CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5188251_p7 (2530216)

Formula C₃₁H₃₄N₃O₅

MW 528.63

InChIKey FKTJSFFERIFPKH-IYHAOLEANA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 73

Number_Heavy_Atoms 39

Number_Rings 5

Number_Bonds 77

Rotat_Bonds 11

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 8

HB_Donor 4

HB_Acceptor 4

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 8

Lipinski_Violations 1

XLogP3 0

XLogP 4.04

logP 5.7741

PSA 109.26

MR 155.372

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 46.45122

PM7_Total_Energy_ev -6293.60519

PM7_Electronic_Energy_ev -63944.84444

PM7_Dipole_Debye 13.11552

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.151

PM7_LUMO_Energy_ev -3.851

PM7_COSMO_Area_square_ang 504.56

PM7_COSMO_Volue_cubic_ang 656.67

PM7_Electron_Affinity_ev 3.851

PM7_Ionization_Energy_ev 11.151

PM7_Energy_Gap_ev 7.3

PM7_Global_Hardness_ev 3.65

PM7_Global_Softness_ev 0.273972602739726

PM7_Chemical_Potential_ev -7.501

PM7_Electronigativity_ev 7.501

PM7_Back_Donation_Energy_ev -0.9125

PM7_Electrophilicity_ev 7.707534383561644

OPENEYE_Name ~{N}-ethyl-5-[5-(4-ethylphenyl)-2,4-dihydroxy-phenyl]-4-[4-(morpholin-4-ium-4-ylmethyl)phenyl]isoxazole-3-carboxamide

SMILES c1cc(ccc1c2cc(c(cc2O)O)c3c(c(no3)C(=O)NCC)c4ccc(cc4)C[NH+]5CCOCC5)CC

Canonical_SMILES CCNC(=O)c1noc(c1c1ccc(cc1)C[NH+]1CCOCC1)c1cc(c2ccc(cc2)CC)c(cc1O)O

InChI 1/C31H33N3O5/c1-3-20-5-9-22(10-6-20)24-17-25(27(36)18-26(24)35)30-28(29(33-39-30)31(37)32-4-2)23-11-7-21(8-12-23)19-34-13-15-38-16-14-34/h5-12,17-18,35-36H,3-4,13-16,19H2,1-2H3,(H,32,37)/p+1/fC31H34N3O5/h32,34H/q+1

InChI_3D 1S/C31H33N3O5/c1-3-20-5-9-22(10-6-20)24-17-25(27(36)18-26(24)35)30-28(29(33-39-30)31(37)32-4-2)23-11-7-21(8-12-23)19-34-13-15-38-16-14-34/h5-12,17-18,35-36H,3-4,13-16,19H2,1-2H3,(H,32,37)/p+1

AuxInfo 1/1/N:27,28,29,31,5,6,7,8,1,2,3,4,23,24,25,26,9,10,30,16,17,11,12,13,14,18,19,15,21,20,22,34,32,33,38,39,35,37,36/E:(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)/F:m/E:m/rA:73nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNN+NOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;d1;s2;d3;s4;;;s1d2;s3d4;d9s11;s9;s12;s5d6;s7d8;d10s13;s10d14;s14d15;s15;s21;;;s23;s24;;;s16s27;s17;s28;d21;s23s24s30;s22s31;d22;s20s32;s25s26;s18;s19;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s27;s28;s28;s28;s29;s29;s30;s30;s31;s31;s34;s38;s39;s33;/rC:6.6004,.1024,0;5.0715,-.7178,0;2.9394,-4.3227,0;4.2696,-3.2087,0;6.1252,.9882,0;4.5963,.168,0;2.294,-3.552,0;3.6242,-2.4381,0;6.0146,-2.4758,0;8.0187,-2.5413,0;6.0711,-.7461,0;3.9239,-4.1471,0;6.5439,-1.6273,0;6.4898,-3.3615,0;4.5659,-4.9138,0;5.1207,1.0255,0;2.6331,-2.6058,0;7.5435,-1.6555,0;7.4943,-3.3988,0;5.5636,-4.8463,0;4.324,-5.8856,0;2.7009,-6.5398,0;;1.735,0,0;0,1.0052,0;1.735,1.0052,0;4.1753,2.7879,0;4.1358,-8.7626,0;4.648,1.9067,0;1.9911,-1.8392,0;3.3483,-8.1463,0;5.1723,-6.4181,0;.8675,-.4975,0;2.5608,-7.5299,0;1.9134,-5.9235,0;5.9419,-5.7724,0;.8675,1.5129,0;8.0691,-.8048,0;7.967,-4.28,0;7.1001,.0861,0;4.8087,-1.1431,0;2.7686,-4.7926,0;4.7622,-3.1231,0;6.3898,1.4125,0;4.0965,.1821,0;1.8018,-3.6398,0;3.797,-1.9689,0;5.5149,-2.4594,0;8.5185,-2.5555,0;-.1701,-.4702,0;-.4925,.0863,0;2.2275,.0863,0;1.9051,-.4702,0;-.4922,.9174,0;-.1729,1.4744,0;1.9079,1.4744,0;2.2272,.9174,0;4.6159,3.0243,0;3.7347,2.5515,0;3.9389,3.2285,0;3.8276,-9.1564,0;4.444,-8.3689,0;4.5295,-9.0708,0;5.0886,2.1431,0;4.2074,1.6703,0;1.6077,-2.1602,0;2.3744,-1.5181,0;3.6565,-7.7525,0;3.0401,-8.54,0;2.0971,-7.7169,0;8.5688,-.8196,0;7.7036,-4.705,0;.5465,-.8808,0;

Duplicates CHEMBL5188251_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188250-0005188499/CHEMBL5188251_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188250-0005188499/CHEMBL5188251_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188250-0005188499/CHEMBL5188251_p7.sdf

Formula	C₃₁H₃₄N₃O₅
MW	528.63
InChIKey	FKTJSFFERIFPKH-IYHAOLEANA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	73
Number_Heavy_Atoms	39
Number_Rings	5
Number_Bonds	77
Rotat_Bonds	11
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	8
HB_Donor	4
HB_Acceptor	4
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	8
Lipinski_Violations	1
XLogP3	0
XLogP	4.04
logP	5.7741
PSA	109.26
MR	155.372
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	46.45122
PM7_Total_Energy_ev	-6293.60519
PM7_Electronic_Energy_ev	-63944.84444
PM7_Dipole_Debye	13.11552
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.151
PM7_LUMO_Energy_ev	-3.851
PM7_COSMO_Area_square_ang	504.56
PM7_COSMO_Volue_cubic_ang	656.67
PM7_Electron_Affinity_ev	3.851
PM7_Ionization_Energy_ev	11.151
PM7_Energy_Gap_ev	7.3
PM7_Global_Hardness_ev	3.65
PM7_Global_Softness_ev	0.273972602739726
PM7_Chemical_Potential_ev	-7.501
PM7_Electronigativity_ev	7.501
PM7_Back_Donation_Energy_ev	-0.9125
PM7_Electrophilicity_ev	7.707534383561644
OPENEYE_Name	~{N}-ethyl-5-[5-(4-ethylphenyl)-2,4-dihydroxy-phenyl]-4-[4-(morpholin-4-ium-4-ylmethyl)phenyl]isoxazole-3-carboxamide
SMILES	c1cc(ccc1c2cc(c(cc2O)O)c3c(c(no3)C(=O)NCC)c4ccc(cc4)C[NH+]5CCOCC5)CC
Canonical_SMILES	CCNC(=O)c1noc(c1c1ccc(cc1)C[NH+]1CCOCC1)c1cc(c2ccc(cc2)CC)c(cc1O)O
InChI	1/C31H33N3O5/c1-3-20-5-9-22(10-6-20)24-17-25(27(36)18-26(24)35)30-28(29(33-39-30)31(37)32-4-2)23-11-7-21(8-12-23)19-34-13-15-38-16-14-34/h5-12,17-18,35-36H,3-4,13-16,19H2,1-2H3,(H,32,37)/p+1/fC31H34N3O5/h32,34H/q+1
InChI_3D	1S/C31H33N3O5/c1-3-20-5-9-22(10-6-20)24-17-25(27(36)18-26(24)35)30-28(29(33-39-30)31(37)32-4-2)23-11-7-21(8-12-23)19-34-13-15-38-16-14-34/h5-12,17-18,35-36H,3-4,13-16,19H2,1-2H3,(H,32,37)/p+1
AuxInfo	1/1/N:27,28,29,31,5,6,7,8,1,2,3,4,23,24,25,26,9,10,30,16,17,11,12,13,14,18,19,15,21,20,22,34,32,33,38,39,35,37,36/E:(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)/F:m/E:m/rA:73nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNN+NOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;d1;s2;d3;s4;;;s1d2;s3d4;d9s11;s9;s12;s5d6;s7d8;d10s13;s10d14;s14d15;s15;s21;;;s23;s24;;;s16s27;s17;s28;d21;s23s24s30;s22s31;d22;s20s32;s25s26;s18;s19;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s27;s28;s28;s28;s29;s29;s30;s30;s31;s31;s34;s38;s39;s33;/rC:6.6004,.1024,0;5.0715,-.7178,0;2.9394,-4.3227,0;4.2696,-3.2087,0;6.1252,.9882,0;4.5963,.168,0;2.294,-3.552,0;3.6242,-2.4381,0;6.0146,-2.4758,0;8.0187,-2.5413,0;6.0711,-.7461,0;3.9239,-4.1471,0;6.5439,-1.6273,0;6.4898,-3.3615,0;4.5659,-4.9138,0;5.1207,1.0255,0;2.6331,-2.6058,0;7.5435,-1.6555,0;7.4943,-3.3988,0;5.5636,-4.8463,0;4.324,-5.8856,0;2.7009,-6.5398,0;;1.735,0,0;0,1.0052,0;1.735,1.0052,0;4.1753,2.7879,0;4.1358,-8.7626,0;4.648,1.9067,0;1.9911,-1.8392,0;3.3483,-8.1463,0;5.1723,-6.4181,0;.8675,-.4975,0;2.5608,-7.5299,0;1.9134,-5.9235,0;5.9419,-5.7724,0;.8675,1.5129,0;8.0691,-.8048,0;7.967,-4.28,0;7.1001,.0861,0;4.8087,-1.1431,0;2.7686,-4.7926,0;4.7622,-3.1231,0;6.3898,1.4125,0;4.0965,.1821,0;1.8018,-3.6398,0;3.797,-1.9689,0;5.5149,-2.4594,0;8.5185,-2.5555,0;-.1701,-.4702,0;-.4925,.0863,0;2.2275,.0863,0;1.9051,-.4702,0;-.4922,.9174,0;-.1729,1.4744,0;1.9079,1.4744,0;2.2272,.9174,0;4.6159,3.0243,0;3.7347,2.5515,0;3.9389,3.2285,0;3.8276,-9.1564,0;4.444,-8.3689,0;4.5295,-9.0708,0;5.0886,2.1431,0;4.2074,1.6703,0;1.6077,-2.1602,0;2.3744,-1.5181,0;3.6565,-7.7525,0;3.0401,-8.54,0;2.0971,-7.7169,0;8.5688,-.8196,0;7.7036,-4.705,0;.5465,-.8808,0;
Duplicates	CHEMBL5188251_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188250-0005188499/CHEMBL5188251_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188250-0005188499/CHEMBL5188251_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188250-0005188499/CHEMBL5188251_p7.sdf