CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL107558 (8067)

Formula C₂₆H₃₂N₂O₂

MW 404.55

InChIKey CKGMNSNPHZXZDW-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 62

Number_Heavy_Atoms 30

Number_Rings 4

Number_Bonds 65

Rotat_Bonds 9

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 4

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 4

Lipinski_Violations 1

XLogP3 0

XLogP 7.4

logP 6.7173

PSA 38.5

MR 123.467

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 3.80666

PM7_Total_Energy_ev -4586.62303

PM7_Electronic_Energy_ev -40555.10946

PM7_Dipole_Debye 4.83953

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.419

PM7_LUMO_Energy_ev -0.126

PM7_COSMO_Area_square_ang 456.32

PM7_COSMO_Volue_cubic_ang 515.99

PM7_Electron_Affinity_ev 0.126

PM7_Ionization_Energy_ev 8.419

PM7_Energy_Gap_ev 8.293

PM7_Global_Hardness_ev 4.1465

PM7_Global_Softness_ev 0.2411672494875196

PM7_Chemical_Potential_ev -4.2725

PM7_Electronigativity_ev 4.2725

PM7_Back_Donation_Energy_ev -1.036625

PM7_Electrophilicity_ev 2.201164385626432

OPENEYE_Name ~{N}-(3-cyclohexylpropyl)-~{N}-[(3-methoxyphenyl)methyl]-3-phenyl-isoxazol-5-amine

SMILES c1ccc(cc1)c2cc(on2)N(Cc3cccc(c3)OC)CCCC4CCCCC4

Canonical_SMILES COc1cccc(c1)CN(c1onc(c1)c1ccccc1)CCCC1CCCCC1

InChI 1/C26H32N2O2/c1-29-24-16-8-12-22(18-24)20-28(17-9-13-21-10-4-2-5-11-21)26-19-25(27-30-26)23-14-6-3-7-15-23/h3,6-8,12,14-16,18-19,21H,2,4-5,9-11,13,17,20H2,1H3

InChI_3D 1S/C26H32N2O2/c1-29-24-16-8-12-22(18-24)20-28(17-9-13-21-10-4-2-5-11-21)26-19-25(27-30-26)23-14-6-3-7-15-23/h3,6-8,12,14-16,18-19,21H,2,4-5,9-11,13,17,20H2,1H3

AuxInfo 1/0/N:22,16,1,17,18,2,3,4,25,19,20,7,24,5,6,8,26,9,10,23,21,12,11,13,14,15,27,28,30,29/E:(4,5)(6,7)(10,11)(14,15)/rA:62cCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d3;d4;s4;;;d5s6;s7d9;d8s9;s10s11;d10;;s16;s16;s17;s18;s19s20;;s12;s21;s24;s25;d14;s15s23s26;s15s27;s13s22;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s22;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;/rC:2.768,-2.4376,0;1.7737,-2.5438,0;3.1785,-1.5257,0;-4.4409,-.4374,0;1.1838,-1.7299,0;2.5887,-.7118,0;-3.6951,.2288,0;-4.2329,-1.4209,0;-2.5355,-1.0619,0;;1.5883,-.8097,0;-2.7434,-.0784,0;-3.2791,-1.7381,0;1.0015,0,0;-.3065,.9518,0;-1.3006,7.6798,0;-.7695,6.8325,0;-2.3002,7.6494,0;-1.2428,5.9457,0;-2.7735,6.7626,0;-2.2472,5.9062,0;-3.8161,-3.3848,0;-2.0006,.591,0;-1.8826,4.1946,0;-1.6743,3.2165,0;-1.466,2.2385,0;1.3133,.9518,0;-1.2577,1.2604,0;.5008,1.5426,0;-3.0722,-2.7165,0;3.0614,-2.8425,0;1.5704,-3.0006,0;3.6759,-1.4748,0;-4.916,-.2817,0;.6866,-1.783,0;2.7939,-.2558,0;-3.7985,.718,0;-4.6058,-1.7539,0;-2.0596,-1.2155,0;-.2944,-.4041,0;-1.4033,8.1692,0;-.8369,7.8669,0;-.3981,7.1672,0;-.3757,6.5244,0;-2.7753,7.8051,0;-2.2288,8.1443,0;-.7672,5.7914,0;-1.3112,5.4504,0;-3.1469,6.4301,0;-3.1664,7.0718,0;-2.7114,5.7206,0;-4.1503,-3.0129,0;-3.4819,-3.7567,0;-4.188,-3.719,0;-1.6658,.2196,0;-2.3353,.9624,0;-1.3936,4.2988,0;-2.3717,4.0905,0;-1.1853,3.3207,0;-2.1633,3.1124,0;-.977,2.3426,0;-1.955,2.1343,0;

Duplicates CHEMBL107558

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107500-0000107749/CHEMBL107558.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107500-0000107749/CHEMBL107558.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107500-0000107749/CHEMBL107558.sdf

Formula	C₂₆H₃₂N₂O₂
MW	404.55
InChIKey	CKGMNSNPHZXZDW-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	62
Number_Heavy_Atoms	30
Number_Rings	4
Number_Bonds	65
Rotat_Bonds	9
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	4
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	4
Lipinski_Violations	1
XLogP3	0
XLogP	7.4
logP	6.7173
PSA	38.5
MR	123.467
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	3.80666
PM7_Total_Energy_ev	-4586.62303
PM7_Electronic_Energy_ev	-40555.10946
PM7_Dipole_Debye	4.83953
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.419
PM7_LUMO_Energy_ev	-0.126
PM7_COSMO_Area_square_ang	456.32
PM7_COSMO_Volue_cubic_ang	515.99
PM7_Electron_Affinity_ev	0.126
PM7_Ionization_Energy_ev	8.419
PM7_Energy_Gap_ev	8.293
PM7_Global_Hardness_ev	4.1465
PM7_Global_Softness_ev	0.2411672494875196
PM7_Chemical_Potential_ev	-4.2725
PM7_Electronigativity_ev	4.2725
PM7_Back_Donation_Energy_ev	-1.036625
PM7_Electrophilicity_ev	2.201164385626432
OPENEYE_Name	~{N}-(3-cyclohexylpropyl)-~{N}-[(3-methoxyphenyl)methyl]-3-phenyl-isoxazol-5-amine
SMILES	c1ccc(cc1)c2cc(on2)N(Cc3cccc(c3)OC)CCCC4CCCCC4
Canonical_SMILES	COc1cccc(c1)CN(c1onc(c1)c1ccccc1)CCCC1CCCCC1
InChI	1/C26H32N2O2/c1-29-24-16-8-12-22(18-24)20-28(17-9-13-21-10-4-2-5-11-21)26-19-25(27-30-26)23-14-6-3-7-15-23/h3,6-8,12,14-16,18-19,21H,2,4-5,9-11,13,17,20H2,1H3
InChI_3D	1S/C26H32N2O2/c1-29-24-16-8-12-22(18-24)20-28(17-9-13-21-10-4-2-5-11-21)26-19-25(27-30-26)23-14-6-3-7-15-23/h3,6-8,12,14-16,18-19,21H,2,4-5,9-11,13,17,20H2,1H3
AuxInfo	1/0/N:22,16,1,17,18,2,3,4,25,19,20,7,24,5,6,8,26,9,10,23,21,12,11,13,14,15,27,28,30,29/E:(4,5)(6,7)(10,11)(14,15)/rA:62cCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d3;d4;s4;;;d5s6;s7d9;d8s9;s10s11;d10;;s16;s16;s17;s18;s19s20;;s12;s21;s24;s25;d14;s15s23s26;s15s27;s13s22;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s22;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;/rC:2.768,-2.4376,0;1.7737,-2.5438,0;3.1785,-1.5257,0;-4.4409,-.4374,0;1.1838,-1.7299,0;2.5887,-.7118,0;-3.6951,.2288,0;-4.2329,-1.4209,0;-2.5355,-1.0619,0;;1.5883,-.8097,0;-2.7434,-.0784,0;-3.2791,-1.7381,0;1.0015,0,0;-.3065,.9518,0;-1.3006,7.6798,0;-.7695,6.8325,0;-2.3002,7.6494,0;-1.2428,5.9457,0;-2.7735,6.7626,0;-2.2472,5.9062,0;-3.8161,-3.3848,0;-2.0006,.591,0;-1.8826,4.1946,0;-1.6743,3.2165,0;-1.466,2.2385,0;1.3133,.9518,0;-1.2577,1.2604,0;.5008,1.5426,0;-3.0722,-2.7165,0;3.0614,-2.8425,0;1.5704,-3.0006,0;3.6759,-1.4748,0;-4.916,-.2817,0;.6866,-1.783,0;2.7939,-.2558,0;-3.7985,.718,0;-4.6058,-1.7539,0;-2.0596,-1.2155,0;-.2944,-.4041,0;-1.4033,8.1692,0;-.8369,7.8669,0;-.3981,7.1672,0;-.3757,6.5244,0;-2.7753,7.8051,0;-2.2288,8.1443,0;-.7672,5.7914,0;-1.3112,5.4504,0;-3.1469,6.4301,0;-3.1664,7.0718,0;-2.7114,5.7206,0;-4.1503,-3.0129,0;-3.4819,-3.7567,0;-4.188,-3.719,0;-1.6658,.2196,0;-2.3353,.9624,0;-1.3936,4.2988,0;-2.3717,4.0905,0;-1.1853,3.3207,0;-2.1633,3.1124,0;-.977,2.3426,0;-1.955,2.1343,0;
Duplicates	CHEMBL107558
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107500-0000107749/CHEMBL107558.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107500-0000107749/CHEMBL107558.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107500-0000107749/CHEMBL107558.sdf