CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL111653_p0 (12716)

Formula C₃₂H₃₅N₃O₃

MW 509.65

InChIKey VSRBYCWNYRELSW-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 73

Number_Heavy_Atoms 38

Number_Rings 6

Number_Bonds 78

Rotat_Bonds 9

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 6

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 6

Lipinski_Violations 2

XLogP3 0

XLogP 7.8

logP 6.9479

PSA 50.97

MR 155.285

ABS 0.17

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 27.15937

PM7_Total_Energy_ev -5843.98225

PM7_Electronic_Energy_ev -58552.02305

PM7_Dipole_Debye 5.54119

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.353

PM7_LUMO_Energy_ev -0.295

PM7_COSMO_Area_square_ang 512.2

PM7_COSMO_Volue_cubic_ang 645.08

PM7_Electron_Affinity_ev 0.295

PM7_Ionization_Energy_ev 8.353

PM7_Energy_Gap_ev 8.058

PM7_Global_Hardness_ev 4.029

PM7_Global_Softness_ev 0.2482005460412013

PM7_Chemical_Potential_ev -4.324

PM7_Electronigativity_ev 4.324

PM7_Back_Donation_Energy_ev -1.00725

PM7_Electrophilicity_ev 2.320299826259618

OPENEYE_Name ~{N}-[3-(azepan-1-yl)propyl]-~{N}-(1,3-benzodioxol-5-ylmethyl)-3-(3-phenylphenyl)isoxazol-5-amine

SMILES c1ccc(cc1)c2cccc(c2)c3cc(on3)N(Cc4ccc5c(c4)OCO5)CCCN6CCCCCC6

Canonical_SMILES C1CCCN(CC1)CCCN(c1onc(c1)c1cccc(c1)c1ccccc1)Cc1ccc2c(c1)OCO2

InChI 1/C32H35N3O3/c1-2-7-17-34(16-6-1)18-9-19-35(23-25-14-15-30-31(20-25)37-24-36-30)32-22-29(33-38-32)28-13-8-12-27(21-28)26-10-4-3-5-11-26/h3-5,8,10-15,20-22H,1-2,6-7,9,16-19,23-24H2

InChI_3D 1S/C32H35N3O3/c1-2-7-17-34(16-6-1)18-9-19-35(23-25-14-15-30-31(20-25)37-24-36-30)32-22-29(33-38-32)28-13-8-12-27(21-28)26-10-4-3-5-11-26/h3-5,8,10-15,20-22H,1-2,6-7,9,16-19,23-24H2

AuxInfo 1/0/N:22,23,1,2,3,24,25,4,30,5,6,7,8,9,10,26,27,31,32,12,11,13,29,28,17,14,15,16,20,18,19,21,33,34,35,37,38,36/E:(1,2)(4,5)(6,7)(10,11)(16,17)/rA:73cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d3;d4;s4;;d9;;;;d5s6;s7d11s14;d8s11;s9d12;s10;s12d18;s13s16;d13;;s22;s22;s23;s24;s25;;s17;;s30;s30;d20;s26s27s31;s21s29s32;s21s33;s18s28;s19s28;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s30;s30;s31;s31;s32;s32;/rC:-6.1358,10.2455,0;-5.5384,11.0475,0;-5.7452,9.3249,0;-1.5526,10.5711,0;-4.5404,10.9277,0;-4.7472,9.2051,0;-2.546,10.686,0;-1.156,9.6475,0;2.3255,8.1791,0;3.2001,8.6756,0;-2.7503,8.963,0;3.1737,6.6641,0;-.3813,7.6997,0;-4.1397,10.0058,0;-3.1468,9.8866,0;-1.7528,8.8387,0;2.3123,7.1734,0;4.0613,8.1563,0;4.0481,7.1493,0;-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;5.6044,7.6324,0;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;5.0231,8.4547,0;5.0018,6.8255,0;-6.6322,10.3051,0;-5.7357,11.507,0;-6.0457,8.9252,0;-1.2539,10.9721,0;-4.2417,11.3287,0;-4.552,8.7448,0;-2.7432,11.1455,0;-.6593,9.59,0;1.895,8.4335,0;3.2066,9.1755,0;-3.0507,8.5633,0;3.1669,6.1642,0;-.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;5.9803,7.9621,0;5.9716,7.293,0;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 CHEMBL111653_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111500-0000111749/CHEMBL111653_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111500-0000111749/CHEMBL111653_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111500-0000111749/CHEMBL111653_p0.sdf

Formula	C₃₂H₃₅N₃O₃
MW	509.65
InChIKey	VSRBYCWNYRELSW-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	73
Number_Heavy_Atoms	38
Number_Rings	6
Number_Bonds	78
Rotat_Bonds	9
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	6
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	6
Lipinski_Violations	2
XLogP3	0
XLogP	7.8
logP	6.9479
PSA	50.97
MR	155.285
ABS	0.17
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	27.15937
PM7_Total_Energy_ev	-5843.98225
PM7_Electronic_Energy_ev	-58552.02305
PM7_Dipole_Debye	5.54119
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.353
PM7_LUMO_Energy_ev	-0.295
PM7_COSMO_Area_square_ang	512.2
PM7_COSMO_Volue_cubic_ang	645.08
PM7_Electron_Affinity_ev	0.295
PM7_Ionization_Energy_ev	8.353
PM7_Energy_Gap_ev	8.058
PM7_Global_Hardness_ev	4.029
PM7_Global_Softness_ev	0.2482005460412013
PM7_Chemical_Potential_ev	-4.324
PM7_Electronigativity_ev	4.324
PM7_Back_Donation_Energy_ev	-1.00725
PM7_Electrophilicity_ev	2.320299826259618
OPENEYE_Name	~{N}-[3-(azepan-1-yl)propyl]-~{N}-(1,3-benzodioxol-5-ylmethyl)-3-(3-phenylphenyl)isoxazol-5-amine
SMILES	c1ccc(cc1)c2cccc(c2)c3cc(on3)N(Cc4ccc5c(c4)OCO5)CCCN6CCCCCC6
Canonical_SMILES	C1CCCN(CC1)CCCN(c1onc(c1)c1cccc(c1)c1ccccc1)Cc1ccc2c(c1)OCO2
InChI	1/C32H35N3O3/c1-2-7-17-34(16-6-1)18-9-19-35(23-25-14-15-30-31(20-25)37-24-36-30)32-22-29(33-38-32)28-13-8-12-27(21-28)26-10-4-3-5-11-26/h3-5,8,10-15,20-22H,1-2,6-7,9,16-19,23-24H2
InChI_3D	1S/C32H35N3O3/c1-2-7-17-34(16-6-1)18-9-19-35(23-25-14-15-30-31(20-25)37-24-36-30)32-22-29(33-38-32)28-13-8-12-27(21-28)26-10-4-3-5-11-26/h3-5,8,10-15,20-22H,1-2,6-7,9,16-19,23-24H2
AuxInfo	1/0/N:22,23,1,2,3,24,25,4,30,5,6,7,8,9,10,26,27,31,32,12,11,13,29,28,17,14,15,16,20,18,19,21,33,34,35,37,38,36/E:(1,2)(4,5)(6,7)(10,11)(16,17)/rA:73cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d3;d4;s4;;d9;;;;d5s6;s7d11s14;d8s11;s9d12;s10;s12d18;s13s16;d13;;s22;s22;s23;s24;s25;;s17;;s30;s30;d20;s26s27s31;s21s29s32;s21s33;s18s28;s19s28;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s30;s30;s31;s31;s32;s32;/rC:-6.1358,10.2455,0;-5.5384,11.0475,0;-5.7452,9.3249,0;-1.5526,10.5711,0;-4.5404,10.9277,0;-4.7472,9.2051,0;-2.546,10.686,0;-1.156,9.6475,0;2.3255,8.1791,0;3.2001,8.6756,0;-2.7503,8.963,0;3.1737,6.6641,0;-.3813,7.6997,0;-4.1397,10.0058,0;-3.1468,9.8866,0;-1.7528,8.8387,0;2.3123,7.1734,0;4.0613,8.1563,0;4.0481,7.1493,0;-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;5.6044,7.6324,0;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;5.0231,8.4547,0;5.0018,6.8255,0;-6.6322,10.3051,0;-5.7357,11.507,0;-6.0457,8.9252,0;-1.2539,10.9721,0;-4.2417,11.3287,0;-4.552,8.7448,0;-2.7432,11.1455,0;-.6593,9.59,0;1.895,8.4335,0;3.2066,9.1755,0;-3.0507,8.5633,0;3.1669,6.1642,0;-.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;5.9803,7.9621,0;5.9716,7.293,0;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	CHEMBL111653_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111500-0000111749/CHEMBL111653_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111500-0000111749/CHEMBL111653_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111500-0000111749/CHEMBL111653_p0.sdf