CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5193614_p7 (2536121)

Formula C₃₁H₃₄N₃O₄

MW 512.63

InChIKey RFEXQTNJZLJZDB-YNKZCFICNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 72

Number_Heavy_Atoms 38

Number_Rings 5

Number_Bonds 76

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 5.24

logP 6.235

PSA 91.24

MR 154.381

ABS 0.17

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 80.70467

PM7_Total_Energy_ev -5998.63755

PM7_Electronic_Energy_ev -61107.65279

PM7_Dipole_Debye 15.25388

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.805

PM7_LUMO_Energy_ev -3.542

PM7_COSMO_Area_square_ang 495.47

PM7_COSMO_Volue_cubic_ang 644.79

PM7_Electron_Affinity_ev 3.542

PM7_Ionization_Energy_ev 10.805

PM7_Energy_Gap_ev 7.263

PM7_Global_Hardness_ev 3.6315

PM7_Global_Softness_ev 0.2753683051080821

PM7_Chemical_Potential_ev -7.1735

PM7_Electronigativity_ev 7.1735

PM7_Back_Donation_Energy_ev -0.907875

PM7_Electrophilicity_ev 7.085102884482996

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

SMILES c1cc(ccc1c2cc(c(cc2O)O)c3c(c(no3)C(=O)N(C)C)c4ccc(cc4)C[NH+]5CCCCC5)C

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

InChI 1/C31H33N3O4/c1-20-7-11-22(12-8-20)24-17-25(27(36)18-26(24)35)30-28(29(32-38-30)31(37)33(2)3)23-13-9-21(10-14-23)19-34-15-5-4-6-16-34/h7-14,17-18,35-36H,4-6,15-16,19H2,1-3H3/p+1/fC31H34N3O4/h34H/q+1

InChI_3D 1S/C31H33N3O4/c1-20-7-11-22(12-8-20)24-17-25(27(36)18-26(24)35)30-28(29(32-38-30)31(37)33(2)3)23-13-9-21(10-14-23)19-34-15-5-4-6-16-34/h7-14,17-18,35-36H,4-6,15-16,19H2,1-3H3/p+1

AuxInfo 1/1/N:28,29,30,23,24,25,5,6,7,8,1,2,3,4,26,27,9,10,31,16,17,11,12,13,14,18,19,15,21,20,22,32,34,33,37,38,35,36/E:(2,3)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)/F:m/E:m/rA:72nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNN+NOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;d1;s2;d3;s4;;;s1d2;s3d4;d9s11;s9;s12;s5d6;s7d8;d10s13;s10d14;s14d15;s15;s21;;s23;s23;s24;s25;s16;;;s17;d21;s26s27s31;s22s29s30;d22;s20s32;s18;s19;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s28;s29;s29;s29;s30;s30;s30;s31;s31;s37;s38;s33;/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;2.5376,5.8926,0;-7.2498,5.2539,0;-7.1925,6.985,0;-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;-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;2.8465,6.2858,0;2.9308,5.5837,0;2.2287,5.4994,0;-6.8252,4.9897,0;-7.6743,5.518,0;-7.5139,4.8294,0;-7.6336,6.7494,0;-6.7515,7.2205,0;-7.4281,7.426,0;-.7451,3.6709,0;-1.5099,3.0266,0;.5292,10.2253,0;-3.4472,10.0439,0;.3221,2.3928,0;

Duplicates CHEMBL5193614_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193500-0005193749/CHEMBL5193614_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193500-0005193749/CHEMBL5193614_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193500-0005193749/CHEMBL5193614_p7.sdf

Formula	C₃₁H₃₄N₃O₄
MW	512.63
InChIKey	RFEXQTNJZLJZDB-YNKZCFICNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	72
Number_Heavy_Atoms	38
Number_Rings	5
Number_Bonds	76
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	5.24
logP	6.235
PSA	91.24
MR	154.381
ABS	0.17
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	80.70467
PM7_Total_Energy_ev	-5998.63755
PM7_Electronic_Energy_ev	-61107.65279
PM7_Dipole_Debye	15.25388
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.805
PM7_LUMO_Energy_ev	-3.542
PM7_COSMO_Area_square_ang	495.47
PM7_COSMO_Volue_cubic_ang	644.79
PM7_Electron_Affinity_ev	3.542
PM7_Ionization_Energy_ev	10.805
PM7_Energy_Gap_ev	7.263
PM7_Global_Hardness_ev	3.6315
PM7_Global_Softness_ev	0.2753683051080821
PM7_Chemical_Potential_ev	-7.1735
PM7_Electronigativity_ev	7.1735
PM7_Back_Donation_Energy_ev	-0.907875
PM7_Electrophilicity_ev	7.085102884482996
OPENEYE_Name	5-[2,4-dihydroxy-5-(p-tolyl)phenyl]-~{N},~{N}-dimethyl-4-[4-(piperidin-1-ium-1-ylmethyl)phenyl]isoxazole-3-carboxamide
SMILES	c1cc(ccc1c2cc(c(cc2O)O)c3c(c(no3)C(=O)N(C)C)c4ccc(cc4)C[NH+]5CCCCC5)C
Canonical_SMILES	Cc1ccc(cc1)c1cc(c(cc1O)O)c1onc(c1c1ccc(cc1)C[NH+]1CCCCC1)C(=O)N(C)C
InChI	1/C31H33N3O4/c1-20-7-11-22(12-8-20)24-17-25(27(36)18-26(24)35)30-28(29(32-38-30)31(37)33(2)3)23-13-9-21(10-14-23)19-34-15-5-4-6-16-34/h7-14,17-18,35-36H,4-6,15-16,19H2,1-3H3/p+1/fC31H34N3O4/h34H/q+1
InChI_3D	1S/C31H33N3O4/c1-20-7-11-22(12-8-20)24-17-25(27(36)18-26(24)35)30-28(29(32-38-30)31(37)33(2)3)23-13-9-21(10-14-23)19-34-15-5-4-6-16-34/h7-14,17-18,35-36H,4-6,15-16,19H2,1-3H3/p+1
AuxInfo	1/1/N:28,29,30,23,24,25,5,6,7,8,1,2,3,4,26,27,9,10,31,16,17,11,12,13,14,18,19,15,21,20,22,32,34,33,37,38,35,36/E:(2,3)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)/F:m/E:m/rA:72nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNN+NOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;d1;s2;d3;s4;;;s1d2;s3d4;d9s11;s9;s12;s5d6;s7d8;d10s13;s10d14;s14d15;s15;s21;;s23;s23;s24;s25;s16;;;s17;d21;s26s27s31;s22s29s30;d22;s20s32;s18;s19;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s28;s29;s29;s29;s30;s30;s30;s31;s31;s37;s38;s33;/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;2.5376,5.8926,0;-7.2498,5.2539,0;-7.1925,6.985,0;-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;-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;2.8465,6.2858,0;2.9308,5.5837,0;2.2287,5.4994,0;-6.8252,4.9897,0;-7.6743,5.518,0;-7.5139,4.8294,0;-7.6336,6.7494,0;-6.7515,7.2205,0;-7.4281,7.426,0;-.7451,3.6709,0;-1.5099,3.0266,0;.5292,10.2253,0;-3.4472,10.0439,0;.3221,2.3928,0;
Duplicates	CHEMBL5193614_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193500-0005193749/CHEMBL5193614_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193500-0005193749/CHEMBL5193614_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193500-0005193749/CHEMBL5193614_p7.sdf