CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5186201_p7 (2528030)

Formula C₃₂H₃₄N₃O₄

MW 524.64

InChIKey SPHHWEZKWOYBEM-OWIAYOQRNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 73

Number_Heavy_Atoms 39

Number_Rings 6

Number_Bonds 78

Rotat_Bonds 9

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 7

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 7

Lipinski_Violations 2

XLogP3 0

XLogP 5.17

logP 6.317

PSA 91.24

MR 160.989

ABS 0.17

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 106.02894

PM7_Total_Energy_ev -6120.66048

PM7_Electronic_Energy_ev -62485.07723

PM7_Dipole_Debye 15.92481

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.92

PM7_LUMO_Energy_ev -3.522

PM7_COSMO_Area_square_ang 514.91

PM7_COSMO_Volue_cubic_ang 650.18

PM7_Electron_Affinity_ev 3.522

PM7_Ionization_Energy_ev 10.92

PM7_Energy_Gap_ev 7.398

PM7_Global_Hardness_ev 3.699

PM7_Global_Softness_ev 0.2703433360367667

PM7_Chemical_Potential_ev -7.221

PM7_Electronigativity_ev 7.221

PM7_Back_Donation_Energy_ev -0.92475

PM7_Electrophilicity_ev 7.048234793187348

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

SMILES c1cc(ccc1c2cc(c(cc2O)O)c3c(c(no3)C(=O)N4CCC4)c5ccc(cc5)C[NH+]6CCCCC6)C

Canonical_SMILES Cc1ccc(cc1)c1cc(c(cc1O)O)c1onc(c1c1ccc(cc1)C[NH+]1CCCCC1)C(=O)N1CCC1

InChI 1/C32H33N3O4/c1-21-6-10-23(11-7-21)25-18-26(28(37)19-27(25)36)31-29(30(33-39-31)32(38)35-16-5-17-35)24-12-8-22(9-13-24)20-34-14-3-2-4-15-34/h6-13,18-19,36-37H,2-5,14-17,20H2,1H3/p+1/fC32H34N3O4/h34H/q+1

InChI_3D 1S/C32H33N3O4/c1-21-6-10-23(11-7-21)25-18-26(28(37)19-27(25)36)31-29(30(33-39-31)32(38)35-16-5-17-35)24-12-8-22(9-13-24)20-34-14-3-2-4-15-34/h6-13,18-19,36-37H,2-5,14-17,20H2,1H3/p+1

AuxInfo 1/1/N:31,23,24,25,26,5,6,7,8,1,2,3,4,27,28,29,30,9,10,32,16,17,11,12,13,14,18,19,15,21,20,22,33,35,34,38,39,36,37/E:(3,4)(6,7)(8,9)(10,11)(12,13)(14,15)(16,17)/F:m/E:m/rA:73nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNN+OOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;d1;s2;d3;s4;;;s1d2;s3d4;d9s11;s9;s12;s5d6;s7d8;d10s13;s10d14;s14d15;s15;s21;;s23;s23;;s24;s25;s26;s26;s16;s17;d21;s22s29s30;s27s28s32;d22;s20s33;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;s31;s31;s31;s32;s32;s38;s39;s35;/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;-8.1347,6.1496,0;-.8675,1.5027,0;.8675,1.5027,0;-7.4514,5.4196,0;-7.4047,6.8329,0;2.5376,5.8926,0;-1.1275,3.3488,0;-5.5717,7.8464,0;-6.7214,6.1029,0;0,2.0104,0;-5.2508,5.1878,0;-4.8028,8.4929,0;.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;-8.4764,6.5147,0;-8.4998,5.8079,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;1.3597,1.4149,0;-7.8165,5.0779,0;-7.1098,5.0546,0;-7.0397,7.1746,0;-7.7464,7.198,0;2.8465,6.2858,0;2.9308,5.5837,0;2.2287,5.4994,0;-.7451,3.6709,0;-1.5099,3.0266,0;.5292,10.2253,0;-3.4472,10.0439,0;.3221,2.3928,0;

Duplicates CHEMBL5186201_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186000-0005186249/CHEMBL5186201_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186000-0005186249/CHEMBL5186201_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186000-0005186249/CHEMBL5186201_p7.sdf

Formula	C₃₂H₃₄N₃O₄
MW	524.64
InChIKey	SPHHWEZKWOYBEM-OWIAYOQRNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	73
Number_Heavy_Atoms	39
Number_Rings	6
Number_Bonds	78
Rotat_Bonds	9
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	7
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	7
Lipinski_Violations	2
XLogP3	0
XLogP	5.17
logP	6.317
PSA	91.24
MR	160.989
ABS	0.17
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	106.02894
PM7_Total_Energy_ev	-6120.66048
PM7_Electronic_Energy_ev	-62485.07723
PM7_Dipole_Debye	15.92481
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.92
PM7_LUMO_Energy_ev	-3.522
PM7_COSMO_Area_square_ang	514.91
PM7_COSMO_Volue_cubic_ang	650.18
PM7_Electron_Affinity_ev	3.522
PM7_Ionization_Energy_ev	10.92
PM7_Energy_Gap_ev	7.398
PM7_Global_Hardness_ev	3.699
PM7_Global_Softness_ev	0.2703433360367667
PM7_Chemical_Potential_ev	-7.221
PM7_Electronigativity_ev	7.221
PM7_Back_Donation_Energy_ev	-0.92475
PM7_Electrophilicity_ev	7.048234793187348
OPENEYE_Name	azetidin-1-yl-[5-[2,4-dihydroxy-5-(p-tolyl)phenyl]-4-[4-(piperidin-1-ium-1-ylmethyl)phenyl]isoxazol-3-yl]methanone
SMILES	c1cc(ccc1c2cc(c(cc2O)O)c3c(c(no3)C(=O)N4CCC4)c5ccc(cc5)C[NH+]6CCCCC6)C
Canonical_SMILES	Cc1ccc(cc1)c1cc(c(cc1O)O)c1onc(c1c1ccc(cc1)C[NH+]1CCCCC1)C(=O)N1CCC1
InChI	1/C32H33N3O4/c1-21-6-10-23(11-7-21)25-18-26(28(37)19-27(25)36)31-29(30(33-39-31)32(38)35-16-5-17-35)24-12-8-22(9-13-24)20-34-14-3-2-4-15-34/h6-13,18-19,36-37H,2-5,14-17,20H2,1H3/p+1/fC32H34N3O4/h34H/q+1
InChI_3D	1S/C32H33N3O4/c1-21-6-10-23(11-7-21)25-18-26(28(37)19-27(25)36)31-29(30(33-39-31)32(38)35-16-5-17-35)24-12-8-22(9-13-24)20-34-14-3-2-4-15-34/h6-13,18-19,36-37H,2-5,14-17,20H2,1H3/p+1
AuxInfo	1/1/N:31,23,24,25,26,5,6,7,8,1,2,3,4,27,28,29,30,9,10,32,16,17,11,12,13,14,18,19,15,21,20,22,33,35,34,38,39,36,37/E:(3,4)(6,7)(8,9)(10,11)(12,13)(14,15)(16,17)/F:m/E:m/rA:73nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNN+OOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;d1;s2;d3;s4;;;s1d2;s3d4;d9s11;s9;s12;s5d6;s7d8;d10s13;s10d14;s14d15;s15;s21;;s23;s23;;s24;s25;s26;s26;s16;s17;d21;s22s29s30;s27s28s32;d22;s20s33;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;s31;s31;s31;s32;s32;s38;s39;s35;/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;-8.1347,6.1496,0;-.8675,1.5027,0;.8675,1.5027,0;-7.4514,5.4196,0;-7.4047,6.8329,0;2.5376,5.8926,0;-1.1275,3.3488,0;-5.5717,7.8464,0;-6.7214,6.1029,0;0,2.0104,0;-5.2508,5.1878,0;-4.8028,8.4929,0;.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;-8.4764,6.5147,0;-8.4998,5.8079,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;1.3597,1.4149,0;-7.8165,5.0779,0;-7.1098,5.0546,0;-7.0397,7.1746,0;-7.7464,7.198,0;2.8465,6.2858,0;2.9308,5.5837,0;2.2287,5.4994,0;-.7451,3.6709,0;-1.5099,3.0266,0;.5292,10.2253,0;-3.4472,10.0439,0;.3221,2.3928,0;
Duplicates	CHEMBL5186201_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186000-0005186249/CHEMBL5186201_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186000-0005186249/CHEMBL5186201_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186000-0005186249/CHEMBL5186201_p7.sdf