CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5194180_p7 (2536763)

Formula C₃₂H₃₄N₃O₅

MW 540.64

InChIKey VVBYTZWMMZDHGZ-RZKFZDIZNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 74

Number_Heavy_Atoms 40

Number_Rings 6

Number_Bonds 79

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 4.34

logP 6.0527

PSA 109.26

MR 158.065

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 69.25939

PM7_Total_Energy_ev -6415.75452

PM7_Electronic_Energy_ev -64832.54907

PM7_Dipole_Debye 19.06321

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.057

PM7_LUMO_Energy_ev -3.656

PM7_COSMO_Area_square_ang 527.83

PM7_COSMO_Volue_cubic_ang 662.3

PM7_Electron_Affinity_ev 3.656

PM7_Ionization_Energy_ev 11.057

PM7_Energy_Gap_ev 7.401

PM7_Global_Hardness_ev 3.7005

PM7_Global_Softness_ev 0.2702337521956492

PM7_Chemical_Potential_ev -7.3565

PM7_Electronigativity_ev 7.3565

PM7_Back_Donation_Energy_ev -0.925125

PM7_Electrophilicity_ev 7.312267565193893

OPENEYE_Name 5-[2,4-dihydroxy-5-(p-tolyl)phenyl]-~{N}-(oxetan-3-yl)-4-[4-(piperidin-1-ium-1-ylmethyl)phenyl]isoxazole-3-carboxamide

SMILES c1cc(ccc1c2cc(c(cc2O)O)c3c(c(no3)C(=O)NC4COC4)c5ccc(cc5)C[NH+]6CCCCC6)C

Canonical_SMILES Cc1ccc(cc1)c1cc(c(cc1O)O)c1onc(c1c1ccc(cc1)C[NH+]1CCCCC1)C(=O)NC1COC1

InChI 1/C32H33N3O5/c1-20-5-9-22(10-6-20)25-15-26(28(37)16-27(25)36)31-29(30(34-40-31)32(38)33-24-18-39-19-24)23-11-7-21(8-12-23)17-35-13-3-2-4-14-35/h5-12,15-16,24,36-37H,2-4,13-14,17-19H2,1H3,(H,33,38)/p+1/fC32H34N3O5/h33,35H/q+1

InChI_3D 1S/C32H33N3O5/c1-20-5-9-22(10-6-20)25-15-26(28(37)16-27(25)36)31-29(30(34-40-31)32(38)33-24-18-39-19-24)23-11-7-21(8-12-23)17-35-13-3-2-4-14-35/h5-12,15-16,24,36-37H,2-4,13-14,17-19H2,1H3,(H,33,38)/p+1

AuxInfo 1/1/N:31,23,24,25,5,6,7,8,1,2,3,4,26,27,9,10,32,28,29,16,17,11,12,30,13,14,18,19,15,21,20,22,35,33,34,39,40,36,38,37/E:(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(18,19)/F:m/E:m/rA:74nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNN+NOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;d1;s2;d3;s4;;;s1d2;s3d4;d9s11;s9;s12;s5d6;s7d8;d10s13;s10d14;s14d15;s15;s21;;s23;s23;s24;s25;;;s28s29;s16;s17;d21;s26s27s32;s22s30;d22;s20s33;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;s31;s31;s31;s32;s32;s35;s39;s40;s34;/rC:1.0976,8.1272,0;.0257,6.7629,0;-2.0831,5.8295,0;-3.41,4.7116,0;1.888,7.5062,0;.8161,6.1419,0;-1.4355,5.0607,0;-2.7624,3.9429,0;-1.543,7.9954,0;-1.2616,9.9807,0;.1704,7.7524,0;-3.0671,5.6511,0;-.6159,8.3702,0;-2.3335,8.6164,0;-4.1946,6.9894,0;1.7513,6.5104,0;-1.7718,4.1135,0;-.4712,9.3597,0;-2.1968,9.6122,0;-3.9559,7.9604,0;-5.1936,6.9189,0;-5.722,6.0699,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-8.1743,3.7681,0;-8.495,5.1454,0;-7.646,4.6171,0;2.5376,5.8926,0;-1.1275,3.3488,0;-5.5717,7.8464,0;0,2.0104,0;-6.7214,6.1029,0;-5.2508,5.1878,0;-4.8028,8.4929,0;-9.0233,4.2964,0;.4576,9.7304,0;-2.9831,10.23,0;1.1678,8.6222,0;-.4387,6.5775,0;-1.9137,6.2999,0;-3.9024,4.6246,0;2.3516,7.6936,0;.7438,5.6471,0;-.9435,5.15,0;-2.9338,3.4732,0;-1.6132,7.5003,0;-1.1892,10.4754,0;.321,-.3833,0;-.321,-.3833,0;-1.0376,.0273,0;-1.36,.5838,0;1.36,.5838,0;1.0376,.0273,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;1.3597,1.4149,0;-7.7498,3.504,0;-8.4385,3.3436,0;-8.9195,5.4096,0;-8.2308,5.5699,0;-7.2215,4.3529,0;2.8465,6.2858,0;2.9308,5.5837,0;2.2287,5.4994,0;-.7451,3.6709,0;-1.5099,3.0266,0;-6.957,6.5439,0;.5292,10.2253,0;-3.4472,10.0439,0;.3221,2.3928,0;

Duplicates CHEMBL5194180_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194000-0005194249/CHEMBL5194180_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194000-0005194249/CHEMBL5194180_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194000-0005194249/CHEMBL5194180_p7.sdf

Formula	C₃₂H₃₄N₃O₅
MW	540.64
InChIKey	VVBYTZWMMZDHGZ-RZKFZDIZNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	74
Number_Heavy_Atoms	40
Number_Rings	6
Number_Bonds	79
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	4.34
logP	6.0527
PSA	109.26
MR	158.065
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	69.25939
PM7_Total_Energy_ev	-6415.75452
PM7_Electronic_Energy_ev	-64832.54907
PM7_Dipole_Debye	19.06321
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.057
PM7_LUMO_Energy_ev	-3.656
PM7_COSMO_Area_square_ang	527.83
PM7_COSMO_Volue_cubic_ang	662.3
PM7_Electron_Affinity_ev	3.656
PM7_Ionization_Energy_ev	11.057
PM7_Energy_Gap_ev	7.401
PM7_Global_Hardness_ev	3.7005
PM7_Global_Softness_ev	0.2702337521956492
PM7_Chemical_Potential_ev	-7.3565
PM7_Electronigativity_ev	7.3565
PM7_Back_Donation_Energy_ev	-0.925125
PM7_Electrophilicity_ev	7.312267565193893
OPENEYE_Name	5-[2,4-dihydroxy-5-(p-tolyl)phenyl]-~{N}-(oxetan-3-yl)-4-[4-(piperidin-1-ium-1-ylmethyl)phenyl]isoxazole-3-carboxamide
SMILES	c1cc(ccc1c2cc(c(cc2O)O)c3c(c(no3)C(=O)NC4COC4)c5ccc(cc5)C[NH+]6CCCCC6)C
Canonical_SMILES	Cc1ccc(cc1)c1cc(c(cc1O)O)c1onc(c1c1ccc(cc1)C[NH+]1CCCCC1)C(=O)NC1COC1
InChI	1/C32H33N3O5/c1-20-5-9-22(10-6-20)25-15-26(28(37)16-27(25)36)31-29(30(34-40-31)32(38)33-24-18-39-19-24)23-11-7-21(8-12-23)17-35-13-3-2-4-14-35/h5-12,15-16,24,36-37H,2-4,13-14,17-19H2,1H3,(H,33,38)/p+1/fC32H34N3O5/h33,35H/q+1
InChI_3D	1S/C32H33N3O5/c1-20-5-9-22(10-6-20)25-15-26(28(37)16-27(25)36)31-29(30(34-40-31)32(38)33-24-18-39-19-24)23-11-7-21(8-12-23)17-35-13-3-2-4-14-35/h5-12,15-16,24,36-37H,2-4,13-14,17-19H2,1H3,(H,33,38)/p+1
AuxInfo	1/1/N:31,23,24,25,5,6,7,8,1,2,3,4,26,27,9,10,32,28,29,16,17,11,12,30,13,14,18,19,15,21,20,22,35,33,34,39,40,36,38,37/E:(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(18,19)/F:m/E:m/rA:74nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNN+NOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;d1;s2;d3;s4;;;s1d2;s3d4;d9s11;s9;s12;s5d6;s7d8;d10s13;s10d14;s14d15;s15;s21;;s23;s23;s24;s25;;;s28s29;s16;s17;d21;s26s27s32;s22s30;d22;s20s33;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;s31;s31;s31;s32;s32;s35;s39;s40;s34;/rC:1.0976,8.1272,0;.0257,6.7629,0;-2.0831,5.8295,0;-3.41,4.7116,0;1.888,7.5062,0;.8161,6.1419,0;-1.4355,5.0607,0;-2.7624,3.9429,0;-1.543,7.9954,0;-1.2616,9.9807,0;.1704,7.7524,0;-3.0671,5.6511,0;-.6159,8.3702,0;-2.3335,8.6164,0;-4.1946,6.9894,0;1.7513,6.5104,0;-1.7718,4.1135,0;-.4712,9.3597,0;-2.1968,9.6122,0;-3.9559,7.9604,0;-5.1936,6.9189,0;-5.722,6.0699,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-8.1743,3.7681,0;-8.495,5.1454,0;-7.646,4.6171,0;2.5376,5.8926,0;-1.1275,3.3488,0;-5.5717,7.8464,0;0,2.0104,0;-6.7214,6.1029,0;-5.2508,5.1878,0;-4.8028,8.4929,0;-9.0233,4.2964,0;.4576,9.7304,0;-2.9831,10.23,0;1.1678,8.6222,0;-.4387,6.5775,0;-1.9137,6.2999,0;-3.9024,4.6246,0;2.3516,7.6936,0;.7438,5.6471,0;-.9435,5.15,0;-2.9338,3.4732,0;-1.6132,7.5003,0;-1.1892,10.4754,0;.321,-.3833,0;-.321,-.3833,0;-1.0376,.0273,0;-1.36,.5838,0;1.36,.5838,0;1.0376,.0273,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;1.3597,1.4149,0;-7.7498,3.504,0;-8.4385,3.3436,0;-8.9195,5.4096,0;-8.2308,5.5699,0;-7.2215,4.3529,0;2.8465,6.2858,0;2.9308,5.5837,0;2.2287,5.4994,0;-.7451,3.6709,0;-1.5099,3.0266,0;-6.957,6.5439,0;.5292,10.2253,0;-3.4472,10.0439,0;.3221,2.3928,0;
Duplicates	CHEMBL5194180_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194000-0005194249/CHEMBL5194180_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194000-0005194249/CHEMBL5194180_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194000-0005194249/CHEMBL5194180_p7.sdf