CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL107919_p0 (8473)

Formula C₂₈H₃₅N₃O₅

MW 493.6

InChIKey VUFIJMCVOSKJJY-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 71

Number_Heavy_Atoms 36

Number_Rings 5

Number_Bonds 75

Rotat_Bonds 10

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 8

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 8

Lipinski_Violations 1

XLogP3 0

XLogP 5.65

logP 5.2981

PSA 69.43

MR 142.833

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -72.2962

PM7_Total_Energy_ev -5943.01062

PM7_Electronic_Energy_ev -56869.66548

PM7_Dipole_Debye 6.45975

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.348

PM7_LUMO_Energy_ev -0.232

PM7_COSMO_Area_square_ang 499.94

PM7_COSMO_Volue_cubic_ang 611.66

PM7_Electron_Affinity_ev 0.232

PM7_Ionization_Energy_ev 8.348

PM7_Energy_Gap_ev 8.116

PM7_Global_Hardness_ev 4.058

PM7_Global_Softness_ev 0.2464268112370626

PM7_Chemical_Potential_ev -4.29

PM7_Electronigativity_ev 4.29

PM7_Back_Donation_Energy_ev -1.0145

PM7_Electrophilicity_ev 2.2676318383440117

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

SMILES c1cc2c(cc1CN(c3cc(no3)c4cc(cc(c4)OC)OC)CCCN5CCCCCC5)OCO2

Canonical_SMILES COc1cc(OC)cc(c1)c1noc(c1)N(Cc1ccc2c(c1)OCO2)CCCN1CCCCCC1

InChI 1/C28H35N3O5/c1-32-23-15-22(16-24(17-23)33-2)25-18-28(36-29-25)31(13-7-12-30-10-5-3-4-6-11-30)19-21-8-9-26-27(14-21)35-20-34-26/h8-9,14-18H,3-7,10-13,19-20H2,1-2H3

InChI_3D 1S/C28H35N3O5/c1-32-23-15-22(16-24(17-23)33-2)25-18-28(36-29-25)31(13-7-12-30-10-5-3-4-6-11-30)19-21-8-9-26-27(14-21)35-20-34-26/h8-9,14-18H,3-7,10-13,19-20H2,1-2H3

AuxInfo 1/0/N:23,24,16,17,18,19,26,1,2,20,21,27,28,5,3,4,6,7,25,22,9,8,12,13,14,10,11,15,29,30,31,35,36,33,34,32/E:(1,2)(3,4)(5,6)(10,11)(15,16)(23,24)(32,33)/rA:71cCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;;;d3s4;s1d5;s2;s5d10;s3d6;d4s6;s7s8;d7;;s16;s16;s17;s18;s19;;;;s9;;s26;s26;d14;s20s21s27;s15s25s28;s15s29;s10s22;s11s22;s12s23;s13s24;s1;s2;s3;s4;s5;s6;s7;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;/rC:-1.1412,8.2197,0;-2.0039,8.7365,0;2.373,9.5994,0;3.952,8.88,0;-2.0247,6.725,0;3.7856,10.607,0;1.5536,7.6771,0;2.9515,8.7836,0;-1.1516,7.2139,0;-2.8771,8.2376,0;-2.8875,7.2305,0;2.785,10.5106,0;4.3742,9.7922,0;2.5355,7.8742,0;1.4405,6.6835,0;;1.0058,-.0072,0;-.6197,.7929,0;1.6419,.7688,0;-.3849,1.7722,0;1.4246,1.748,0;-4.432,7.75,0;2.6164,12.2344,0;5.7842,10.7981,0;-.2915,6.7038,0;.5452,4.1939,0;.5335,3.1939,0;.5569,5.1938,0;3.0286,7.0024,0;.5218,2.194,0;.5687,6.1937,0;2.3483,6.2632,0;-3.8316,8.5585,0;-3.8484,6.9291,0;2.2031,11.3238,0;5.3696,9.8881,0;-.7049,8.4639,0;-1.9988,9.2365,0;1.8753,9.5514,0;4.2412,8.4721,0;-2.0295,6.225,0;3.9916,11.0626,0;1.1854,8.0153,0;.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;-4.8001,8.0884,0;-4.807,7.4193,0;3.0717,12.0278,0;2.1611,12.4411,0;2.823,12.6897,0;5.3292,11.0055,0;6.2392,10.5908,0;5.9915,11.2531,0;-.5465,6.2738,0;-.0364,7.1339,0;1.0452,4.188,0;.0453,4.1997,0;1.0335,3.1881,0;.0335,3.1998,0;1.0569,5.1879,0;.057,5.1997,0;

Duplicates CHEMBL107919_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107750-0000107999/CHEMBL107919_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107750-0000107999/CHEMBL107919_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107750-0000107999/CHEMBL107919_p0.sdf

Formula	C₂₈H₃₅N₃O₅
MW	493.6
InChIKey	VUFIJMCVOSKJJY-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	71
Number_Heavy_Atoms	36
Number_Rings	5
Number_Bonds	75
Rotat_Bonds	10
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	8
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	8
Lipinski_Violations	1
XLogP3	0
XLogP	5.65
logP	5.2981
PSA	69.43
MR	142.833
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-72.2962
PM7_Total_Energy_ev	-5943.01062
PM7_Electronic_Energy_ev	-56869.66548
PM7_Dipole_Debye	6.45975
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.348
PM7_LUMO_Energy_ev	-0.232
PM7_COSMO_Area_square_ang	499.94
PM7_COSMO_Volue_cubic_ang	611.66
PM7_Electron_Affinity_ev	0.232
PM7_Ionization_Energy_ev	8.348
PM7_Energy_Gap_ev	8.116
PM7_Global_Hardness_ev	4.058
PM7_Global_Softness_ev	0.2464268112370626
PM7_Chemical_Potential_ev	-4.29
PM7_Electronigativity_ev	4.29
PM7_Back_Donation_Energy_ev	-1.0145
PM7_Electrophilicity_ev	2.2676318383440117
OPENEYE_Name	~{N}-[3-(azepan-1-yl)propyl]-~{N}-(1,3-benzodioxol-5-ylmethyl)-3-(3,5-dimethoxyphenyl)isoxazol-5-amine
SMILES	c1cc2c(cc1CN(c3cc(no3)c4cc(cc(c4)OC)OC)CCCN5CCCCCC5)OCO2
Canonical_SMILES	COc1cc(OC)cc(c1)c1noc(c1)N(Cc1ccc2c(c1)OCO2)CCCN1CCCCCC1
InChI	1/C28H35N3O5/c1-32-23-15-22(16-24(17-23)33-2)25-18-28(36-29-25)31(13-7-12-30-10-5-3-4-6-11-30)19-21-8-9-26-27(14-21)35-20-34-26/h8-9,14-18H,3-7,10-13,19-20H2,1-2H3
InChI_3D	1S/C28H35N3O5/c1-32-23-15-22(16-24(17-23)33-2)25-18-28(36-29-25)31(13-7-12-30-10-5-3-4-6-11-30)19-21-8-9-26-27(14-21)35-20-34-26/h8-9,14-18H,3-7,10-13,19-20H2,1-2H3
AuxInfo	1/0/N:23,24,16,17,18,19,26,1,2,20,21,27,28,5,3,4,6,7,25,22,9,8,12,13,14,10,11,15,29,30,31,35,36,33,34,32/E:(1,2)(3,4)(5,6)(10,11)(15,16)(23,24)(32,33)/rA:71cCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;;;d3s4;s1d5;s2;s5d10;s3d6;d4s6;s7s8;d7;;s16;s16;s17;s18;s19;;;;s9;;s26;s26;d14;s20s21s27;s15s25s28;s15s29;s10s22;s11s22;s12s23;s13s24;s1;s2;s3;s4;s5;s6;s7;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;/rC:-1.1412,8.2197,0;-2.0039,8.7365,0;2.373,9.5994,0;3.952,8.88,0;-2.0247,6.725,0;3.7856,10.607,0;1.5536,7.6771,0;2.9515,8.7836,0;-1.1516,7.2139,0;-2.8771,8.2376,0;-2.8875,7.2305,0;2.785,10.5106,0;4.3742,9.7922,0;2.5355,7.8742,0;1.4405,6.6835,0;;1.0058,-.0072,0;-.6197,.7929,0;1.6419,.7688,0;-.3849,1.7722,0;1.4246,1.748,0;-4.432,7.75,0;2.6164,12.2344,0;5.7842,10.7981,0;-.2915,6.7038,0;.5452,4.1939,0;.5335,3.1939,0;.5569,5.1938,0;3.0286,7.0024,0;.5218,2.194,0;.5687,6.1937,0;2.3483,6.2632,0;-3.8316,8.5585,0;-3.8484,6.9291,0;2.2031,11.3238,0;5.3696,9.8881,0;-.7049,8.4639,0;-1.9988,9.2365,0;1.8753,9.5514,0;4.2412,8.4721,0;-2.0295,6.225,0;3.9916,11.0626,0;1.1854,8.0153,0;.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;-4.8001,8.0884,0;-4.807,7.4193,0;3.0717,12.0278,0;2.1611,12.4411,0;2.823,12.6897,0;5.3292,11.0055,0;6.2392,10.5908,0;5.9915,11.2531,0;-.5465,6.2738,0;-.0364,7.1339,0;1.0452,4.188,0;.0453,4.1997,0;1.0335,3.1881,0;.0335,3.1998,0;1.0569,5.1879,0;.057,5.1997,0;
Duplicates	CHEMBL107919_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107750-0000107999/CHEMBL107919_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107750-0000107999/CHEMBL107919_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107750-0000107999/CHEMBL107919_p0.sdf