CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5191352_p7 (2533668)

Formula C₃₁H₃₄N₃O₅

MW 528.63

InChIKey XAMUKOMSPIUFIL-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 46.63184

PM7_Total_Energy_ev -6293.53645

PM7_Electronic_Energy_ev -64641.64506

PM7_Dipole_Debye 13.22403

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.329

PM7_LUMO_Energy_ev -3.837

PM7_COSMO_Area_square_ang 498.43

PM7_COSMO_Volue_cubic_ang 651.74

PM7_Electron_Affinity_ev 3.837

PM7_Ionization_Energy_ev 11.329

PM7_Energy_Gap_ev 7.492

PM7_Global_Hardness_ev 3.746

PM7_Global_Softness_ev 0.2669514148424987

PM7_Chemical_Potential_ev -7.583

PM7_Electronigativity_ev 7.583

PM7_Back_Donation_Energy_ev -0.9365

PM7_Electrophilicity_ev 7.675105312333155

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

SMILES c1ccc(c(c1)c2cc(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(c(cc1O)O)c1ccccc1CC

InChI 1/C31H33N3O5/c1-3-21-7-5-6-8-23(21)24-17-25(27(36)18-26(24)35)30-28(29(33-39-30)31(37)32-4-2)22-11-9-20(10-12-22)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/c1-3-21-7-5-6-8-23(21)24-17-25(27(36)18-26(24)35)30-28(29(33-39-30)31(37)32-4-2)22-11-9-20(10-12-22)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:27,28,29,31,2,1,6,3,7,8,4,5,23,24,25,26,9,10,30,16,17,11,12,13,14,18,19,15,21,20,22,34,32,33,38,39,35,37,36/E:(9,10)(11,12)(13,14)(15,16)/F:m/E:m/rA:73nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNN+NOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;s2;d4;s5;;;s4d5;d3;d9s12;s9;s11;s7d8;d6s12;d10s13;s10d14;s14d15;s15;s21;;;s23;s24;;;s17s27;s16;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:11.3884,-3.0108,0;11.8611,-3.8921,0;10.3891,-2.9738,0;2.9394,-4.3227,0;4.2696,-3.2087,0;11.3291,-4.7449,0;2.294,-3.552,0;3.6242,-2.4381,0;7.5789,-4.6102,0;6.6388,-2.8391,0;3.9239,-4.1471,0;9.857,-3.8266,0;8.1083,-3.7617,0;6.5744,-4.5729,0;5.0475,-5.4888,0;2.6331,-2.6058,0;10.3244,-4.7165,0;7.6433,-2.8764,0;6.0992,-3.6871,0;6.0451,-5.4213,0;4.8055,-6.4606,0;3.1824,-7.1148,0;;1.735,0,0;0,1.0052,0;1.735,1.0052,0;9.2658,-6.4134,0;4.6173,-9.3376,0;9.7951,-5.565,0;1.9911,-1.8392,0;3.8298,-8.7213,0;5.6538,-6.9931,0;.8675,-.4975,0;3.0424,-8.1049,0;2.3949,-6.4985,0;6.4234,-6.3474,0;.8675,1.5129,0;8.1763,-2.0302,0;5.0999,-3.65,0;11.6531,-2.5866,0;12.3609,-3.9084,0;10.1546,-2.5321,0;2.7686,-4.7926,0;4.7622,-3.1231,0;11.5655,-5.1855,0;1.8018,-3.6398,0;3.797,-1.9689,0;7.8133,-5.0518,0;6.4063,-2.3964,0;-.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;9.69,-6.6781,0;8.8416,-6.1488,0;9.0012,-6.8376,0;4.3092,-9.7314,0;4.9255,-8.9439,0;5.0111,-9.6458,0;10.2193,-5.8296,0;9.3709,-5.3003,0;1.6077,-2.1602,0;2.3744,-1.5181,0;4.138,-8.3275,0;3.5217,-9.115,0;2.5786,-8.2919,0;7.9432,-1.5879,0;4.834,-4.0735,0;.5465,-.8808,0;

Duplicates CHEMBL5191352_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191250-0005191499/CHEMBL5191352_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191250-0005191499/CHEMBL5191352_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191250-0005191499/CHEMBL5191352_p7.sdf

Formula	C₃₁H₃₄N₃O₅
MW	528.63
InChIKey	XAMUKOMSPIUFIL-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	46.63184
PM7_Total_Energy_ev	-6293.53645
PM7_Electronic_Energy_ev	-64641.64506
PM7_Dipole_Debye	13.22403
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.329
PM7_LUMO_Energy_ev	-3.837
PM7_COSMO_Area_square_ang	498.43
PM7_COSMO_Volue_cubic_ang	651.74
PM7_Electron_Affinity_ev	3.837
PM7_Ionization_Energy_ev	11.329
PM7_Energy_Gap_ev	7.492
PM7_Global_Hardness_ev	3.746
PM7_Global_Softness_ev	0.2669514148424987
PM7_Chemical_Potential_ev	-7.583
PM7_Electronigativity_ev	7.583
PM7_Back_Donation_Energy_ev	-0.9365
PM7_Electrophilicity_ev	7.675105312333155
OPENEYE_Name	~{N}-ethyl-5-[5-(2-ethylphenyl)-2,4-dihydroxy-phenyl]-4-[4-(morpholin-4-ium-4-ylmethyl)phenyl]isoxazole-3-carboxamide
SMILES	c1ccc(c(c1)c2cc(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(c(cc1O)O)c1ccccc1CC
InChI	1/C31H33N3O5/c1-3-21-7-5-6-8-23(21)24-17-25(27(36)18-26(24)35)30-28(29(33-39-30)31(37)32-4-2)22-11-9-20(10-12-22)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/c1-3-21-7-5-6-8-23(21)24-17-25(27(36)18-26(24)35)30-28(29(33-39-30)31(37)32-4-2)22-11-9-20(10-12-22)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:27,28,29,31,2,1,6,3,7,8,4,5,23,24,25,26,9,10,30,16,17,11,12,13,14,18,19,15,21,20,22,34,32,33,38,39,35,37,36/E:(9,10)(11,12)(13,14)(15,16)/F:m/E:m/rA:73nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNN+NOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;s2;d4;s5;;;s4d5;d3;d9s12;s9;s11;s7d8;d6s12;d10s13;s10d14;s14d15;s15;s21;;;s23;s24;;;s17s27;s16;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:11.3884,-3.0108,0;11.8611,-3.8921,0;10.3891,-2.9738,0;2.9394,-4.3227,0;4.2696,-3.2087,0;11.3291,-4.7449,0;2.294,-3.552,0;3.6242,-2.4381,0;7.5789,-4.6102,0;6.6388,-2.8391,0;3.9239,-4.1471,0;9.857,-3.8266,0;8.1083,-3.7617,0;6.5744,-4.5729,0;5.0475,-5.4888,0;2.6331,-2.6058,0;10.3244,-4.7165,0;7.6433,-2.8764,0;6.0992,-3.6871,0;6.0451,-5.4213,0;4.8055,-6.4606,0;3.1824,-7.1148,0;;1.735,0,0;0,1.0052,0;1.735,1.0052,0;9.2658,-6.4134,0;4.6173,-9.3376,0;9.7951,-5.565,0;1.9911,-1.8392,0;3.8298,-8.7213,0;5.6538,-6.9931,0;.8675,-.4975,0;3.0424,-8.1049,0;2.3949,-6.4985,0;6.4234,-6.3474,0;.8675,1.5129,0;8.1763,-2.0302,0;5.0999,-3.65,0;11.6531,-2.5866,0;12.3609,-3.9084,0;10.1546,-2.5321,0;2.7686,-4.7926,0;4.7622,-3.1231,0;11.5655,-5.1855,0;1.8018,-3.6398,0;3.797,-1.9689,0;7.8133,-5.0518,0;6.4063,-2.3964,0;-.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;9.69,-6.6781,0;8.8416,-6.1488,0;9.0012,-6.8376,0;4.3092,-9.7314,0;4.9255,-8.9439,0;5.0111,-9.6458,0;10.2193,-5.8296,0;9.3709,-5.3003,0;1.6077,-2.1602,0;2.3744,-1.5181,0;4.138,-8.3275,0;3.5217,-9.115,0;2.5786,-8.2919,0;7.9432,-1.5879,0;4.834,-4.0735,0;.5465,-.8808,0;
Duplicates	CHEMBL5191352_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191250-0005191499/CHEMBL5191352_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191250-0005191499/CHEMBL5191352_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191250-0005191499/CHEMBL5191352_p7.sdf