CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL107667_p0 (8192)

Formula C₂₇H₃₀N₄O₃

MW 458.56

InChIKey YRLQVFCFBBQNNQ-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 64

Number_Heavy_Atoms 34

Number_Rings 5

Number_Bonds 68

Rotat_Bonds 8

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 7

HB_Donor 0

HB_Acceptor 2

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 7

Lipinski_Violations 1

XLogP3 0

XLogP 5.7

logP 5.15258

PSA 74.76

MR 134.564

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 36.20401

PM7_Total_Energy_ev -5348.19034

PM7_Electronic_Energy_ev -49591.44872

PM7_Dipole_Debye 5.5535

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.531

PM7_LUMO_Energy_ev -0.8

PM7_COSMO_Area_square_ang 469.79

PM7_COSMO_Volue_cubic_ang 577.04

PM7_Electron_Affinity_ev 0.8

PM7_Ionization_Energy_ev 8.531

PM7_Energy_Gap_ev 7.731

PM7_Global_Hardness_ev 3.8655

PM7_Global_Softness_ev 0.2586987453110852

PM7_Chemical_Potential_ev -4.6655

PM7_Electronigativity_ev 4.6655

PM7_Back_Donation_Energy_ev -0.966375

PM7_Electrophilicity_ev 2.815533598499547

OPENEYE_Name 3-[5-[3-(azepan-1-yl)propyl-(1,3-benzodioxol-5-ylmethyl)amino]isoxazol-3-yl]benzonitrile

SMILES C(#N)c1cccc(c1)c2cc(on2)N(Cc3ccc4c(c3)OCO4)CCCN5CCCCCC5

Canonical_SMILES N#Cc1cccc(c1)c1noc(c1)N(Cc1ccc2c(c1)OCO2)CCCN1CCCCCC1

InChI 1/C27H30N4O3/c28-18-21-7-5-8-23(15-21)24-17-27(34-29-24)31(14-6-13-30-11-3-1-2-4-12-30)19-22-9-10-25-26(16-22)33-20-32-25/h5,7-10,15-17H,1-4,6,11-14,19-20H2

InChI_3D 1S/C27H30N4O3/c28-18-21-7-5-8-23(15-21)24-17-27(34-29-24)31(14-6-13-30-11-3-1-2-4-12-30)19-22-9-10-25-26(16-22)33-20-32-25/h5,7-10,15-17H,1-4,6,11-14,19-20H2

AuxInfo 1/0/N:17,18,19,20,2,25,3,4,5,6,21,22,26,27,7,8,9,1,24,23,10,12,11,15,13,14,16,28,29,30,31,33,34,32/E:(1,2)(3,4)(11,12)/rA:64cCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;s2;;d5;;;;s1s3d7;d4s7;s5d8;s6;s8d13;s9s11;d9;;s17;s17;s18;s19;s20;;s12;;s25;s25;t1;d15;s21s22s26;s16s24s27;s16s29;s13s23;s14s23;s2;s3;s4;s5;s6;s7;s8;s9;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;/rC:-4.1397,10.0058,0;-1.5526,10.5711,0;-2.546,10.686,0;-1.156,9.6475,0;2.3255,8.1791,0;3.2001,8.6756,0;-2.7503,8.963,0;3.1737,6.6641,0;-.3813,7.6997,0;-3.1468,9.8866,0;-1.7528,8.8387,0;2.3123,7.1734,0;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;-5.1326,10.1251,0;-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;-1.2539,10.9721,0;-2.7432,11.1455,0;-.6593,9.59,0;1.895,8.4335,0;3.2066,9.1755,0;-3.0507,8.5633,0;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 CHEMBL107667_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107500-0000107749/CHEMBL107667_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107500-0000107749/CHEMBL107667_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107500-0000107749/CHEMBL107667_p0.sdf

Formula	C₂₇H₃₀N₄O₃
MW	458.56
InChIKey	YRLQVFCFBBQNNQ-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	64
Number_Heavy_Atoms	34
Number_Rings	5
Number_Bonds	68
Rotat_Bonds	8
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	7
HB_Donor	0
HB_Acceptor	2
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	7
Lipinski_Violations	1
XLogP3	0
XLogP	5.7
logP	5.15258
PSA	74.76
MR	134.564
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	36.20401
PM7_Total_Energy_ev	-5348.19034
PM7_Electronic_Energy_ev	-49591.44872
PM7_Dipole_Debye	5.5535
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.531
PM7_LUMO_Energy_ev	-0.8
PM7_COSMO_Area_square_ang	469.79
PM7_COSMO_Volue_cubic_ang	577.04
PM7_Electron_Affinity_ev	0.8
PM7_Ionization_Energy_ev	8.531
PM7_Energy_Gap_ev	7.731
PM7_Global_Hardness_ev	3.8655
PM7_Global_Softness_ev	0.2586987453110852
PM7_Chemical_Potential_ev	-4.6655
PM7_Electronigativity_ev	4.6655
PM7_Back_Donation_Energy_ev	-0.966375
PM7_Electrophilicity_ev	2.815533598499547
OPENEYE_Name	3-[5-[3-(azepan-1-yl)propyl-(1,3-benzodioxol-5-ylmethyl)amino]isoxazol-3-yl]benzonitrile
SMILES	C(#N)c1cccc(c1)c2cc(on2)N(Cc3ccc4c(c3)OCO4)CCCN5CCCCCC5
Canonical_SMILES	N#Cc1cccc(c1)c1noc(c1)N(Cc1ccc2c(c1)OCO2)CCCN1CCCCCC1
InChI	1/C27H30N4O3/c28-18-21-7-5-8-23(15-21)24-17-27(34-29-24)31(14-6-13-30-11-3-1-2-4-12-30)19-22-9-10-25-26(16-22)33-20-32-25/h5,7-10,15-17H,1-4,6,11-14,19-20H2
InChI_3D	1S/C27H30N4O3/c28-18-21-7-5-8-23(15-21)24-17-27(34-29-24)31(14-6-13-30-11-3-1-2-4-12-30)19-22-9-10-25-26(16-22)33-20-32-25/h5,7-10,15-17H,1-4,6,11-14,19-20H2
AuxInfo	1/0/N:17,18,19,20,2,25,3,4,5,6,21,22,26,27,7,8,9,1,24,23,10,12,11,15,13,14,16,28,29,30,31,33,34,32/E:(1,2)(3,4)(11,12)/rA:64cCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;s2;;d5;;;;s1s3d7;d4s7;s5d8;s6;s8d13;s9s11;d9;;s17;s17;s18;s19;s20;;s12;;s25;s25;t1;d15;s21s22s26;s16s24s27;s16s29;s13s23;s14s23;s2;s3;s4;s5;s6;s7;s8;s9;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;/rC:-4.1397,10.0058,0;-1.5526,10.5711,0;-2.546,10.686,0;-1.156,9.6475,0;2.3255,8.1791,0;3.2001,8.6756,0;-2.7503,8.963,0;3.1737,6.6641,0;-.3813,7.6997,0;-3.1468,9.8866,0;-1.7528,8.8387,0;2.3123,7.1734,0;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;-5.1326,10.1251,0;-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;-1.2539,10.9721,0;-2.7432,11.1455,0;-.6593,9.59,0;1.895,8.4335,0;3.2066,9.1755,0;-3.0507,8.5633,0;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	CHEMBL107667_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107500-0000107749/CHEMBL107667_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107500-0000107749/CHEMBL107667_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107500-0000107749/CHEMBL107667_p0.sdf