CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL111109_p0_t0 (12063)

Formula C₂₆H₃₀N₄O₅

MW 478.55

InChIKey SUTYVKBDMFTKBS-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 66

Number_Heavy_Atoms 35

Number_Rings 5

Number_Bonds 70

Rotat_Bonds 8

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 9

HB_Donor 0

HB_Acceptor 3

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 9

Lipinski_Violations 0

XLogP3 0

XLogP 4.24

logP 5.6037

PSA 100.63

MR 137.091

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 1.14738

PM7_Total_Energy_ev -5813.6169

PM7_Electronic_Energy_ev -53620.92459

PM7_Dipole_Debye 6.01259

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.597

PM7_LUMO_Energy_ev -1.255

PM7_COSMO_Area_square_ang 472.42

PM7_COSMO_Volue_cubic_ang 580.9

PM7_Electron_Affinity_ev 1.255

PM7_Ionization_Energy_ev 8.597

PM7_Energy_Gap_ev 7.342

PM7_Global_Hardness_ev 3.671

PM7_Global_Softness_ev 0.27240533914464726

PM7_Chemical_Potential_ev -4.926

PM7_Electronigativity_ev 4.926

PM7_Back_Donation_Energy_ev -0.91775

PM7_Electrophilicity_ev 3.305022609643149

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

SMILES c1cc(cc(c1)[N+](=O)[O-])c2cc(on2)N(Cc3ccc4c(c3)OCO4)CCCN5CCCCCC5

Canonical_SMILES O[N](=O)c1cccc(c1)c1noc(c1)N(Cc1ccc2c(c1)OCO2)CCCN1CCCCCC1

InChI 1/C26H30N4O5/c31-30(32)22-8-5-7-21(16-22)23-17-26(35-27-23)29(14-6-13-28-11-3-1-2-4-12-28)18-20-9-10-24-25(15-20)34-19-33-24/h5,7-10,15-17H,1-4,6,11-14,18-19H2

InChI_3D 1S/C26H31N4O5/c31-30(32)22-8-5-7-21(16-22)23-17-26(35-27-23)29(14-6-13-28-11-3-1-2-4-12-28)18-20-9-10-24-25(15-20)34-19-33-24/h5,7-10,15-17H,1-4,6,11-14,18-19H2,(H,31,32)

AuxInfo 1/0/N:16,17,18,19,1,24,2,4,3,5,20,21,25,26,7,6,8,23,22,10,9,11,14,12,13,15,27,28,29,30,31,32,34,35,33/E:(1,2)(3,4)(11,12)(31,32)/CRV:30.5/rA:65cCCCCCCCCCCCCCCCCCCCCCCCCCCNNNN+O-OOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;d3;;;;s2d6;s3d7;d4s6;s5;s7d12;s8s9;d8;;s16;s16;s17;s18;s19;;s10;;s24;s24;d14;s20s21s25;s15s23s26;s11;s30;d30;s15s27;s12s22;s13s22;s1;s2;s3;s4;s5;s6;s7;s8;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;/rC:-3.1443,9.8751,0;-2.7457,8.9579,0;2.3255,8.1791,0;-2.5438,10.6813,0;3.2001,8.6756,0;-1.1524,9.6448,0;3.1737,6.6641,0;-.3813,7.6997,0;-1.7528,8.8387,0;2.3123,7.1734,0;-1.5448,10.5702,0;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;-.9475,11.3722,0;-1.3433,12.2905,0;.0457,11.2559,0;-1.2089,6.3049,0;5.0231,8.4547,0;5.0018,6.8255,0;-3.641,9.9326,0;-3.0444,8.5569,0;1.895,8.4335,0;-2.7431,11.1398,0;3.2066,9.1755,0;-.6559,9.5852,0;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 CHEMBL111109_p0_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111000-0000111249/CHEMBL111109_p0_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111000-0000111249/CHEMBL111109_p0_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111000-0000111249/CHEMBL111109_p0_t0.sdf

Formula	C₂₆H₃₀N₄O₅
MW	478.55
InChIKey	SUTYVKBDMFTKBS-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	66
Number_Heavy_Atoms	35
Number_Rings	5
Number_Bonds	70
Rotat_Bonds	8
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	9
HB_Donor	0
HB_Acceptor	3
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	9
Lipinski_Violations	0
XLogP3	0
XLogP	4.24
logP	5.6037
PSA	100.63
MR	137.091
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	1.14738
PM7_Total_Energy_ev	-5813.6169
PM7_Electronic_Energy_ev	-53620.92459
PM7_Dipole_Debye	6.01259
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.597
PM7_LUMO_Energy_ev	-1.255
PM7_COSMO_Area_square_ang	472.42
PM7_COSMO_Volue_cubic_ang	580.9
PM7_Electron_Affinity_ev	1.255
PM7_Ionization_Energy_ev	8.597
PM7_Energy_Gap_ev	7.342
PM7_Global_Hardness_ev	3.671
PM7_Global_Softness_ev	0.27240533914464726
PM7_Chemical_Potential_ev	-4.926
PM7_Electronigativity_ev	4.926
PM7_Back_Donation_Energy_ev	-0.91775
PM7_Electrophilicity_ev	3.305022609643149
OPENEYE_Name	~{N}-[3-(azepan-1-yl)propyl]-~{N}-(1,3-benzodioxol-5-ylmethyl)-3-(3-nitrophenyl)isoxazol-5-amine
SMILES	c1cc(cc(c1)[N+](=O)[O-])c2cc(on2)N(Cc3ccc4c(c3)OCO4)CCCN5CCCCCC5
Canonical_SMILES	O[N](=O)c1cccc(c1)c1noc(c1)N(Cc1ccc2c(c1)OCO2)CCCN1CCCCCC1
InChI	1/C26H30N4O5/c31-30(32)22-8-5-7-21(16-22)23-17-26(35-27-23)29(14-6-13-28-11-3-1-2-4-12-28)18-20-9-10-24-25(15-20)34-19-33-24/h5,7-10,15-17H,1-4,6,11-14,18-19H2
InChI_3D	1S/C26H31N4O5/c31-30(32)22-8-5-7-21(16-22)23-17-26(35-27-23)29(14-6-13-28-11-3-1-2-4-12-28)18-20-9-10-24-25(15-20)34-19-33-24/h5,7-10,15-17H,1-4,6,11-14,18-19H2,(H,31,32)
AuxInfo	1/0/N:16,17,18,19,1,24,2,4,3,5,20,21,25,26,7,6,8,23,22,10,9,11,14,12,13,15,27,28,29,30,31,32,34,35,33/E:(1,2)(3,4)(11,12)(31,32)/CRV:30.5/rA:65cCCCCCCCCCCCCCCCCCCCCCCCCCCNNNN+O-OOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;d3;;;;s2d6;s3d7;d4s6;s5;s7d12;s8s9;d8;;s16;s16;s17;s18;s19;;s10;;s24;s24;d14;s20s21s25;s15s23s26;s11;s30;d30;s15s27;s12s22;s13s22;s1;s2;s3;s4;s5;s6;s7;s8;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;/rC:-3.1443,9.8751,0;-2.7457,8.9579,0;2.3255,8.1791,0;-2.5438,10.6813,0;3.2001,8.6756,0;-1.1524,9.6448,0;3.1737,6.6641,0;-.3813,7.6997,0;-1.7528,8.8387,0;2.3123,7.1734,0;-1.5448,10.5702,0;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;-.9475,11.3722,0;-1.3433,12.2905,0;.0457,11.2559,0;-1.2089,6.3049,0;5.0231,8.4547,0;5.0018,6.8255,0;-3.641,9.9326,0;-3.0444,8.5569,0;1.895,8.4335,0;-2.7431,11.1398,0;3.2066,9.1755,0;-.6559,9.5852,0;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	CHEMBL111109_p0_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111000-0000111249/CHEMBL111109_p0_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111000-0000111249/CHEMBL111109_p0_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111000-0000111249/CHEMBL111109_p0_t0.sdf