CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5195517_p0 (2538247)

Formula C₃₁H₃₁N₃O₅

MW 525.6

InChIKey KWKXHBQIRHCDCS-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 70

Number_Heavy_Atoms 39

Number_Rings 6

Number_Bonds 75

Rotat_Bonds 9

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 8

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 8

Lipinski_Violations 1

XLogP3 0

XLogP 3.43

logP 4.9491

PSA 99.27

MR 156.304

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -50.25432

PM7_Total_Energy_ev -6257.88715

PM7_Electronic_Energy_ev -62156.59095

PM7_Dipole_Debye 3.58483

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.848

PM7_LUMO_Energy_ev -0.667

PM7_COSMO_Area_square_ang 505.66

PM7_COSMO_Volue_cubic_ang 638.77

PM7_Electron_Affinity_ev 0.667

PM7_Ionization_Energy_ev 8.848

PM7_Energy_Gap_ev 8.181

PM7_Global_Hardness_ev 4.0905

PM7_Global_Softness_ev 0.2444688913335778

PM7_Chemical_Potential_ev -4.7575

PM7_Electronigativity_ev 4.7575

PM7_Back_Donation_Energy_ev -1.022625

PM7_Electrophilicity_ev 2.766630760298252

OPENEYE_Name azetidin-1-yl-[5-[2,4-dihydroxy-5-(p-tolyl)phenyl]-4-[4-(morpholinomethyl)phenyl]isoxazol-3-yl]methanone

SMILES c1cc(ccc1c2cc(c(cc2O)O)c3c(c(no3)C(=O)N4CCC4)c5ccc(cc5)CN6CCOCC6)C

Canonical_SMILES Cc1ccc(cc1)c1cc(c(cc1O)O)c1onc(c1c1ccc(cc1)CN1CCOCC1)C(=O)N1CCC1

InChI 1/C31H31N3O5/c1-20-3-7-22(8-4-20)24-17-25(27(36)18-26(24)35)30-28(29(32-39-30)31(37)34-11-2-12-34)23-9-5-21(6-10-23)19-33-13-15-38-16-14-33/h3-10,17-18,35-36H,2,11-16,19H2,1H3

InChI_3D 1S/C31H31N3O5/c1-20-3-7-22(8-4-20)24-17-25(27(36)18-26(24)35)30-28(29(32-39-30)31(37)34-11-2-12-34)23-9-5-21(6-10-23)19-33-13-15-38-16-14-33/h3-10,17-18,35-36H,2,11-16,19H2,1H3

AuxInfo 1/0/N:30,23,5,6,7,8,1,2,3,4,24,25,26,27,28,29,9,10,31,16,17,11,12,13,14,18,19,15,21,20,22,32,34,33,38,39,35,37,36/E:(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)/rA:70nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;d1;s2;d3;s4;;;s1d2;s3d4;d9s11;s9;s12;s5d6;s7d8;d10s13;s10d14;s14d15;s15;s21;;s23;s23;;;s26;s27;s16;s17;d21;s22s24s25;s26s27s31;d22;s20s32;s28s29;s18;s19;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s30;s30;s30;s31;s31;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;5.1352,-7.1726,0;5.083,-6.174,0;4.1367,-7.2248,0;;1.735,0,0;0,1.0052,0;1.735,1.0052,0;-3.5745,-.3315,0;.8675,-1.4975,0;1.3685,-7.0505,0;4.0844,-6.2262,0;.8675,-.4975,0;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;5.1613,-7.6719,0;5.6345,-7.1464,0;5.5823,-6.1479,0;5.0569,-5.6747,0;3.6374,-7.2509,0;4.1628,-7.7241,0;-.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;.3675,-1.4975,0;1.3675,-1.4975,0;-4.83,-4.9391,0;-1.6721,-7.3624,0;

Duplicates CHEMBL5195517_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195500-0005195749/CHEMBL5195517_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195500-0005195749/CHEMBL5195517_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195500-0005195749/CHEMBL5195517_p0.sdf

Formula	C₃₁H₃₁N₃O₅
MW	525.6
InChIKey	KWKXHBQIRHCDCS-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	70
Number_Heavy_Atoms	39
Number_Rings	6
Number_Bonds	75
Rotat_Bonds	9
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	8
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	8
Lipinski_Violations	1
XLogP3	0
XLogP	3.43
logP	4.9491
PSA	99.27
MR	156.304
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-50.25432
PM7_Total_Energy_ev	-6257.88715
PM7_Electronic_Energy_ev	-62156.59095
PM7_Dipole_Debye	3.58483
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.848
PM7_LUMO_Energy_ev	-0.667
PM7_COSMO_Area_square_ang	505.66
PM7_COSMO_Volue_cubic_ang	638.77
PM7_Electron_Affinity_ev	0.667
PM7_Ionization_Energy_ev	8.848
PM7_Energy_Gap_ev	8.181
PM7_Global_Hardness_ev	4.0905
PM7_Global_Softness_ev	0.2444688913335778
PM7_Chemical_Potential_ev	-4.7575
PM7_Electronigativity_ev	4.7575
PM7_Back_Donation_Energy_ev	-1.022625
PM7_Electrophilicity_ev	2.766630760298252
OPENEYE_Name	azetidin-1-yl-[5-[2,4-dihydroxy-5-(p-tolyl)phenyl]-4-[4-(morpholinomethyl)phenyl]isoxazol-3-yl]methanone
SMILES	c1cc(ccc1c2cc(c(cc2O)O)c3c(c(no3)C(=O)N4CCC4)c5ccc(cc5)CN6CCOCC6)C
Canonical_SMILES	Cc1ccc(cc1)c1cc(c(cc1O)O)c1onc(c1c1ccc(cc1)CN1CCOCC1)C(=O)N1CCC1
InChI	1/C31H31N3O5/c1-20-3-7-22(8-4-20)24-17-25(27(36)18-26(24)35)30-28(29(32-39-30)31(37)34-11-2-12-34)23-9-5-21(6-10-23)19-33-13-15-38-16-14-33/h3-10,17-18,35-36H,2,11-16,19H2,1H3
InChI_3D	1S/C31H31N3O5/c1-20-3-7-22(8-4-20)24-17-25(27(36)18-26(24)35)30-28(29(32-39-30)31(37)34-11-2-12-34)23-9-5-21(6-10-23)19-33-13-15-38-16-14-33/h3-10,17-18,35-36H,2,11-16,19H2,1H3
AuxInfo	1/0/N:30,23,5,6,7,8,1,2,3,4,24,25,26,27,28,29,9,10,31,16,17,11,12,13,14,18,19,15,21,20,22,32,34,33,38,39,35,37,36/E:(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)/rA:70nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;d1;s2;d3;s4;;;s1d2;s3d4;d9s11;s9;s12;s5d6;s7d8;d10s13;s10d14;s14d15;s15;s21;;s23;s23;;;s26;s27;s16;s17;d21;s22s24s25;s26s27s31;d22;s20s32;s28s29;s18;s19;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s30;s30;s30;s31;s31;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;5.1352,-7.1726,0;5.083,-6.174,0;4.1367,-7.2248,0;;1.735,0,0;0,1.0052,0;1.735,1.0052,0;-3.5745,-.3315,0;.8675,-1.4975,0;1.3685,-7.0505,0;4.0844,-6.2262,0;.8675,-.4975,0;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;5.1613,-7.6719,0;5.6345,-7.1464,0;5.5823,-6.1479,0;5.0569,-5.6747,0;3.6374,-7.2509,0;4.1628,-7.7241,0;-.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;.3675,-1.4975,0;1.3675,-1.4975,0;-4.83,-4.9391,0;-1.6721,-7.3624,0;
Duplicates	CHEMBL5195517_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195500-0005195749/CHEMBL5195517_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195500-0005195749/CHEMBL5195517_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195500-0005195749/CHEMBL5195517_p0.sdf