CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL111101_p0 (12051)

Formula C₂₇H₃₃N₃O₃

MW 447.58

InChIKey IYBHMYBSVXWMHT-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 66

Number_Heavy_Atoms 33

Number_Rings 5

Number_Bonds 70

Rotat_Bonds 8

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 6

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 6

Lipinski_Violations 1

XLogP3 0

XLogP 6.23

logP 5.5893

PSA 50.97

MR 134.815

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -2.8157

PM7_Total_Energy_ev -5203.28024

PM7_Electronic_Energy_ev -49045.89545

PM7_Dipole_Debye 6.0316

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.339

PM7_LUMO_Energy_ev -0.218

PM7_COSMO_Area_square_ang 464.64

PM7_COSMO_Volue_cubic_ang 567.66

PM7_Electron_Affinity_ev 0.218

PM7_Ionization_Energy_ev 8.339

PM7_Energy_Gap_ev 8.121

PM7_Global_Hardness_ev 4.0605

PM7_Global_Softness_ev 0.24627508927471986

PM7_Chemical_Potential_ev -4.2785

PM7_Electronigativity_ev 4.2785

PM7_Back_Donation_Energy_ev -1.015125

PM7_Electrophilicity_ev 2.254101988671346

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

SMILES c1ccc(c(c1)c2cc(on2)N(Cc3ccc4c(c3)OCO4)CCCN5CCCCCC5)C

Canonical_SMILES Cc1ccccc1c1noc(c1)N(Cc1ccc2c(c1)OCO2)CCCN1CCCCCC1

InChI 1/C27H33N3O3/c1-21-9-4-5-10-23(21)24-18-27(33-28-24)30(16-8-15-29-13-6-2-3-7-14-29)19-22-11-12-25-26(17-22)32-20-31-25/h4-5,9-12,17-18H,2-3,6-8,13-16,19-20H2,1H3

InChI_3D 1S/C27H33N3O3/c1-21-9-4-5-10-23(21)24-18-27(33-28-24)30(16-8-15-29-13-6-2-3-7-14-29)19-22-11-12-25-26(17-22)32-20-31-25/h4-5,9-12,17-18H,2-3,6-8,13-16,19-20H2,1H3

AuxInfo 1/0/N:23,16,17,2,1,18,19,25,4,3,5,6,20,21,26,27,7,8,24,22,11,10,9,14,12,13,15,28,29,30,32,33,31/E:(2,3)(6,7)(13,14)/rA:66cCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;d5;;;d3;s5d7;d4s9;s6;s7d12;s8s9;d8;;s16;s16;s17;s18;s19;;s11;s10;;s25;s25;d14;s20s21s26;s15s24s27;s15s28;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;s23;s24;s24;s25;s25;s26;s26;s27;s27;/rC:-3.146,9.873,0;-2.5521,10.6777,0;-2.7514,8.9541,0;-1.5536,10.5622,0;2.3255,8.1791,0;3.2001,8.6756,0;3.1737,6.6641,0;-.3813,7.6997,0;-1.7528,8.8387,0;2.3123,7.1734,0;-1.1489,9.6421,0;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;-.1555,9.5273,0;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;-3.6427,9.9305,0;-2.7514,11.1362,0;-3.05,8.5531,0;-1.2567,10.9645,0;1.895,8.4335,0;3.2066,9.1755,0;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;-.0981,10.024,0;-.2129,9.0306,0;.3412,9.4699,0;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 CHEMBL111101_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111000-0000111249/CHEMBL111101_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111000-0000111249/CHEMBL111101_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111000-0000111249/CHEMBL111101_p0.sdf

Formula	C₂₇H₃₃N₃O₃
MW	447.58
InChIKey	IYBHMYBSVXWMHT-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	66
Number_Heavy_Atoms	33
Number_Rings	5
Number_Bonds	70
Rotat_Bonds	8
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	6
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	6
Lipinski_Violations	1
XLogP3	0
XLogP	6.23
logP	5.5893
PSA	50.97
MR	134.815
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-2.8157
PM7_Total_Energy_ev	-5203.28024
PM7_Electronic_Energy_ev	-49045.89545
PM7_Dipole_Debye	6.0316
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.339
PM7_LUMO_Energy_ev	-0.218
PM7_COSMO_Area_square_ang	464.64
PM7_COSMO_Volue_cubic_ang	567.66
PM7_Electron_Affinity_ev	0.218
PM7_Ionization_Energy_ev	8.339
PM7_Energy_Gap_ev	8.121
PM7_Global_Hardness_ev	4.0605
PM7_Global_Softness_ev	0.24627508927471986
PM7_Chemical_Potential_ev	-4.2785
PM7_Electronigativity_ev	4.2785
PM7_Back_Donation_Energy_ev	-1.015125
PM7_Electrophilicity_ev	2.254101988671346
OPENEYE_Name	~{N}-[3-(azepan-1-yl)propyl]-~{N}-(1,3-benzodioxol-5-ylmethyl)-3-(o-tolyl)isoxazol-5-amine
SMILES	c1ccc(c(c1)c2cc(on2)N(Cc3ccc4c(c3)OCO4)CCCN5CCCCCC5)C
Canonical_SMILES	Cc1ccccc1c1noc(c1)N(Cc1ccc2c(c1)OCO2)CCCN1CCCCCC1
InChI	1/C27H33N3O3/c1-21-9-4-5-10-23(21)24-18-27(33-28-24)30(16-8-15-29-13-6-2-3-7-14-29)19-22-11-12-25-26(17-22)32-20-31-25/h4-5,9-12,17-18H,2-3,6-8,13-16,19-20H2,1H3
InChI_3D	1S/C27H33N3O3/c1-21-9-4-5-10-23(21)24-18-27(33-28-24)30(16-8-15-29-13-6-2-3-7-14-29)19-22-11-12-25-26(17-22)32-20-31-25/h4-5,9-12,17-18H,2-3,6-8,13-16,19-20H2,1H3
AuxInfo	1/0/N:23,16,17,2,1,18,19,25,4,3,5,6,20,21,26,27,7,8,24,22,11,10,9,14,12,13,15,28,29,30,32,33,31/E:(2,3)(6,7)(13,14)/rA:66cCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;d5;;;d3;s5d7;d4s9;s6;s7d12;s8s9;d8;;s16;s16;s17;s18;s19;;s11;s10;;s25;s25;d14;s20s21s26;s15s24s27;s15s28;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;s23;s24;s24;s25;s25;s26;s26;s27;s27;/rC:-3.146,9.873,0;-2.5521,10.6777,0;-2.7514,8.9541,0;-1.5536,10.5622,0;2.3255,8.1791,0;3.2001,8.6756,0;3.1737,6.6641,0;-.3813,7.6997,0;-1.7528,8.8387,0;2.3123,7.1734,0;-1.1489,9.6421,0;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;-.1555,9.5273,0;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;-3.6427,9.9305,0;-2.7514,11.1362,0;-3.05,8.5531,0;-1.2567,10.9645,0;1.895,8.4335,0;3.2066,9.1755,0;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;-.0981,10.024,0;-.2129,9.0306,0;.3412,9.4699,0;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	CHEMBL111101_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111000-0000111249/CHEMBL111101_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111000-0000111249/CHEMBL111101_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111000-0000111249/CHEMBL111101_p0.sdf