CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5196384_p0 (2539170)

Formula C₃₁H₃₃N₃O₅

MW 527.62

InChIKey UFNLBTVUYPYYGA-OKPOJWAQNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 72

Number_Heavy_Atoms 39

Number_Rings 5

Number_Bonds 76

Rotat_Bonds 10

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 8

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 8

Lipinski_Violations 1

XLogP3 0

XLogP 4.22

logP 5.6944

PSA 108.06

MR 154.409

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -90.57186

PM7_Total_Energy_ev -6286.27968

PM7_Electronic_Energy_ev -62548.77273

PM7_Dipole_Debye 3.94647

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.886

PM7_LUMO_Energy_ev -0.735

PM7_COSMO_Area_square_ang 521.1

PM7_COSMO_Volue_cubic_ang 650.22

PM7_Electron_Affinity_ev 0.735

PM7_Ionization_Energy_ev 8.886

PM7_Energy_Gap_ev 8.151

PM7_Global_Hardness_ev 4.0755

PM7_Global_Softness_ev 0.245368666421298

PM7_Chemical_Potential_ev -4.8105

PM7_Electronigativity_ev 4.8105

PM7_Back_Donation_Energy_ev -1.018875

PM7_Electrophilicity_ev 2.839027143908723

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

SMILES c1cc(ccc1c2cc(c(cc2O)O)c3c(c(no3)C(=O)NC(C)C)c4ccc(cc4)CN5CCOCC5)C

Canonical_SMILES CC(NC(=O)c1noc(c1c1ccc(cc1)CN1CCOCC1)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)/f/h32H

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)

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:72nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;/rC:-3.9129,-2.9683,0;-2.2142,-2.6155,0;1.735,-4.0104,0;0,-4.0104,0;-4.1173,-1.9841,0;-2.4186,-1.6313,0;1.735,-3.0052,0;0,-3.0052,0;-1.8085,-4.5689,0;-3.3029,-5.9059,0;-2.9624,-3.279,0;.8675,-4.5079,0;-2.759,-4.2581,0;-1.6041,-5.5531,0;.8675,-5.5079,0;-3.3712,-1.3106,0;.8675,-2.4975,0;-3.5073,-4.9217,0;-2.3502,-6.2265,0;.0593,-6.0967,0;1.677,-6.0976,0;3.3414,-5.557,0;;1.735,0,0;0,1.0052,0;1.735,1.0052,0;-3.5745,-.3315,0;4.7266,-4.9662,0;5.3444,-6.8684,0;.8675,-1.4975,0;5.0355,-5.9173,0;1.3685,-7.0505,0;.8675,-.4975,0;4.0844,-6.2262,0;3.5494,-4.5789,0;.3639,-7.0496,0;.8675,1.5129,0;-4.4564,-4.6068,0;-2.1469,-7.2057,0;-4.2856,-3.3017,0;-1.7396,-2.773,0;2.1677,-4.261,0;-.4326,-4.261,0;-4.5926,-1.8288,0;-2.0444,-1.2996,0;2.1688,-2.7565,0;-.4337,-2.7565,0;-1.4358,-4.2355,0;-3.677,-6.2376,0;-.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;-4.0641,-.4332,0;-3.0849,-.2299,0;-3.6762,.158,0;5.2022,-4.8118,0;4.5722,-4.4907,0;4.2511,-5.1207,0;4.8689,-7.0229,0;5.82,-6.7139,0;5.4989,-7.3439,0;.3675,-1.4975,0;1.3675,-1.4975,0;5.5111,-5.7629,0;3.9804,-6.7153,0;-4.83,-4.9391,0;-1.6721,-7.3624,0;

Duplicates CHEMBL5196384_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196250-0005196499/CHEMBL5196384_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196250-0005196499/CHEMBL5196384_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196250-0005196499/CHEMBL5196384_p0.sdf

Formula	C₃₁H₃₃N₃O₅
MW	527.62
InChIKey	UFNLBTVUYPYYGA-OKPOJWAQNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	72
Number_Heavy_Atoms	39
Number_Rings	5
Number_Bonds	76
Rotat_Bonds	10
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	8
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	8
Lipinski_Violations	1
XLogP3	0
XLogP	4.22
logP	5.6944
PSA	108.06
MR	154.409
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-90.57186
PM7_Total_Energy_ev	-6286.27968
PM7_Electronic_Energy_ev	-62548.77273
PM7_Dipole_Debye	3.94647
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.886
PM7_LUMO_Energy_ev	-0.735
PM7_COSMO_Area_square_ang	521.1
PM7_COSMO_Volue_cubic_ang	650.22
PM7_Electron_Affinity_ev	0.735
PM7_Ionization_Energy_ev	8.886
PM7_Energy_Gap_ev	8.151
PM7_Global_Hardness_ev	4.0755
PM7_Global_Softness_ev	0.245368666421298
PM7_Chemical_Potential_ev	-4.8105
PM7_Electronigativity_ev	4.8105
PM7_Back_Donation_Energy_ev	-1.018875
PM7_Electrophilicity_ev	2.839027143908723
OPENEYE_Name	5-[2,4-dihydroxy-5-(p-tolyl)phenyl]-~{N}-isopropyl-4-[4-(morpholinomethyl)phenyl]isoxazole-3-carboxamide
SMILES	c1cc(ccc1c2cc(c(cc2O)O)c3c(c(no3)C(=O)NC(C)C)c4ccc(cc4)CN5CCOCC5)C
Canonical_SMILES	CC(NC(=O)c1noc(c1c1ccc(cc1)CN1CCOCC1)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)/f/h32H
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)
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:72nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;/rC:-3.9129,-2.9683,0;-2.2142,-2.6155,0;1.735,-4.0104,0;0,-4.0104,0;-4.1173,-1.9841,0;-2.4186,-1.6313,0;1.735,-3.0052,0;0,-3.0052,0;-1.8085,-4.5689,0;-3.3029,-5.9059,0;-2.9624,-3.279,0;.8675,-4.5079,0;-2.759,-4.2581,0;-1.6041,-5.5531,0;.8675,-5.5079,0;-3.3712,-1.3106,0;.8675,-2.4975,0;-3.5073,-4.9217,0;-2.3502,-6.2265,0;.0593,-6.0967,0;1.677,-6.0976,0;3.3414,-5.557,0;;1.735,0,0;0,1.0052,0;1.735,1.0052,0;-3.5745,-.3315,0;4.7266,-4.9662,0;5.3444,-6.8684,0;.8675,-1.4975,0;5.0355,-5.9173,0;1.3685,-7.0505,0;.8675,-.4975,0;4.0844,-6.2262,0;3.5494,-4.5789,0;.3639,-7.0496,0;.8675,1.5129,0;-4.4564,-4.6068,0;-2.1469,-7.2057,0;-4.2856,-3.3017,0;-1.7396,-2.773,0;2.1677,-4.261,0;-.4326,-4.261,0;-4.5926,-1.8288,0;-2.0444,-1.2996,0;2.1688,-2.7565,0;-.4337,-2.7565,0;-1.4358,-4.2355,0;-3.677,-6.2376,0;-.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;-4.0641,-.4332,0;-3.0849,-.2299,0;-3.6762,.158,0;5.2022,-4.8118,0;4.5722,-4.4907,0;4.2511,-5.1207,0;4.8689,-7.0229,0;5.82,-6.7139,0;5.4989,-7.3439,0;.3675,-1.4975,0;1.3675,-1.4975,0;5.5111,-5.7629,0;3.9804,-6.7153,0;-4.83,-4.9391,0;-1.6721,-7.3624,0;
Duplicates	CHEMBL5196384_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196250-0005196499/CHEMBL5196384_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196250-0005196499/CHEMBL5196384_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196250-0005196499/CHEMBL5196384_p0.sdf