CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5195287_p7 (2537984)

Formula C₃₁H₃₂N₃O₅

MW 526.61

InChIKey WDXIABNQGDKHBV-REQOGCKYNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 71

Number_Heavy_Atoms 39

Number_Rings 6

Number_Bonds 76

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 3.84

logP 5.6626

PSA 109.26

MR 153.258

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 82.40881

PM7_Total_Energy_ev -6265.25336

PM7_Electronic_Energy_ev -64291.7684

PM7_Dipole_Debye 14.88328

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.283

PM7_LUMO_Energy_ev -3.842

PM7_COSMO_Area_square_ang 484.72

PM7_COSMO_Volue_cubic_ang 646.69

PM7_Electron_Affinity_ev 3.842

PM7_Ionization_Energy_ev 11.283

PM7_Energy_Gap_ev 7.441

PM7_Global_Hardness_ev 3.7205

PM7_Global_Softness_ev 0.268781077812122

PM7_Chemical_Potential_ev -7.5625

PM7_Electronigativity_ev 7.5625

PM7_Back_Donation_Energy_ev -0.930125

PM7_Electrophilicity_ev 7.685983906732966

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

SMILES c1cc(ccc1c2cc(c(cc2O)O)c3c(c(no3)C(=O)NC4CC4)c5ccc(cc5)C[NH+]6CCOCC6)C

Canonical_SMILES Cc1ccc(cc1)c1cc(c(cc1O)O)c1onc(c1c1ccc(cc1)C[NH+]1CCOCC1)C(=O)NC1CC1

InChI 1/C31H31N3O5/c1-19-2-6-21(7-3-19)24-16-25(27(36)17-26(24)35)30-28(29(33-39-30)31(37)32-23-10-11-23)22-8-4-20(5-9-22)18-34-12-14-38-15-13-34/h2-9,16-17,23,35-36H,10-15,18H2,1H3,(H,32,37)/p+1/fC31H32N3O5/h32,34H/q+1

InChI_3D 1S/C31H31N3O5/c1-19-2-6-21(7-3-19)24-16-25(27(36)17-26(24)35)30-28(29(33-39-30)31(37)32-23-10-11-23)22-8-4-20(5-9-22)18-34-12-14-38-15-13-34/h2-9,16-17,23,35-36H,10-15,18H2,1H3,(H,32,37)/p+1

AuxInfo 1/1/N:30,5,6,7,8,1,2,3,4,23,24,25,26,27,28,9,10,31,16,17,11,12,29,13,14,18,19,15,21,20,22,34,32,33,38,39,35,37,36/E:(2,3)(4,5)(6,7)(8,9)(10,11)(12,13)(14,15)/F:m/E:m/rA:71nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNN+NOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;d1;s2;d3;s4;;;s1d2;s3d4;d9s11;s9;s12;s5d6;s7d8;d10s13;s10d14;s14d15;s15;s21;;s23;;;s25;s26;s23s24;s16;s17;d21;s25s26s31;s22s29;d22;s20s32;s27s28;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;s30;s30;s30;s31;s31;s34;s38;s39;s33;/rC:-.248,-6.611,0;.8278,-5.2499,0;2.9394,-4.3227,0;4.2696,-3.2087,0;-1.0366,-5.9877,0;.0392,-4.6266,0;2.294,-3.552,0;3.6242,-2.4381,0;2.393,-6.487,0;2.1057,-8.4715,0;.6802,-6.239,0;3.9239,-4.1471,0;1.4647,-6.8591,0;3.1816,-7.1103,0;5.0475,-5.4888,0;-.897,-4.9923,0;2.6331,-2.6058,0;1.3171,-7.8481,0;3.0419,-8.1057,0;4.8059,-6.4591,0;6.0467,-5.4212,0;6.5775,-4.5737,0;9.0365,-4.1379,0;8.8988,-3.1474,0;;1.735,0,0;0,1.0052,0;1.735,1.0052,0;8.1077,-3.7622,0;-2.2699,-3.9072,0;1.9911,-1.8392,0;6.422,-6.3498,0;.8675,-.4975,0;7.5769,-4.6097,0;6.109,-3.6903,0;5.6512,-6.9941,0;.8675,1.5129,0;.3873,-8.2162,0;3.8265,-8.7258,0;-.3197,-7.1059,0;1.2928,-5.0659,0;2.7686,-4.7926,0;4.7622,-3.1231,0;-1.5007,-6.1738,0;.1131,-4.1321,0;1.8018,-3.6398,0;3.797,-1.9689,0;2.4646,-5.9921,0;2.0319,-8.966,0;9.5362,-4.1559,0;8.9322,-4.6269,0;8.665,-2.7054,0;9.3746,-2.9937,0;-.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;7.7367,-3.427,0;-2.58,-4.2994,0;-1.9599,-3.5149,0;-2.6622,-3.5971,0;1.6077,-2.1602,0;2.3744,-1.5181,0;7.8111,-5.0514,0;.3142,-8.7108,0;4.2911,-8.5411,0;.5465,-.8808,0;

Duplicates CHEMBL5195287_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195250-0005195499/CHEMBL5195287_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195250-0005195499/CHEMBL5195287_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195250-0005195499/CHEMBL5195287_p7.sdf

Formula	C₃₁H₃₂N₃O₅
MW	526.61
InChIKey	WDXIABNQGDKHBV-REQOGCKYNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	71
Number_Heavy_Atoms	39
Number_Rings	6
Number_Bonds	76
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	3.84
logP	5.6626
PSA	109.26
MR	153.258
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	82.40881
PM7_Total_Energy_ev	-6265.25336
PM7_Electronic_Energy_ev	-64291.7684
PM7_Dipole_Debye	14.88328
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.283
PM7_LUMO_Energy_ev	-3.842
PM7_COSMO_Area_square_ang	484.72
PM7_COSMO_Volue_cubic_ang	646.69
PM7_Electron_Affinity_ev	3.842
PM7_Ionization_Energy_ev	11.283
PM7_Energy_Gap_ev	7.441
PM7_Global_Hardness_ev	3.7205
PM7_Global_Softness_ev	0.268781077812122
PM7_Chemical_Potential_ev	-7.5625
PM7_Electronigativity_ev	7.5625
PM7_Back_Donation_Energy_ev	-0.930125
PM7_Electrophilicity_ev	7.685983906732966
OPENEYE_Name	~{N}-cyclopropyl-5-[2,4-dihydroxy-5-(p-tolyl)phenyl]-4-[4-(morpholin-4-ium-4-ylmethyl)phenyl]isoxazole-3-carboxamide
SMILES	c1cc(ccc1c2cc(c(cc2O)O)c3c(c(no3)C(=O)NC4CC4)c5ccc(cc5)C[NH+]6CCOCC6)C
Canonical_SMILES	Cc1ccc(cc1)c1cc(c(cc1O)O)c1onc(c1c1ccc(cc1)C[NH+]1CCOCC1)C(=O)NC1CC1
InChI	1/C31H31N3O5/c1-19-2-6-21(7-3-19)24-16-25(27(36)17-26(24)35)30-28(29(33-39-30)31(37)32-23-10-11-23)22-8-4-20(5-9-22)18-34-12-14-38-15-13-34/h2-9,16-17,23,35-36H,10-15,18H2,1H3,(H,32,37)/p+1/fC31H32N3O5/h32,34H/q+1
InChI_3D	1S/C31H31N3O5/c1-19-2-6-21(7-3-19)24-16-25(27(36)17-26(24)35)30-28(29(33-39-30)31(37)32-23-10-11-23)22-8-4-20(5-9-22)18-34-12-14-38-15-13-34/h2-9,16-17,23,35-36H,10-15,18H2,1H3,(H,32,37)/p+1
AuxInfo	1/1/N:30,5,6,7,8,1,2,3,4,23,24,25,26,27,28,9,10,31,16,17,11,12,29,13,14,18,19,15,21,20,22,34,32,33,38,39,35,37,36/E:(2,3)(4,5)(6,7)(8,9)(10,11)(12,13)(14,15)/F:m/E:m/rA:71nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNN+NOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;d1;s2;d3;s4;;;s1d2;s3d4;d9s11;s9;s12;s5d6;s7d8;d10s13;s10d14;s14d15;s15;s21;;s23;;;s25;s26;s23s24;s16;s17;d21;s25s26s31;s22s29;d22;s20s32;s27s28;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;s30;s30;s30;s31;s31;s34;s38;s39;s33;/rC:-.248,-6.611,0;.8278,-5.2499,0;2.9394,-4.3227,0;4.2696,-3.2087,0;-1.0366,-5.9877,0;.0392,-4.6266,0;2.294,-3.552,0;3.6242,-2.4381,0;2.393,-6.487,0;2.1057,-8.4715,0;.6802,-6.239,0;3.9239,-4.1471,0;1.4647,-6.8591,0;3.1816,-7.1103,0;5.0475,-5.4888,0;-.897,-4.9923,0;2.6331,-2.6058,0;1.3171,-7.8481,0;3.0419,-8.1057,0;4.8059,-6.4591,0;6.0467,-5.4212,0;6.5775,-4.5737,0;9.0365,-4.1379,0;8.8988,-3.1474,0;;1.735,0,0;0,1.0052,0;1.735,1.0052,0;8.1077,-3.7622,0;-2.2699,-3.9072,0;1.9911,-1.8392,0;6.422,-6.3498,0;.8675,-.4975,0;7.5769,-4.6097,0;6.109,-3.6903,0;5.6512,-6.9941,0;.8675,1.5129,0;.3873,-8.2162,0;3.8265,-8.7258,0;-.3197,-7.1059,0;1.2928,-5.0659,0;2.7686,-4.7926,0;4.7622,-3.1231,0;-1.5007,-6.1738,0;.1131,-4.1321,0;1.8018,-3.6398,0;3.797,-1.9689,0;2.4646,-5.9921,0;2.0319,-8.966,0;9.5362,-4.1559,0;8.9322,-4.6269,0;8.665,-2.7054,0;9.3746,-2.9937,0;-.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;7.7367,-3.427,0;-2.58,-4.2994,0;-1.9599,-3.5149,0;-2.6622,-3.5971,0;1.6077,-2.1602,0;2.3744,-1.5181,0;7.8111,-5.0514,0;.3142,-8.7108,0;4.2911,-8.5411,0;.5465,-.8808,0;
Duplicates	CHEMBL5195287_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195250-0005195499/CHEMBL5195287_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195250-0005195499/CHEMBL5195287_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195250-0005195499/CHEMBL5195287_p7.sdf