CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL109226_p0 (9904)

Formula C₂₇H₃₃N₃O₄

MW 463.58

InChIKey NCPSKDPNGOBXLE-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 67

Number_Heavy_Atoms 34

Number_Rings 5

Number_Bonds 71

Rotat_Bonds 9

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 7

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 7

Lipinski_Violations 1

XLogP3 0

XLogP 5.79

logP 5.2895

PSA 60.2

MR 136.341

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -33.03377

PM7_Total_Energy_ev -5498.12376

PM7_Electronic_Energy_ev -50910.4492

PM7_Dipole_Debye 6.43533

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.303

PM7_LUMO_Energy_ev -0.205

PM7_COSMO_Area_square_ang 481.35

PM7_COSMO_Volue_cubic_ang 572.71

PM7_Electron_Affinity_ev 0.205

PM7_Ionization_Energy_ev 8.303

PM7_Energy_Gap_ev 8.098

PM7_Global_Hardness_ev 4.049

PM7_Global_Softness_ev 0.24697456162015313

PM7_Chemical_Potential_ev -4.254

PM7_Electronigativity_ev 4.254

PM7_Back_Donation_Energy_ev -1.01225

PM7_Electrophilicity_ev 2.2346895529760435

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

SMILES c1cc(ccc1c2cc(on2)N(Cc3ccc4c(c3)OCO4)CCCN5CCCCCC5)OC

Canonical_SMILES COc1ccc(cc1)c1noc(c1)N(Cc1ccc2c(c1)OCO2)CCCN1CCCCCC1

InChI 1/C27H33N3O4/c1-31-23-10-8-22(9-11-23)24-18-27(34-28-24)30(16-6-15-29-13-4-2-3-5-14-29)19-21-7-12-25-26(17-21)33-20-32-25/h7-12,17-18H,2-6,13-16,19-20H2,1H3

InChI_3D 1S/C27H33N3O4/c1-31-23-10-8-22(9-11-23)24-18-27(34-28-24)30(16-6-15-29-13-4-2-3-5-14-29)19-21-7-12-25-26(17-21)33-20-32-25/h7-12,17-18H,2-6,13-16,19-20H2,1H3

AuxInfo 1/0/N:23,16,17,18,19,25,3,1,2,5,6,4,20,21,26,27,7,8,24,22,10,9,13,14,11,12,15,28,29,30,34,32,33,31/E:(2,3)(4,5)(8,9)(10,11)(13,14)/rA:67cCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d3;d1;s2;;;s1d2;s3d7;s4;s7d11;s5d6;s8s9;d8;;s16;s16;s17;s18;s19;;;s10;;s25;s25;d14;s20s21s26;s15s24s27;s15s28;s11s22;s12s22;s13s23;s1;s2;s3;s4;s5;s6;s7;s8;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;/rC:-2.7463,8.9536,0;-1.152,9.6381,0;2.3255,8.1791,0;3.2001,8.6756,0;-3.1428,9.8773,0;-1.5486,10.5618,0;3.1737,6.6641,0;-.3813,7.6997,0;-1.7528,8.8387,0;2.3123,7.1734,0;4.0613,8.1563,0;4.0481,7.1493,0;-2.546,10.686,0;-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;-3.9336,11.7227,0;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;-2.9405,11.6049,0;-3.0449,8.5526,0;-.6555,9.5785,0;1.895,8.4335,0;3.2066,9.1755,0;-3.6395,9.9347,0;-1.2481,10.9614,0;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;-3.9924,11.2262,0;-3.8747,12.2192,0;-4.4301,11.7816,0;1.6854,6.2476,0;1.1956,7.1195,0;1.0452,4.188,0;.0453,4.1997,0;1.0335,3.1881,0;.0335,3.1998,0;.057,5.1997,0;1.0569,5.1879,0;

Duplicates CHEMBL109226_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109000-0000109249/CHEMBL109226_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109000-0000109249/CHEMBL109226_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109000-0000109249/CHEMBL109226_p0.sdf

Formula	C₂₇H₃₃N₃O₄
MW	463.58
InChIKey	NCPSKDPNGOBXLE-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	67
Number_Heavy_Atoms	34
Number_Rings	5
Number_Bonds	71
Rotat_Bonds	9
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	7
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	7
Lipinski_Violations	1
XLogP3	0
XLogP	5.79
logP	5.2895
PSA	60.2
MR	136.341
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-33.03377
PM7_Total_Energy_ev	-5498.12376
PM7_Electronic_Energy_ev	-50910.4492
PM7_Dipole_Debye	6.43533
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.303
PM7_LUMO_Energy_ev	-0.205
PM7_COSMO_Area_square_ang	481.35
PM7_COSMO_Volue_cubic_ang	572.71
PM7_Electron_Affinity_ev	0.205
PM7_Ionization_Energy_ev	8.303
PM7_Energy_Gap_ev	8.098
PM7_Global_Hardness_ev	4.049
PM7_Global_Softness_ev	0.24697456162015313
PM7_Chemical_Potential_ev	-4.254
PM7_Electronigativity_ev	4.254
PM7_Back_Donation_Energy_ev	-1.01225
PM7_Electrophilicity_ev	2.2346895529760435
OPENEYE_Name	~{N}-[3-(azepan-1-yl)propyl]-~{N}-(1,3-benzodioxol-5-ylmethyl)-3-(4-methoxyphenyl)isoxazol-5-amine
SMILES	c1cc(ccc1c2cc(on2)N(Cc3ccc4c(c3)OCO4)CCCN5CCCCCC5)OC
Canonical_SMILES	COc1ccc(cc1)c1noc(c1)N(Cc1ccc2c(c1)OCO2)CCCN1CCCCCC1
InChI	1/C27H33N3O4/c1-31-23-10-8-22(9-11-23)24-18-27(34-28-24)30(16-6-15-29-13-4-2-3-5-14-29)19-21-7-12-25-26(17-21)33-20-32-25/h7-12,17-18H,2-6,13-16,19-20H2,1H3
InChI_3D	1S/C27H33N3O4/c1-31-23-10-8-22(9-11-23)24-18-27(34-28-24)30(16-6-15-29-13-4-2-3-5-14-29)19-21-7-12-25-26(17-21)33-20-32-25/h7-12,17-18H,2-6,13-16,19-20H2,1H3
AuxInfo	1/0/N:23,16,17,18,19,25,3,1,2,5,6,4,20,21,26,27,7,8,24,22,10,9,13,14,11,12,15,28,29,30,34,32,33,31/E:(2,3)(4,5)(8,9)(10,11)(13,14)/rA:67cCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d3;d1;s2;;;s1d2;s3d7;s4;s7d11;s5d6;s8s9;d8;;s16;s16;s17;s18;s19;;;s10;;s25;s25;d14;s20s21s26;s15s24s27;s15s28;s11s22;s12s22;s13s23;s1;s2;s3;s4;s5;s6;s7;s8;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;/rC:-2.7463,8.9536,0;-1.152,9.6381,0;2.3255,8.1791,0;3.2001,8.6756,0;-3.1428,9.8773,0;-1.5486,10.5618,0;3.1737,6.6641,0;-.3813,7.6997,0;-1.7528,8.8387,0;2.3123,7.1734,0;4.0613,8.1563,0;4.0481,7.1493,0;-2.546,10.686,0;-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;-3.9336,11.7227,0;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;-2.9405,11.6049,0;-3.0449,8.5526,0;-.6555,9.5785,0;1.895,8.4335,0;3.2066,9.1755,0;-3.6395,9.9347,0;-1.2481,10.9614,0;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;-3.9924,11.2262,0;-3.8747,12.2192,0;-4.4301,11.7816,0;1.6854,6.2476,0;1.1956,7.1195,0;1.0452,4.188,0;.0453,4.1997,0;1.0335,3.1881,0;.0335,3.1998,0;.057,5.1997,0;1.0569,5.1879,0;
Duplicates	CHEMBL109226_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109000-0000109249/CHEMBL109226_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109000-0000109249/CHEMBL109226_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109000-0000109249/CHEMBL109226_p0.sdf