CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5196384_p7 (2539171)

Formula C₃₁H₃₄N₃O₅

MW 528.63

InChIKey UFNLBTVUYPYYGA-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 10

Unbranched_Chain 1

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 4.22

logP 5.9086

PSA 109.26

MR 155.372

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 43.45597

PM7_Total_Energy_ev -6293.58401

PM7_Electronic_Energy_ev -65228.00151

PM7_Dipole_Debye 14.41383

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.358

PM7_LUMO_Energy_ev -3.816

PM7_COSMO_Area_square_ang 490.55

PM7_COSMO_Volue_cubic_ang 654.73

PM7_Electron_Affinity_ev 3.816

PM7_Ionization_Energy_ev 11.358

PM7_Energy_Gap_ev 7.542

PM7_Global_Hardness_ev 3.771

PM7_Global_Softness_ev 0.26518164942985945

PM7_Chemical_Potential_ev -7.587

PM7_Electronigativity_ev 7.587

PM7_Back_Donation_Energy_ev -0.94275

PM7_Electrophilicity_ev 7.632268496420048

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

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

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

InChI 1/C31H33N3O5/c1-19(2)32-31(37)29-28(23-10-6-21(7-11-23)18-34-12-14-38-15-13-34)30(39-33-29)25-16-24(26(35)17-27(25)36)22-8-4-20(3)5-9-22/h4-11,16-17,19,35-36H,12-15,18H2,1-3H3,(H,32,37)/p+1/fC31H34N3O5/h32,34H/q+1

InChI_3D 1S/C31H33N3O5/c1-19(2)32-31(37)29-28(23-10-6-21(7-11-23)18-34-12-14-38-15-13-34)30(39-33-29)25-16-24(26(35)17-27(25)36)22-8-4-20(3)5-9-22/h4-11,16-17,19,35-36H,12-15,18H2,1-3H3,(H,32,37)/p+1

AuxInfo 1/1/N:28,29,27,5,6,7,8,1,2,3,4,23,24,25,26,9,10,30,31,16,17,11,12,13,14,18,19,15,21,20,22,34,32,33,38,39,35,37,36/E:(1,2)(4,5)(6,7)(8,9)(10,11)(12,13)(14,15)/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;s16;;;s17;s28s29;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;s29;s30;s30;s31;s34;s38;s39;s33;/rC:-1.7995,-4.996,0;-.7236,-3.6348,0;2.4579,-3.7477,0;3.788,-2.6337,0;-2.5881,-4.3727,0;-1.5122,-3.0115,0;1.8125,-2.977,0;3.1426,-1.8631,0;1.4299,-5.337,0;1.1426,-7.3215,0;-.8713,-4.6239,0;3.4424,-3.5721,0;.5017,-5.7091,0;2.2185,-5.9603,0;4.0844,-4.3388,0;-2.4485,-3.3773,0;2.1516,-2.0308,0;.354,-6.6981,0;2.0789,-6.9557,0;3.8428,-5.3091,0;5.0836,-4.2712,0;5.6145,-3.4237,0;;1.735,0,0;0,1.0052,0;1.735,1.0052,0;-3.233,-2.7572,0;6.2972,-2.0814,0;7.9921,-3.1431,0;1.5095,-1.2642,0;7.1446,-2.6122,0;5.4589,-5.1998,0;.8675,-.4975,0;6.6138,-3.4597,0;5.1459,-2.5403,0;4.6882,-5.8441,0;.8675,1.5129,0;-.5758,-7.0662,0;2.8634,-7.5758,0;-1.8711,-5.4908,0;-.2587,-3.4508,0;2.2871,-4.2176,0;4.2806,-2.5481,0;-3.0522,-4.5587,0;-1.4384,-2.517,0;1.3202,-3.0648,0;3.3155,-1.3939,0;1.5016,-4.8422,0;1.0688,-7.816,0;-.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;-3.543,-3.1494,0;-2.9229,-2.3649,0;-3.6252,-2.4471,0;6.5626,-1.6577,0;6.0317,-2.5051,0;5.8734,-1.816,0;7.7267,-3.5668,0;8.2575,-2.7193,0;8.4159,-3.4085,0;1.1262,-1.5852,0;1.8929,-.9431,0;7.4101,-2.1885,0;6.8481,-3.9014,0;-.6489,-7.5608,0;3.328,-7.3911,0;.5465,-.8808,0;

Duplicates CHEMBL5196384_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196250-0005196499/CHEMBL5196384_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196250-0005196499/CHEMBL5196384_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196250-0005196499/CHEMBL5196384_p7.sdf

Formula	C₃₁H₃₄N₃O₅
MW	528.63
InChIKey	UFNLBTVUYPYYGA-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	10
Unbranched_Chain	1
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	4.22
logP	5.9086
PSA	109.26
MR	155.372
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	43.45597
PM7_Total_Energy_ev	-6293.58401
PM7_Electronic_Energy_ev	-65228.00151
PM7_Dipole_Debye	14.41383
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.358
PM7_LUMO_Energy_ev	-3.816
PM7_COSMO_Area_square_ang	490.55
PM7_COSMO_Volue_cubic_ang	654.73
PM7_Electron_Affinity_ev	3.816
PM7_Ionization_Energy_ev	11.358
PM7_Energy_Gap_ev	7.542
PM7_Global_Hardness_ev	3.771
PM7_Global_Softness_ev	0.26518164942985945
PM7_Chemical_Potential_ev	-7.587
PM7_Electronigativity_ev	7.587
PM7_Back_Donation_Energy_ev	-0.94275
PM7_Electrophilicity_ev	7.632268496420048
OPENEYE_Name	5-[2,4-dihydroxy-5-(p-tolyl)phenyl]-~{N}-isopropyl-4-[4-(morpholin-4-ium-4-ylmethyl)phenyl]isoxazole-3-carboxamide
SMILES	c1cc(ccc1c2cc(c(cc2O)O)c3c(c(no3)C(=O)NC(C)C)c4ccc(cc4)C[NH+]5CCOCC5)C
Canonical_SMILES	CC(NC(=O)c1noc(c1c1ccc(cc1)C[NH+]1CCOCC1)c1cc(c2ccc(cc2)C)c(cc1O)O)C
InChI	1/C31H33N3O5/c1-19(2)32-31(37)29-28(23-10-6-21(7-11-23)18-34-12-14-38-15-13-34)30(39-33-29)25-16-24(26(35)17-27(25)36)22-8-4-20(3)5-9-22/h4-11,16-17,19,35-36H,12-15,18H2,1-3H3,(H,32,37)/p+1/fC31H34N3O5/h32,34H/q+1
InChI_3D	1S/C31H33N3O5/c1-19(2)32-31(37)29-28(23-10-6-21(7-11-23)18-34-12-14-38-15-13-34)30(39-33-29)25-16-24(26(35)17-27(25)36)22-8-4-20(3)5-9-22/h4-11,16-17,19,35-36H,12-15,18H2,1-3H3,(H,32,37)/p+1
AuxInfo	1/1/N:28,29,27,5,6,7,8,1,2,3,4,23,24,25,26,9,10,30,31,16,17,11,12,13,14,18,19,15,21,20,22,34,32,33,38,39,35,37,36/E:(1,2)(4,5)(6,7)(8,9)(10,11)(12,13)(14,15)/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;s16;;;s17;s28s29;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;s29;s30;s30;s31;s34;s38;s39;s33;/rC:-1.7995,-4.996,0;-.7236,-3.6348,0;2.4579,-3.7477,0;3.788,-2.6337,0;-2.5881,-4.3727,0;-1.5122,-3.0115,0;1.8125,-2.977,0;3.1426,-1.8631,0;1.4299,-5.337,0;1.1426,-7.3215,0;-.8713,-4.6239,0;3.4424,-3.5721,0;.5017,-5.7091,0;2.2185,-5.9603,0;4.0844,-4.3388,0;-2.4485,-3.3773,0;2.1516,-2.0308,0;.354,-6.6981,0;2.0789,-6.9557,0;3.8428,-5.3091,0;5.0836,-4.2712,0;5.6145,-3.4237,0;;1.735,0,0;0,1.0052,0;1.735,1.0052,0;-3.233,-2.7572,0;6.2972,-2.0814,0;7.9921,-3.1431,0;1.5095,-1.2642,0;7.1446,-2.6122,0;5.4589,-5.1998,0;.8675,-.4975,0;6.6138,-3.4597,0;5.1459,-2.5403,0;4.6882,-5.8441,0;.8675,1.5129,0;-.5758,-7.0662,0;2.8634,-7.5758,0;-1.8711,-5.4908,0;-.2587,-3.4508,0;2.2871,-4.2176,0;4.2806,-2.5481,0;-3.0522,-4.5587,0;-1.4384,-2.517,0;1.3202,-3.0648,0;3.3155,-1.3939,0;1.5016,-4.8422,0;1.0688,-7.816,0;-.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;-3.543,-3.1494,0;-2.9229,-2.3649,0;-3.6252,-2.4471,0;6.5626,-1.6577,0;6.0317,-2.5051,0;5.8734,-1.816,0;7.7267,-3.5668,0;8.2575,-2.7193,0;8.4159,-3.4085,0;1.1262,-1.5852,0;1.8929,-.9431,0;7.4101,-2.1885,0;6.8481,-3.9014,0;-.6489,-7.5608,0;3.328,-7.3911,0;.5465,-.8808,0;
Duplicates	CHEMBL5196384_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196250-0005196499/CHEMBL5196384_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196250-0005196499/CHEMBL5196384_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196250-0005196499/CHEMBL5196384_p7.sdf