CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5191726_p0 (2534060)

Formula C₃₀H₃₁N₃O₄S

MW 529.65

InChIKey UNVAFNAEHKZUNY-VJSLDGLSNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 69

Number_Heavy_Atoms 38

Number_Rings 5

Number_Bonds 73

Rotat_Bonds 10

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 7

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 7

Lipinski_Violations 1

XLogP3 0

XLogP 4.42

logP 6.0225

PSA 124.13

MR 156.108

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -43.62758

PM7_Total_Energy_ev -6018.03365

PM7_Electronic_Energy_ev -59432.94894

PM7_Dipole_Debye 3.14324

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.43

PM7_LUMO_Energy_ev -0.744

PM7_COSMO_Area_square_ang 508.86

PM7_COSMO_Volue_cubic_ang 641.68

PM7_Electron_Affinity_ev 0.744

PM7_Ionization_Energy_ev 8.43

PM7_Energy_Gap_ev 7.686

PM7_Global_Hardness_ev 3.843

PM7_Global_Softness_ev 0.2602133749674733

PM7_Chemical_Potential_ev -4.587

PM7_Electronigativity_ev 4.587

PM7_Back_Donation_Energy_ev -0.96075

PM7_Electrophilicity_ev 2.7375187353629977

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

SMILES c1cc(ccc1c2cc(c(cc2O)O)c3c(c(no3)C(=O)NCC)c4ccc(cc4)CN5CCSCC5)C

Canonical_SMILES CCNC(=O)c1noc(c1c1ccc(cc1)CN1CCSCC1)c1cc(c2ccc(cc2)C)c(cc1O)O

InChI 1/C30H31N3O4S/c1-3-31-30(36)28-27(22-10-6-20(7-11-22)18-33-12-14-38-15-13-33)29(37-32-28)24-16-23(25(34)17-26(24)35)21-8-4-19(2)5-9-21/h4-11,16-17,34-35H,3,12-15,18H2,1-2H3,(H,31,36)/f/h31H

InChI_3D 1S/C30H31N3O4S/c1-3-31-30(36)28-27(22-10-6-20(7-11-22)18-33-12-14-38-15-13-33)29(37-32-28)24-16-23(25(34)17-26(24)35)21-8-4-19(2)5-9-21/h4-11,16-17,34-35H,3,12-15,18H2,1-2H3,(H,31,36)

AuxInfo 1/1/N:28,27,30,5,6,7,8,1,2,3,4,23,24,25,26,9,10,29,16,17,11,12,13,14,18,19,15,21,20,22,33,31,32,36,37,34,35,38/E:(4,5)(6,7)(8,9)(10,11)(12,13)(14,15)/F:m/E:m/rA:69nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;d1;s2;d3;s4;;;s1d2;s3d4;d9s11;s9;s12;s5d6;s7d8;d10s13;s10d14;s14d15;s15;s21;;;s23;s24;s16;;s17;s28;d21;s23s24s29;s22s30;d22;s20s31;s18;s19;s25s26;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;s33;s36;s37;/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;3.6684,-8.1825,0;.8675,-1.4975,0;3.8764,-7.2044,0;1.3685,-7.0505,0;.8675,-.4975,0;4.0844,-6.2262,0;3.5494,-4.5789,0;.3639,-7.0496,0;-4.4564,-4.6068,0;-2.1469,-7.2057,0;.8675,1.5129,0;-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;4.1575,-8.2865,0;3.1794,-8.0785,0;3.5644,-8.6715,0;.3675,-1.4975,0;1.3675,-1.4975,0;3.3874,-7.1004,0;4.3655,-7.3084,0;4.56,-6.0718,0;-4.83,-4.9391,0;-1.6721,-7.3624,0;

Duplicates CHEMBL5191726_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191500-0005191749/CHEMBL5191726_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191500-0005191749/CHEMBL5191726_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191500-0005191749/CHEMBL5191726_p0.sdf

Formula	C₃₀H₃₁N₃O₄S
MW	529.65
InChIKey	UNVAFNAEHKZUNY-VJSLDGLSNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	69
Number_Heavy_Atoms	38
Number_Rings	5
Number_Bonds	73
Rotat_Bonds	10
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	7
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	7
Lipinski_Violations	1
XLogP3	0
XLogP	4.42
logP	6.0225
PSA	124.13
MR	156.108
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-43.62758
PM7_Total_Energy_ev	-6018.03365
PM7_Electronic_Energy_ev	-59432.94894
PM7_Dipole_Debye	3.14324
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.43
PM7_LUMO_Energy_ev	-0.744
PM7_COSMO_Area_square_ang	508.86
PM7_COSMO_Volue_cubic_ang	641.68
PM7_Electron_Affinity_ev	0.744
PM7_Ionization_Energy_ev	8.43
PM7_Energy_Gap_ev	7.686
PM7_Global_Hardness_ev	3.843
PM7_Global_Softness_ev	0.2602133749674733
PM7_Chemical_Potential_ev	-4.587
PM7_Electronigativity_ev	4.587
PM7_Back_Donation_Energy_ev	-0.96075
PM7_Electrophilicity_ev	2.7375187353629977
OPENEYE_Name	5-[2,4-dihydroxy-5-(p-tolyl)phenyl]-~{N}-ethyl-4-[4-(thiomorpholinomethyl)phenyl]isoxazole-3-carboxamide
SMILES	c1cc(ccc1c2cc(c(cc2O)O)c3c(c(no3)C(=O)NCC)c4ccc(cc4)CN5CCSCC5)C
Canonical_SMILES	CCNC(=O)c1noc(c1c1ccc(cc1)CN1CCSCC1)c1cc(c2ccc(cc2)C)c(cc1O)O
InChI	1/C30H31N3O4S/c1-3-31-30(36)28-27(22-10-6-20(7-11-22)18-33-12-14-38-15-13-33)29(37-32-28)24-16-23(25(34)17-26(24)35)21-8-4-19(2)5-9-21/h4-11,16-17,34-35H,3,12-15,18H2,1-2H3,(H,31,36)/f/h31H
InChI_3D	1S/C30H31N3O4S/c1-3-31-30(36)28-27(22-10-6-20(7-11-22)18-33-12-14-38-15-13-33)29(37-32-28)24-16-23(25(34)17-26(24)35)21-8-4-19(2)5-9-21/h4-11,16-17,34-35H,3,12-15,18H2,1-2H3,(H,31,36)
AuxInfo	1/1/N:28,27,30,5,6,7,8,1,2,3,4,23,24,25,26,9,10,29,16,17,11,12,13,14,18,19,15,21,20,22,33,31,32,36,37,34,35,38/E:(4,5)(6,7)(8,9)(10,11)(12,13)(14,15)/F:m/E:m/rA:69nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;d1;s2;d3;s4;;;s1d2;s3d4;d9s11;s9;s12;s5d6;s7d8;d10s13;s10d14;s14d15;s15;s21;;;s23;s24;s16;;s17;s28;d21;s23s24s29;s22s30;d22;s20s31;s18;s19;s25s26;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;s33;s36;s37;/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;3.6684,-8.1825,0;.8675,-1.4975,0;3.8764,-7.2044,0;1.3685,-7.0505,0;.8675,-.4975,0;4.0844,-6.2262,0;3.5494,-4.5789,0;.3639,-7.0496,0;-4.4564,-4.6068,0;-2.1469,-7.2057,0;.8675,1.5129,0;-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;4.1575,-8.2865,0;3.1794,-8.0785,0;3.5644,-8.6715,0;.3675,-1.4975,0;1.3675,-1.4975,0;3.3874,-7.1004,0;4.3655,-7.3084,0;4.56,-6.0718,0;-4.83,-4.9391,0;-1.6721,-7.3624,0;
Duplicates	CHEMBL5191726_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191500-0005191749/CHEMBL5191726_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191500-0005191749/CHEMBL5191726_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191500-0005191749/CHEMBL5191726_p0.sdf