CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5185929_p7 (2527753)

Formula C₃₃H₃₆N₃O₄

MW 538.67

InChIKey OJMAQJADYFHPMO-DQXOZMNLNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 76

Number_Heavy_Atoms 40

Number_Rings 6

Number_Bonds 81

Rotat_Bonds 10

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 7

HB_Donor 4

HB_Acceptor 4

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 7

Lipinski_Violations 2

XLogP3 0

XLogP 6.08

logP 7.2064

PSA 100.03

MR 161.787

ABS 0.17

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 94.63482

PM7_Total_Energy_ev -6270.89207

PM7_Electronic_Energy_ev -64565.15041

PM7_Dipole_Debye 17.58113

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.997

PM7_LUMO_Energy_ev -3.586

PM7_COSMO_Area_square_ang 536.8

PM7_COSMO_Volue_cubic_ang 672.36

PM7_Electron_Affinity_ev 3.586

PM7_Ionization_Energy_ev 10.997

PM7_Energy_Gap_ev 7.411

PM7_Global_Hardness_ev 3.7055

PM7_Global_Softness_ev 0.26986911347996223

PM7_Chemical_Potential_ev -7.2915

PM7_Electronigativity_ev 7.2915

PM7_Back_Donation_Energy_ev -0.926375

PM7_Electrophilicity_ev 7.173926899203886

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

SMILES c1cc(ccc1c2cc(c(cc2O)O)c3c(c(no3)C(=O)NC4CCC4)c5ccc(cc5)C[NH+]6CCCCC6)C

Canonical_SMILES Cc1ccc(cc1)c1cc(c(cc1O)O)c1onc(c1c1ccc(cc1)C[NH+]1CCCCC1)C(=O)NC1CCC1

InChI 1/C33H35N3O4/c1-21-8-12-23(13-9-21)26-18-27(29(38)19-28(26)37)32-30(31(35-40-32)33(39)34-25-6-5-7-25)24-14-10-22(11-15-24)20-36-16-3-2-4-17-36/h8-15,18-19,25,37-38H,2-7,16-17,20H2,1H3,(H,34,39)/p+1/fC33H36N3O4/h34,36H/q+1

InChI_3D 1S/C33H35N3O4/c1-21-8-12-23(13-9-21)26-18-27(29(38)19-28(26)37)32-30(31(35-40-32)33(39)34-25-6-5-7-25)24-14-10-22(11-15-24)20-36-16-3-2-4-17-36/h8-15,18-19,25,37-38H,2-7,16-17,20H2,1H3,(H,34,39)/p+1

AuxInfo 1/1/N:32,23,25,26,24,27,28,5,6,7,8,1,2,3,4,29,30,9,10,33,16,17,11,12,31,13,14,18,19,15,21,20,22,36,34,35,39,40,37,38/E:(3,4)(6,7)(8,9)(10,11)(12,13)(14,15)(16,17)/F:m/E:m/rA:76nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNN+NOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;d1;s2;d3;s4;;;s1d2;s3d4;d9s11;s9;s12;s5d6;s7d8;d10s13;s10d14;s14d15;s15;s21;;;s23;s23;s24;s24;s25;s26;s27s28;s16;s17;d21;s29s30s33;s22s31;d22;s20s34;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;s32;s32;s32;s33;s33;s36;s39;s40;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;;-7.3253,3.2397,0;-.8675,.4975,0;.8675,.4975,0;-6.797,4.0888,0;-8.1743,3.7681,0;-.8675,1.5027,0;.8675,1.5027,0;-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;.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;-7.5895,2.8152,0;-6.9008,2.9756,0;-1.0376,.0273,0;-1.36,.5838,0;1.36,.5838,0;1.0376,.0273,0;-6.3725,3.8246,0;-6.5328,4.5133,0;-8.5989,4.0322,0;-8.4385,3.3435,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;1.3597,1.4149,0;-8.0705,4.8813,0;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 CHEMBL5185929_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185750-0005185999/CHEMBL5185929_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185750-0005185999/CHEMBL5185929_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185750-0005185999/CHEMBL5185929_p7.sdf

Formula	C₃₃H₃₆N₃O₄
MW	538.67
InChIKey	OJMAQJADYFHPMO-DQXOZMNLNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	76
Number_Heavy_Atoms	40
Number_Rings	6
Number_Bonds	81
Rotat_Bonds	10
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	7
HB_Donor	4
HB_Acceptor	4
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	7
Lipinski_Violations	2
XLogP3	0
XLogP	6.08
logP	7.2064
PSA	100.03
MR	161.787
ABS	0.17
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	94.63482
PM7_Total_Energy_ev	-6270.89207
PM7_Electronic_Energy_ev	-64565.15041
PM7_Dipole_Debye	17.58113
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.997
PM7_LUMO_Energy_ev	-3.586
PM7_COSMO_Area_square_ang	536.8
PM7_COSMO_Volue_cubic_ang	672.36
PM7_Electron_Affinity_ev	3.586
PM7_Ionization_Energy_ev	10.997
PM7_Energy_Gap_ev	7.411
PM7_Global_Hardness_ev	3.7055
PM7_Global_Softness_ev	0.26986911347996223
PM7_Chemical_Potential_ev	-7.2915
PM7_Electronigativity_ev	7.2915
PM7_Back_Donation_Energy_ev	-0.926375
PM7_Electrophilicity_ev	7.173926899203886
OPENEYE_Name	~{N}-cyclobutyl-5-[2,4-dihydroxy-5-(p-tolyl)phenyl]-4-[4-(piperidin-1-ium-1-ylmethyl)phenyl]isoxazole-3-carboxamide
SMILES	c1cc(ccc1c2cc(c(cc2O)O)c3c(c(no3)C(=O)NC4CCC4)c5ccc(cc5)C[NH+]6CCCCC6)C
Canonical_SMILES	Cc1ccc(cc1)c1cc(c(cc1O)O)c1onc(c1c1ccc(cc1)C[NH+]1CCCCC1)C(=O)NC1CCC1
InChI	1/C33H35N3O4/c1-21-8-12-23(13-9-21)26-18-27(29(38)19-28(26)37)32-30(31(35-40-32)33(39)34-25-6-5-7-25)24-14-10-22(11-15-24)20-36-16-3-2-4-17-36/h8-15,18-19,25,37-38H,2-7,16-17,20H2,1H3,(H,34,39)/p+1/fC33H36N3O4/h34,36H/q+1
InChI_3D	1S/C33H35N3O4/c1-21-8-12-23(13-9-21)26-18-27(29(38)19-28(26)37)32-30(31(35-40-32)33(39)34-25-6-5-7-25)24-14-10-22(11-15-24)20-36-16-3-2-4-17-36/h8-15,18-19,25,37-38H,2-7,16-17,20H2,1H3,(H,34,39)/p+1
AuxInfo	1/1/N:32,23,25,26,24,27,28,5,6,7,8,1,2,3,4,29,30,9,10,33,16,17,11,12,31,13,14,18,19,15,21,20,22,36,34,35,39,40,37,38/E:(3,4)(6,7)(8,9)(10,11)(12,13)(14,15)(16,17)/F:m/E:m/rA:76nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNN+NOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;d1;s2;d3;s4;;;s1d2;s3d4;d9s11;s9;s12;s5d6;s7d8;d10s13;s10d14;s14d15;s15;s21;;;s23;s23;s24;s24;s25;s26;s27s28;s16;s17;d21;s29s30s33;s22s31;d22;s20s34;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;s32;s32;s32;s33;s33;s36;s39;s40;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;;-7.3253,3.2397,0;-.8675,.4975,0;.8675,.4975,0;-6.797,4.0888,0;-8.1743,3.7681,0;-.8675,1.5027,0;.8675,1.5027,0;-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;.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;-7.5895,2.8152,0;-6.9008,2.9756,0;-1.0376,.0273,0;-1.36,.5838,0;1.36,.5838,0;1.0376,.0273,0;-6.3725,3.8246,0;-6.5328,4.5133,0;-8.5989,4.0322,0;-8.4385,3.3435,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;1.3597,1.4149,0;-8.0705,4.8813,0;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	CHEMBL5185929_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185750-0005185999/CHEMBL5185929_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185750-0005185999/CHEMBL5185929_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185750-0005185999/CHEMBL5185929_p7.sdf