(azepan-1-yl)butyl]-~{N}-(1-naphthylmethyl)-3-phenyl-isoxazol-5-amine
SMILES	c1ccc(cc1)c2cc(on2)N(Cc3cccc4c3cccc4)CCCCN5CCCCCC5
Canonical_SMILES	C1CCCN(CC1)CCCCN(c1onc(c1)c1ccccc1)Cc1cccc2c1cccc2
InChI	1/C30H35N3O/c1-2-9-20-32(19-8-1)21-10-11-22-33(24-27-17-12-16-25-13-6-7-18-28(25)27)30-23-29(31-34-30)26-14-4-3-5-15-26/h3-7,12-18,23H,1-2,8-11,19-22,24H2
InChI_3D	1S/C30H35N3O/c1-2-9-20-32(19-8-1)21-10-11-22-33(24-27-17-12-16-25-13-6-7-18-28(25)27)30-23-29(31-34-30)26-14-4-3-5-15-26/h3-7,12-18,23H,1-2,8-11,19-22,24H2
AuxInfo	1/0/N:20,21,1,4,5,2,3,22,23,27,28,6,7,10,11,9,12,8,24,25,29,30,13,26,14,16,17,15,18,19,31,32,33,34/E:(1,2)(4,5)(8,9)(14,15)(19,20)/rA:69cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;d1;s1;;s2;s3;d6;s4;d5;s6;;d7s9;d8s14;d10s11;d12s15;s13s16;d13;;s20;s20;s21;s22;s23;s17;;s27;s27;s28;d18;s24s25s29;s19s26s30;s19s31;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;s30;s30;/rC:-2.5343,11.686,0;4.9126,6.6394,0;4.0345,6.1491,0;-1.5409,11.5711,0;-3.1351,10.8866,0;3.2167,9.6723,0;4.9241,7.6399,0;3.168,6.6594,0;4.0789,9.1561,0;-1.1443,10.6474,0;-2.7386,9.9629,0;2.3393,9.1809,0;-.3696,8.6997,0;4.0658,8.1561,0;3.1883,7.6647,0;-1.7411,9.8386,0;2.324,8.1733,0;-1.3466,8.9197,0;-.2797,7.7038,0;;1.0058,-.0072,0;-.6197,.7929,0;1.6419,.7688,0;-.3849,1.7722,0;1.4246,1.748,0;1.4522,7.6835,0;.5452,4.1939,0;.5569,5.1938,0;.5335,3.1939,0;.5687,6.1937,0;-1.8599,8.0597,0;.5218,2.194,0;.5804,7.1937,0;-1.1971,7.3048,0;-2.7315,12.1454,0;5.3423,6.3838,0;4.0287,5.6492,0;-1.2422,11.972,0;-3.6316,10.9462,0;3.224,10.1722,0;5.3608,7.8835,0;2.7315,6.4156,0;4.5155,9.3998,0;-.6476,10.59,0;-3.039,9.5632,0;1.9098,9.437,0;.0064,9.0292,0;.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;1.6971,7.2476,0;1.2073,8.1194,0;1.0452,4.188,0;.0453,4.1997,0;.057,5.1997,0;1.0569,5.1879,0;1.0335,3.1881,0;.0335,3.1998,0;.0687,6.1996,0;1.0686,6.1879,0;
Duplicates	CHEMBL109564_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109500-0000109749/CHEMBL109564_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109500-0000109749/CHEMBL109564_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109500-0000109749/CHEMBL109564_p0.sdf