CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL107919_p7 (8474)

Formula C₂₈H₃₆N₃O₅

MW 494.61

InChIKey VUFIJMCVOSKJJY-MRQFAYFXNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 72

Number_Heavy_Atoms 36

Number_Rings 5

Number_Bonds 76

Rotat_Bonds 10

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 8

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 8

Lipinski_Violations 1

XLogP3 0

XLogP 5.65

logP 5.5123

PSA 70.63

MR 143.796

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 65.44244

PM7_Total_Energy_ev -5950.39856

PM7_Electronic_Energy_ev -56754.6357

PM7_Dipole_Debye 21.72193

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.627

PM7_LUMO_Energy_ev -3.679

PM7_COSMO_Area_square_ang 517.24

PM7_COSMO_Volue_cubic_ang 612.94

PM7_Electron_Affinity_ev 3.679

PM7_Ionization_Energy_ev 10.627

PM7_Energy_Gap_ev 6.948

PM7_Global_Hardness_ev 3.474

PM7_Global_Softness_ev 0.28785261945883706

PM7_Chemical_Potential_ev -7.153

PM7_Electronigativity_ev 7.153

PM7_Back_Donation_Energy_ev -0.8685

PM7_Electrophilicity_ev 7.364048503166379

OPENEYE_Name ~{N}-[3-(azepan-1-ium-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)CCC[NH+]5CCCCCC5)OCO2

Canonical_SMILES COc1cc(OC)cc(c1)c1noc(c1)N(Cc1ccc2c(c1)OCO2)CCC[NH+]1CCCCCC1

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/p+1/fC28H36N3O5/h30H/q+1

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/p+1

AuxInfo 1/1/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)/F:m/E:m/rA:72cCCCCCCCCCCCCCCCCCCCCCCCCCCCCNN+NOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s30;/rC:-2.2568,8.5913,0;-1.8821,9.5245,0;-6.7087,6.0408,0;-5.8904,7.5708,0;-.6495,7.9348,0;-7.6245,7.5145,0;-4.0754,6.5298,0;-5.8578,6.5662,0;-1.6405,7.7964,0;-.8849,9.655,0;-.2678,8.8591,0;-7.5919,6.5099,0;-6.7739,8.0501,0;-4.9767,6.0932,0;-3.3846,5.8068,0;;1.0058,-.0072,0;-.6197,.7929,0;1.6419,.7688,0;-.3849,1.7722,0;1.4246,1.748,0;.6484,10.2066,0;-8.4066,4.9814,0;-7.6881,9.5212,0;-2.0173,6.8701,0;-1.1663,4.3649,0;-.5524,3.5755,0;-1.7801,5.1543,0;-4.8424,5.1007,0;.5218,2.194,0;-2.394,5.9437,0;-3.8536,4.9232,0;-.3185,10.4876,0;.6799,9.2,0;-8.4405,5.9808,0;-6.8063,9.0496,0;-2.752,8.5221,0;-2.1885,9.9196,0;-6.6925,5.541,0;-5.4649,7.8335,0;-.3433,7.5395,0;-8.0661,7.7491,0;-3.9866,7.0219,0;.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;.7371,10.6987,0;1.1471,10.1699,0;-7.9068,4.9983,0;-8.9063,4.9644,0;-8.3896,4.4817,0;-7.924,9.0803,0;-7.4523,9.9621,0;-8.129,9.7571,0;-1.5541,6.6817,0;-2.4804,7.0584,0;-1.561,4.058,0;-.7716,4.6718,0;-.1577,3.8824,0;-.9472,3.2686,0;-2.1749,4.8474,0;-1.3854,5.4613,0;.8379,2.5814,0;

Duplicates CHEMBL107919_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107750-0000107999/CHEMBL107919_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107750-0000107999/CHEMBL107919_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107750-0000107999/CHEMBL107919_p7.sdf

Formula	C₂₈H₃₆N₃O₅
MW	494.61
InChIKey	VUFIJMCVOSKJJY-MRQFAYFXNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	72
Number_Heavy_Atoms	36
Number_Rings	5
Number_Bonds	76
Rotat_Bonds	10
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	8
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	8
Lipinski_Violations	1
XLogP3	0
XLogP	5.65
logP	5.5123
PSA	70.63
MR	143.796
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	65.44244
PM7_Total_Energy_ev	-5950.39856
PM7_Electronic_Energy_ev	-56754.6357
PM7_Dipole_Debye	21.72193
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.627
PM7_LUMO_Energy_ev	-3.679
PM7_COSMO_Area_square_ang	517.24
PM7_COSMO_Volue_cubic_ang	612.94
PM7_Electron_Affinity_ev	3.679
PM7_Ionization_Energy_ev	10.627
PM7_Energy_Gap_ev	6.948
PM7_Global_Hardness_ev	3.474
PM7_Global_Softness_ev	0.28785261945883706
PM7_Chemical_Potential_ev	-7.153
PM7_Electronigativity_ev	7.153
PM7_Back_Donation_Energy_ev	-0.8685
PM7_Electrophilicity_ev	7.364048503166379
OPENEYE_Name	~{N}-[3-(azepan-1-ium-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)CCC[NH+]5CCCCCC5)OCO2
Canonical_SMILES	COc1cc(OC)cc(c1)c1noc(c1)N(Cc1ccc2c(c1)OCO2)CCC[NH+]1CCCCCC1
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/p+1/fC28H36N3O5/h30H/q+1
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/p+1
AuxInfo	1/1/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)/F:m/E:m/rA:72cCCCCCCCCCCCCCCCCCCCCCCCCCCCCNN+NOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s30;/rC:-2.2568,8.5913,0;-1.8821,9.5245,0;-6.7087,6.0408,0;-5.8904,7.5708,0;-.6495,7.9348,0;-7.6245,7.5145,0;-4.0754,6.5298,0;-5.8578,6.5662,0;-1.6405,7.7964,0;-.8849,9.655,0;-.2678,8.8591,0;-7.5919,6.5099,0;-6.7739,8.0501,0;-4.9767,6.0932,0;-3.3846,5.8068,0;;1.0058,-.0072,0;-.6197,.7929,0;1.6419,.7688,0;-.3849,1.7722,0;1.4246,1.748,0;.6484,10.2066,0;-8.4066,4.9814,0;-7.6881,9.5212,0;-2.0173,6.8701,0;-1.1663,4.3649,0;-.5524,3.5755,0;-1.7801,5.1543,0;-4.8424,5.1007,0;.5218,2.194,0;-2.394,5.9437,0;-3.8536,4.9232,0;-.3185,10.4876,0;.6799,9.2,0;-8.4405,5.9808,0;-6.8063,9.0496,0;-2.752,8.5221,0;-2.1885,9.9196,0;-6.6925,5.541,0;-5.4649,7.8335,0;-.3433,7.5395,0;-8.0661,7.7491,0;-3.9866,7.0219,0;.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;.7371,10.6987,0;1.1471,10.1699,0;-7.9068,4.9983,0;-8.9063,4.9644,0;-8.3896,4.4817,0;-7.924,9.0803,0;-7.4523,9.9621,0;-8.129,9.7571,0;-1.5541,6.6817,0;-2.4804,7.0584,0;-1.561,4.058,0;-.7716,4.6718,0;-.1577,3.8824,0;-.9472,3.2686,0;-2.1749,4.8474,0;-1.3854,5.4613,0;.8379,2.5814,0;
Duplicates	CHEMBL107919_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107750-0000107999/CHEMBL107919_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107750-0000107999/CHEMBL107919_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107750-0000107999/CHEMBL107919_p7.sdf