CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL111106_p7 (12059)

Formula C₂₆H₃₁IN₃O₃

MW 560.45

InChIKey ZKCCJVNFEIZVCL-GZAIUNJHNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 64

Number_Heavy_Atoms 33

Number_Rings 5

Number_Bonds 68

Rotat_Bonds 8

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 6

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 6

Lipinski_Violations 2

XLogP3 0

XLogP 7.04

logP 6.0997

PSA 52.17

MR 143.529

ABS 0.17

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 159.849

PM7_Total_Energy_ev -5270.43832

PM7_Electronic_Energy_ev -48431.25447

PM7_Dipole_Debye 25.34103

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.347

PM7_LUMO_Energy_ev -3.697

PM7_COSMO_Area_square_ang 491.32

PM7_COSMO_Volue_cubic_ang 581.59

PM7_Electron_Affinity_ev 3.697

PM7_Ionization_Energy_ev 10.347

PM7_Energy_Gap_ev 6.65

PM7_Global_Hardness_ev 3.325

PM7_Global_Softness_ev 0.3007518796992481

PM7_Chemical_Potential_ev -7.022

PM7_Electronigativity_ev 7.022

PM7_Back_Donation_Energy_ev -0.83125

PM7_Electrophilicity_ev 7.41480962406015

OPENEYE_Name ~{N}-[3-(azepan-1-ium-1-yl)propyl]-~{N}-(1,3-benzodioxol-5-ylmethyl)-3-(4-iodophenyl)isoxazol-5-amine

SMILES c1cc(ccc1c2cc(on2)N(Cc3ccc4c(c3)OCO4)CCC[NH+]5CCCCCC5)I

Canonical_SMILES Ic1ccc(cc1)c1noc(c1)N(Cc1ccc2c(c1)OCO2)CCC[NH+]1CCCCCC1

InChI 1/C26H30IN3O3/c27-22-9-7-21(8-10-22)23-17-26(33-28-23)30(15-5-14-29-12-3-1-2-4-13-29)18-20-6-11-24-25(16-20)32-19-31-24/h6-11,16-17H,1-5,12-15,18-19H2/p+1/fC26H31IN3O3/h29H/q+1

InChI_3D 1S/C26H30IN3O3/c27-22-9-7-21(8-10-22)23-17-26(33-28-23)30(15-5-14-29-12-3-1-2-4-13-29)18-20-6-11-24-25(16-20)32-19-31-24/h6-11,16-17H,1-5,12-15,18-19H2/p+1

AuxInfo 1/1/N:16,17,18,19,24,3,1,2,5,6,4,20,21,25,26,7,8,23,22,10,9,13,14,11,12,15,33,27,28,29,31,32,30/E:(1,2)(3,4)(7,8)(9,10)(12,13)/F:m/E:m/rA:64cCCCCCCCCCCCCCCCCCCCCCCCCCCNN+NOOOIHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d3;d1;s2;;;s1d2;s3d7;s4;s7d11;s5d6;s8s9;d8;;s16;s16;s17;s18;s19;;s10;;s24;s24;d14;s20s21s25;s15s23s26;s15s27;s11s22;s12s22;s13;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;s28;/rC:-6.7064,6.0371,0;-5.8859,7.5658,0;-2.2568,8.5913,0;-1.8821,9.5245,0;-7.5921,6.5125,0;-6.7716,8.0412,0;-.6495,7.9348,0;-4.0754,6.5298,0;-5.8578,6.5662,0;-1.6405,7.7964,0;-.8849,9.655,0;-.2678,8.8591,0;-7.6292,7.5169,0;-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;-.5524,3.5755,0;-1.7801,5.1543,0;-4.8424,5.1007,0;.5218,2.194,0;-2.394,5.9437,0;-3.8536,4.9232,0;-.3185,10.4876,0;.6799,9.2,0;-8.5103,7.9898,0;-6.6902,5.5373,0;-5.4604,7.8285,0;-2.752,8.5221,0;-2.1885,9.9196,0;-8.0164,6.2479,0;-6.7856,8.541,0;-.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;-1.561,4.058,0;-.7716,4.6718,0;-.1577,3.8824,0;-.9472,3.2686,0;-2.1749,4.8474,0;-1.3854,5.4613,0;.8379,2.5814,0;

Duplicates CHEMBL111106_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111000-0000111249/CHEMBL111106_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111000-0000111249/CHEMBL111106_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111000-0000111249/CHEMBL111106_p7.sdf

Formula	C₂₆H₃₁IN₃O₃
MW	560.45
InChIKey	ZKCCJVNFEIZVCL-GZAIUNJHNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	64
Number_Heavy_Atoms	33
Number_Rings	5
Number_Bonds	68
Rotat_Bonds	8
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	6
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	6
Lipinski_Violations	2
XLogP3	0
XLogP	7.04
logP	6.0997
PSA	52.17
MR	143.529
ABS	0.17
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	159.849
PM7_Total_Energy_ev	-5270.43832
PM7_Electronic_Energy_ev	-48431.25447
PM7_Dipole_Debye	25.34103
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.347
PM7_LUMO_Energy_ev	-3.697
PM7_COSMO_Area_square_ang	491.32
PM7_COSMO_Volue_cubic_ang	581.59
PM7_Electron_Affinity_ev	3.697
PM7_Ionization_Energy_ev	10.347
PM7_Energy_Gap_ev	6.65
PM7_Global_Hardness_ev	3.325
PM7_Global_Softness_ev	0.3007518796992481
PM7_Chemical_Potential_ev	-7.022
PM7_Electronigativity_ev	7.022
PM7_Back_Donation_Energy_ev	-0.83125
PM7_Electrophilicity_ev	7.41480962406015
OPENEYE_Name	~{N}-[3-(azepan-1-ium-1-yl)propyl]-~{N}-(1,3-benzodioxol-5-ylmethyl)-3-(4-iodophenyl)isoxazol-5-amine
SMILES	c1cc(ccc1c2cc(on2)N(Cc3ccc4c(c3)OCO4)CCC[NH+]5CCCCCC5)I
Canonical_SMILES	Ic1ccc(cc1)c1noc(c1)N(Cc1ccc2c(c1)OCO2)CCC[NH+]1CCCCCC1
InChI	1/C26H30IN3O3/c27-22-9-7-21(8-10-22)23-17-26(33-28-23)30(15-5-14-29-12-3-1-2-4-13-29)18-20-6-11-24-25(16-20)32-19-31-24/h6-11,16-17H,1-5,12-15,18-19H2/p+1/fC26H31IN3O3/h29H/q+1
InChI_3D	1S/C26H30IN3O3/c27-22-9-7-21(8-10-22)23-17-26(33-28-23)30(15-5-14-29-12-3-1-2-4-13-29)18-20-6-11-24-25(16-20)32-19-31-24/h6-11,16-17H,1-5,12-15,18-19H2/p+1
AuxInfo	1/1/N:16,17,18,19,24,3,1,2,5,6,4,20,21,25,26,7,8,23,22,10,9,13,14,11,12,15,33,27,28,29,31,32,30/E:(1,2)(3,4)(7,8)(9,10)(12,13)/F:m/E:m/rA:64cCCCCCCCCCCCCCCCCCCCCCCCCCCNN+NOOOIHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d3;d1;s2;;;s1d2;s3d7;s4;s7d11;s5d6;s8s9;d8;;s16;s16;s17;s18;s19;;s10;;s24;s24;d14;s20s21s25;s15s23s26;s15s27;s11s22;s12s22;s13;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;s28;/rC:-6.7064,6.0371,0;-5.8859,7.5658,0;-2.2568,8.5913,0;-1.8821,9.5245,0;-7.5921,6.5125,0;-6.7716,8.0412,0;-.6495,7.9348,0;-4.0754,6.5298,0;-5.8578,6.5662,0;-1.6405,7.7964,0;-.8849,9.655,0;-.2678,8.8591,0;-7.6292,7.5169,0;-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;-.5524,3.5755,0;-1.7801,5.1543,0;-4.8424,5.1007,0;.5218,2.194,0;-2.394,5.9437,0;-3.8536,4.9232,0;-.3185,10.4876,0;.6799,9.2,0;-8.5103,7.9898,0;-6.6902,5.5373,0;-5.4604,7.8285,0;-2.752,8.5221,0;-2.1885,9.9196,0;-8.0164,6.2479,0;-6.7856,8.541,0;-.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;-1.561,4.058,0;-.7716,4.6718,0;-.1577,3.8824,0;-.9472,3.2686,0;-2.1749,4.8474,0;-1.3854,5.4613,0;.8379,2.5814,0;
Duplicates	CHEMBL111106_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111000-0000111249/CHEMBL111106_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111000-0000111249/CHEMBL111106_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111000-0000111249/CHEMBL111106_p7.sdf