CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL111109_p0_t1 (12064)

Formula C₂₆H₃₁N₄O₅

MW 479.55

InChIKey SUTYVKBDMFTKBS-RZERXQLFNA-O

Entry_Date 2023-09-01

Net_Charge 1

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 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 9

Lipinski_Violations 1

XLogP3 0

XLogP 5.85

logP 5.9265

PSA 97.99

MR 139.634

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 139.93194

PM7_Total_Energy_ev -5821.00367

PM7_Electronic_Energy_ev -52529.78229

PM7_Dipole_Debye 20.55117

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.865

PM7_LUMO_Energy_ev -3.74

PM7_COSMO_Area_square_ang 496.61

PM7_COSMO_Volue_cubic_ang 573.99

PM7_Electron_Affinity_ev 3.74

PM7_Ionization_Energy_ev 10.865

PM7_Energy_Gap_ev 7.125

PM7_Global_Hardness_ev 3.5625

PM7_Global_Softness_ev 0.2807017543859649

PM7_Chemical_Potential_ev -7.3025

PM7_Electronigativity_ev 7.3025

PM7_Back_Donation_Energy_ev -0.890625

PM7_Electrophilicity_ev 7.484421929824562

OPENEYE_Name ~{N}-[3-(azepan-1-ium-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)CCC[NH+]5CCCCCC5

Canonical_SMILES O=N(=O)c1cccc(c1)c1noc(c1)N(Cc1ccc2c(c1)OCO2)CCC[NH+]1CCCCCC1

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/p+1/fC26H31N4O5/h28H/q+1

InChI_3D 1S/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/p+1

AuxInfo 1/1/N:16,17,18,19,1,24,2,4,3,5,20,21,26,25,7,6,8,23,22,10,9,11,14,12,13,15,27,30,29,28,31,32,34,35,33/E:(1,2)(3,4)(11,12)(31,32)/F:m/E:m/CRV:30.5/rA:66cCCCCCCCCCCCCCCCCCCCCCCCCCCNNNN+OOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;d3;;;;s2d6;s3d7;d4s6;s5;s7d12;s8s9;d8;;s16;s16;s17;s18;s19;;s10;;s24;s24;d14;s11;s15s23s25;s20s21s26;d28;d28;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;s30;/rC:-7.5919,6.5099,0;-6.7087,6.0408,0;-2.2568,8.5913,0;-7.6245,7.5145,0;-1.8821,9.5245,0;-5.8904,7.5708,0;-.6495,7.9348,0;-4.0754,6.5298,0;-5.8578,6.5662,0;-1.6405,7.7964,0;-6.7739,8.0501,0;-.8849,9.655,0;-.2678,8.8591,0;-4.9767,6.0932,0;-3.3846,5.8068,0;;1.0058,-.0072,0;-.6197,.7929,0;1.6419,.7688,0;-.3849,1.7722,0;1.4246,1.748,0;.6484,10.2066,0;-2.0173,6.8701,0;-1.1663,4.3649,0;-1.7801,5.1543,0;-.5524,3.5755,0;-4.8424,5.1007,0;-6.8063,9.0496,0;-2.394,5.9437,0;.5218,2.194,0;-7.6881,9.5212,0;-5.957,9.5774,0;-3.8536,4.9232,0;-.3185,10.4876,0;.6799,9.2,0;-8.0162,6.2453,0;-6.6925,5.541,0;-2.752,8.5221,0;-8.0661,7.7491,0;-2.1885,9.9196,0;-5.4649,7.8335,0;-.3433,7.5395,0;-3.9866,7.0219,0;.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;.7371,10.6987,0;1.1471,10.1699,0;-1.5541,6.6817,0;-2.4804,7.0584,0;-.7716,4.6718,0;-1.561,4.058,0;-2.1749,4.8474,0;-1.3854,5.4613,0;-.1577,3.8824,0;-.9472,3.2686,0;.8379,2.5814,0;

Duplicates CHEMBL111109_p0_t1;CHEMBL111109_p7_t0;CHEMBL111109_p7_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111000-0000111249/CHEMBL111109_p0_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111000-0000111249/CHEMBL111109_p0_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111000-0000111249/CHEMBL111109_p0_t1.sdf

Formula	C₂₆H₃₁N₄O₅
MW	479.55
InChIKey	SUTYVKBDMFTKBS-RZERXQLFNA-O
Entry_Date	2023-09-01
Net_Charge	1
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	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	9
Lipinski_Violations	1
XLogP3	0
XLogP	5.85
logP	5.9265
PSA	97.99
MR	139.634
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	139.93194
PM7_Total_Energy_ev	-5821.00367
PM7_Electronic_Energy_ev	-52529.78229
PM7_Dipole_Debye	20.55117
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.865
PM7_LUMO_Energy_ev	-3.74
PM7_COSMO_Area_square_ang	496.61
PM7_COSMO_Volue_cubic_ang	573.99
PM7_Electron_Affinity_ev	3.74
PM7_Ionization_Energy_ev	10.865
PM7_Energy_Gap_ev	7.125
PM7_Global_Hardness_ev	3.5625
PM7_Global_Softness_ev	0.2807017543859649
PM7_Chemical_Potential_ev	-7.3025
PM7_Electronigativity_ev	7.3025
PM7_Back_Donation_Energy_ev	-0.890625
PM7_Electrophilicity_ev	7.484421929824562
OPENEYE_Name	~{N}-[3-(azepan-1-ium-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)CCC[NH+]5CCCCCC5
Canonical_SMILES	O=N(=O)c1cccc(c1)c1noc(c1)N(Cc1ccc2c(c1)OCO2)CCC[NH+]1CCCCCC1
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/p+1/fC26H31N4O5/h28H/q+1
InChI_3D	1S/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/p+1
AuxInfo	1/1/N:16,17,18,19,1,24,2,4,3,5,20,21,26,25,7,6,8,23,22,10,9,11,14,12,13,15,27,30,29,28,31,32,34,35,33/E:(1,2)(3,4)(11,12)(31,32)/F:m/E:m/CRV:30.5/rA:66cCCCCCCCCCCCCCCCCCCCCCCCCCCNNNN+OOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;d3;;;;s2d6;s3d7;d4s6;s5;s7d12;s8s9;d8;;s16;s16;s17;s18;s19;;s10;;s24;s24;d14;s11;s15s23s25;s20s21s26;d28;d28;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;s30;/rC:-7.5919,6.5099,0;-6.7087,6.0408,0;-2.2568,8.5913,0;-7.6245,7.5145,0;-1.8821,9.5245,0;-5.8904,7.5708,0;-.6495,7.9348,0;-4.0754,6.5298,0;-5.8578,6.5662,0;-1.6405,7.7964,0;-6.7739,8.0501,0;-.8849,9.655,0;-.2678,8.8591,0;-4.9767,6.0932,0;-3.3846,5.8068,0;;1.0058,-.0072,0;-.6197,.7929,0;1.6419,.7688,0;-.3849,1.7722,0;1.4246,1.748,0;.6484,10.2066,0;-2.0173,6.8701,0;-1.1663,4.3649,0;-1.7801,5.1543,0;-.5524,3.5755,0;-4.8424,5.1007,0;-6.8063,9.0496,0;-2.394,5.9437,0;.5218,2.194,0;-7.6881,9.5212,0;-5.957,9.5774,0;-3.8536,4.9232,0;-.3185,10.4876,0;.6799,9.2,0;-8.0162,6.2453,0;-6.6925,5.541,0;-2.752,8.5221,0;-8.0661,7.7491,0;-2.1885,9.9196,0;-5.4649,7.8335,0;-.3433,7.5395,0;-3.9866,7.0219,0;.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;.7371,10.6987,0;1.1471,10.1699,0;-1.5541,6.6817,0;-2.4804,7.0584,0;-.7716,4.6718,0;-1.561,4.058,0;-2.1749,4.8474,0;-1.3854,5.4613,0;-.1577,3.8824,0;-.9472,3.2686,0;.8379,2.5814,0;
Duplicates	CHEMBL111109_p0_t1;CHEMBL111109_p7_t0;CHEMBL111109_p7_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111000-0000111249/CHEMBL111109_p0_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111000-0000111249/CHEMBL111109_p0_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111000-0000111249/CHEMBL111109_p0_t1.sdf