CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5196369_p0 (2539149)

Formula C₃₅H₃₃N₃O₅

MW 575.66

InChIKey JWDSOBGXBGZRKS-ACIDLTHQNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 76

Number_Heavy_Atoms 43

Number_Rings 6

Number_Bonds 81

Rotat_Bonds 11

Unbranched_Chain 3

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 2

XLogP3 0

XLogP 5.25

logP 6.6645

PSA 108.06

MR 170.072

ABS 0.17

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -51.61206

PM7_Total_Energy_ev -6776.87294

PM7_Electronic_Energy_ev -70240.12011

PM7_Dipole_Debye 4.44335

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.802

PM7_LUMO_Energy_ev -0.83

PM7_COSMO_Area_square_ang 548.76

PM7_COSMO_Volue_cubic_ang 702.68

PM7_Electron_Affinity_ev 0.83

PM7_Ionization_Energy_ev 8.802

PM7_Energy_Gap_ev 7.972

PM7_Global_Hardness_ev 3.986

PM7_Global_Softness_ev 0.2508780732563974

PM7_Chemical_Potential_ev -4.816

PM7_Electronigativity_ev 4.816

PM7_Back_Donation_Energy_ev -0.9965

PM7_Electrophilicity_ev 2.909414952333166

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

SMILES c1ccc(cc1)c2ccc(cc2)c3cc(c(cc3O)O)c4c(c(no4)C(=O)NCC)c5ccc(cc5)CN6CCOCC6

Canonical_SMILES CCNC(=O)c1noc(c1c1ccc(cc1)CN1CCOCC1)c1cc(c2ccc(cc2)c2ccccc2)c(cc1O)O

InChI 1/C35H33N3O5/c1-2-36-35(41)33-32(27-10-8-23(9-11-27)22-38-16-18-42-19-17-38)34(43-37-33)29-20-28(30(39)21-31(29)40)26-14-12-25(13-15-26)24-6-4-3-5-7-24/h3-15,20-21,39-40H,2,16-19,22H2,1H3,(H,36,41)/f/h36H

InChI_3D 1S/C35H33N3O5/c1-2-36-35(41)33-32(27-10-8-23(9-11-27)22-38-16-18-42-19-17-38)34(43-37-33)29-20-28(30(39)21-31(29)40)26-14-12-25(13-15-26)24-6-4-3-5-7-24/h3-15,20-21,39-40H,2,16-19,22H2,1H3,(H,36,41)

AuxInfo 1/1/N:33,35,1,2,3,4,5,12,13,10,11,6,7,8,9,29,30,31,32,14,15,34,23,16,17,18,19,20,21,24,25,22,27,26,28,38,36,37,42,43,39,41,40/E:(4,5)(6,7)(8,9)(10,11)(12,13)(14,15)(16,17)(18,19)/F:m/E:m/rA:76nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d6;s7;;;d10;s11;;;d4s5;s6d7s16;s8d9;s10d11;d14s18;s14;s19;s12d13;d15s20;s15d21;s21d22;s22;s27;;;s29;s30;;s23;s33;d27;s29s30s34;s28s35;d28;s26s36;s31s32;s24;s25;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s29;s29;s30;s30;s31;s31;s32;s32;s33;s33;s33;s34;s34;s35;s35;s38;s42;s43;/rC:-3.9833,.8869,0;-3.0328,.5762,0;-4.7315,.2234,0;-2.8284,-.408,0;-4.5271,-.7608,0;-2.4206,-2.3714,0;-4.1194,-2.7241,0;-2.2162,-3.3556,0;-3.915,-3.7083,0;0,-4.0104,0;1.735,-4.0104,0;0,-3.0052,0;1.735,-3.0052,0;-1.8085,-5.3189,0;-3.3029,-6.6559,0;-3.5745,-1.0815,0;-3.3712,-2.0606,0;-2.9624,-4.029,0;.8675,-4.5079,0;-2.759,-5.0081,0;-1.6041,-6.3031,0;.8675,-6.2579,0;.8675,-2.4975,0;-3.5073,-5.6717,0;-2.3502,-6.9765,0;.0593,-6.8467,0;1.677,-6.8476,0;2.6281,-6.5387,0;;1.735,0,0;0,1.0052,0;1.735,1.0052,0;2.9551,-9.1642,0;.8675,-1.4975,0;3.1631,-8.186,0;1.3685,-7.8005,0;.8675,-.4975,0;3.3711,-7.2079,0;2.8361,-5.5606,0;.3639,-7.7996,0;.8675,1.5129,0;-4.4564,-5.3568,0;-2.1469,-7.9557,0;-4.085,1.3764,0;-2.6601,.9095,0;-5.2061,.3808,0;-2.3531,-.5634,0;-4.9012,-1.0926,0;-2.048,-2.038,0;-4.594,-2.5667,0;-1.741,-3.5109,0;-4.2891,-4.0401,0;-.4326,-4.261,0;2.1677,-4.261,0;-.4337,-2.7565,0;2.1688,-2.7565,0;-1.4358,-4.9855,0;-3.677,-6.9876,0;-.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;3.4442,-9.2682,0;2.466,-9.0602,0;2.8511,-9.6532,0;.3675,-1.4975,0;1.3675,-1.4975,0;2.674,-8.082,0;3.6522,-8.2901,0;3.8467,-7.0535,0;-4.83,-5.6891,0;-1.6721,-8.1124,0;

Duplicates CHEMBL5196369_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196250-0005196499/CHEMBL5196369_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196250-0005196499/CHEMBL5196369_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196250-0005196499/CHEMBL5196369_p0.sdf

Formula	C₃₅H₃₃N₃O₅
MW	575.66
InChIKey	JWDSOBGXBGZRKS-ACIDLTHQNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	76
Number_Heavy_Atoms	43
Number_Rings	6
Number_Bonds	81
Rotat_Bonds	11
Unbranched_Chain	3
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	2
XLogP3	0
XLogP	5.25
logP	6.6645
PSA	108.06
MR	170.072
ABS	0.17
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-51.61206
PM7_Total_Energy_ev	-6776.87294
PM7_Electronic_Energy_ev	-70240.12011
PM7_Dipole_Debye	4.44335
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.802
PM7_LUMO_Energy_ev	-0.83
PM7_COSMO_Area_square_ang	548.76
PM7_COSMO_Volue_cubic_ang	702.68
PM7_Electron_Affinity_ev	0.83
PM7_Ionization_Energy_ev	8.802
PM7_Energy_Gap_ev	7.972
PM7_Global_Hardness_ev	3.986
PM7_Global_Softness_ev	0.2508780732563974
PM7_Chemical_Potential_ev	-4.816
PM7_Electronigativity_ev	4.816
PM7_Back_Donation_Energy_ev	-0.9965
PM7_Electrophilicity_ev	2.909414952333166
OPENEYE_Name	5-[2,4-dihydroxy-5-(4-phenylphenyl)phenyl]-~{N}-ethyl-4-[4-(morpholinomethyl)phenyl]isoxazole-3-carboxamide
SMILES	c1ccc(cc1)c2ccc(cc2)c3cc(c(cc3O)O)c4c(c(no4)C(=O)NCC)c5ccc(cc5)CN6CCOCC6
Canonical_SMILES	CCNC(=O)c1noc(c1c1ccc(cc1)CN1CCOCC1)c1cc(c2ccc(cc2)c2ccccc2)c(cc1O)O
InChI	1/C35H33N3O5/c1-2-36-35(41)33-32(27-10-8-23(9-11-27)22-38-16-18-42-19-17-38)34(43-37-33)29-20-28(30(39)21-31(29)40)26-14-12-25(13-15-26)24-6-4-3-5-7-24/h3-15,20-21,39-40H,2,16-19,22H2,1H3,(H,36,41)/f/h36H
InChI_3D	1S/C35H33N3O5/c1-2-36-35(41)33-32(27-10-8-23(9-11-27)22-38-16-18-42-19-17-38)34(43-37-33)29-20-28(30(39)21-31(29)40)26-14-12-25(13-15-26)24-6-4-3-5-7-24/h3-15,20-21,39-40H,2,16-19,22H2,1H3,(H,36,41)
AuxInfo	1/1/N:33,35,1,2,3,4,5,12,13,10,11,6,7,8,9,29,30,31,32,14,15,34,23,16,17,18,19,20,21,24,25,22,27,26,28,38,36,37,42,43,39,41,40/E:(4,5)(6,7)(8,9)(10,11)(12,13)(14,15)(16,17)(18,19)/F:m/E:m/rA:76nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d6;s7;;;d10;s11;;;d4s5;s6d7s16;s8d9;s10d11;d14s18;s14;s19;s12d13;d15s20;s15d21;s21d22;s22;s27;;;s29;s30;;s23;s33;d27;s29s30s34;s28s35;d28;s26s36;s31s32;s24;s25;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s29;s29;s30;s30;s31;s31;s32;s32;s33;s33;s33;s34;s34;s35;s35;s38;s42;s43;/rC:-3.9833,.8869,0;-3.0328,.5762,0;-4.7315,.2234,0;-2.8284,-.408,0;-4.5271,-.7608,0;-2.4206,-2.3714,0;-4.1194,-2.7241,0;-2.2162,-3.3556,0;-3.915,-3.7083,0;0,-4.0104,0;1.735,-4.0104,0;0,-3.0052,0;1.735,-3.0052,0;-1.8085,-5.3189,0;-3.3029,-6.6559,0;-3.5745,-1.0815,0;-3.3712,-2.0606,0;-2.9624,-4.029,0;.8675,-4.5079,0;-2.759,-5.0081,0;-1.6041,-6.3031,0;.8675,-6.2579,0;.8675,-2.4975,0;-3.5073,-5.6717,0;-2.3502,-6.9765,0;.0593,-6.8467,0;1.677,-6.8476,0;2.6281,-6.5387,0;;1.735,0,0;0,1.0052,0;1.735,1.0052,0;2.9551,-9.1642,0;.8675,-1.4975,0;3.1631,-8.186,0;1.3685,-7.8005,0;.8675,-.4975,0;3.3711,-7.2079,0;2.8361,-5.5606,0;.3639,-7.7996,0;.8675,1.5129,0;-4.4564,-5.3568,0;-2.1469,-7.9557,0;-4.085,1.3764,0;-2.6601,.9095,0;-5.2061,.3808,0;-2.3531,-.5634,0;-4.9012,-1.0926,0;-2.048,-2.038,0;-4.594,-2.5667,0;-1.741,-3.5109,0;-4.2891,-4.0401,0;-.4326,-4.261,0;2.1677,-4.261,0;-.4337,-2.7565,0;2.1688,-2.7565,0;-1.4358,-4.9855,0;-3.677,-6.9876,0;-.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;3.4442,-9.2682,0;2.466,-9.0602,0;2.8511,-9.6532,0;.3675,-1.4975,0;1.3675,-1.4975,0;2.674,-8.082,0;3.6522,-8.2901,0;3.8467,-7.0535,0;-4.83,-5.6891,0;-1.6721,-8.1124,0;
Duplicates	CHEMBL5196369_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196250-0005196499/CHEMBL5196369_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196250-0005196499/CHEMBL5196369_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196250-0005196499/CHEMBL5196369_p0.sdf