CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5190973_p7 (2533241)

Formula C₃₄H₃₉N₆O₂

MW 563.72

InChIKey QWRYEBIUSXZEDO-AMNZCTTCNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 81

Number_Heavy_Atoms 42

Number_Rings 6

Number_Bonds 86

Rotat_Bonds 12

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 8

HB_Donor 3

HB_Acceptor 3

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 8

Lipinski_Violations 2

XLogP3 0

XLogP 5.49

logP 5.935

PSA 101.44

MR 170.049

ABS 0.17

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 168.40858

PM7_Total_Energy_ev -6403.05859

PM7_Electronic_Energy_ev -74306.03827

PM7_Dipole_Debye 14.73566

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.281

PM7_LUMO_Energy_ev -2.872

PM7_COSMO_Area_square_ang 499.4

PM7_COSMO_Volue_cubic_ang 708.71

PM7_Electron_Affinity_ev 2.872

PM7_Ionization_Energy_ev 10.281

PM7_Energy_Gap_ev 7.409

PM7_Global_Hardness_ev 3.7045

PM7_Global_Softness_ev 0.26994196247806723

PM7_Chemical_Potential_ev -6.5765

PM7_Electronigativity_ev 6.5765

PM7_Back_Donation_Energy_ev -0.926125

PM7_Electrophilicity_ev 5.837542482116345

OPENEYE_Name ~{N}-[(1~{R})-2-(1~{H}-indol-3-yl)-1-[4-[(4-methoxyphenyl)methyl]-5-(2-phenylethyl)-1,2,4-triazol-3-yl]ethyl]piperidin-1-ium-4-carboxamide

SMILES c1ccc(cc1)CCc2nnc(n2Cc3ccc(cc3)OC)C(Cc4c[nH]c5c4cccc5)NC(=O)C6CC[NH2+]CC6

Canonical_SMILES COc1ccc(cc1)Cn1c(CCc2ccccc2)nnc1[C@@H](Cc1c[nH]c2c1cccc2)NC(=O)C1CC[NH2+]CC1

InChI 1/C34H38N6O2/c1-42-28-14-11-25(12-15-28)23-40-32(16-13-24-7-3-2-4-8-24)38-39-33(40)31(37-34(41)26-17-19-35-20-18-26)21-27-22-36-30-10-6-5-9-29(27)30/h2-12,14-15,22,26,31,35-36H,13,16-21,23H2,1H3,(H,37,41)/p+1/fC34H39N6O2/h35,37H/q+1

InChI_3D 1S/C34H38N6O2/c1-42-28-14-11-25(12-15-28)23-40-32(16-13-24-7-3-2-4-8-24)38-39-33(40)31(37-34(41)26-17-19-35-20-18-26)21-27-22-36-30-10-6-5-9-29(27)30/h2-12,14-15,22,26,31,35-36H,13,16-21,23H2,1H3,(H,37,41)/p+1/t31-/m1/s1

AuxInfo 1/1/N:29,1,3,4,2,5,7,8,6,11,9,10,30,12,13,33,24,25,26,27,31,14,32,16,17,28,18,20,15,19,34,21,22,23,39,37,40,35,36,38,41,42/E:(3,4)(7,8)(11,12)(14,15)(17,18)(19,20)/F:m/E:m/rA:81cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNN+NOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;;;s5;d9;s10;;d6;d7s8;s9d10;d14s15;d11s15;s12d13;;;;;;s24;s25;s23s24s25;;s16;s18;s17;s21s30;s22s31;d21;d22s35;s14s19;s21s22s32;s26s27;s23s34;d23;s20s29;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s24;s24;s25;s25;s26;s26;s27;s27;s28;s29;s29;s29;s30;s30;s31;s31;s32;s32;s33;s33;s34;s37;s39;s40;s39;/rC:2.2943,-10.2593,0;;1.6242,-9.5169,0;3.2734,-10.0558,0;0,1.0058,0;.868,-.4978,0;1.9364,-8.5614,0;3.5856,-9.1003,0;.7632,-5.5492,0;.7662,-3.8142,0;.868,1.5138,0;-.242,-5.5475,0;-.239,-3.8125,0;3.2858,.5023,0;1.736,-.0012,0;2.9187,-8.3483,0;1.2622,-4.6826,0;2.6938,-.3125,0;1.736,1.0058,0;-.7482,-4.6791,0;3.8505,-5.4967,0;3.8524,-3.879,0;4.7025,-1.6408,0;7.3662,-1.139,0;5.8957,-.2181,0;7.8997,-.287,0;6.4293,.6339,0;6.3669,-1.1001,0;-2.2497,-5.5424,0;3.2293,-7.3977,0;3.2345,-1.9769,0;2.2622,-4.6844,0;3.5399,-6.4472,0;3.5435,-2.9279,0;4.8039,-5.1899,0;4.8048,-4.1853,0;2.6938,1.3169,0;3.2622,-4.6862,0;7.434,.6037,0;4.4945,-2.619,0;3.9594,-.9717,0;-1.7482,-4.6773,0;2.139,-10.7345,0;-.4327,-.2506,0;1.1351,-9.6208,0;3.6068,-10.4284,0;-.4337,1.2545,0;.8677,-.9978,0;1.6014,-8.1903,0;4.0751,-8.9986,0;1.013,-5.9823,0;1.0176,-3.382,0;.868,2.0138,0;-.4915,-5.9808,0;-.4869,-3.3783,0;3.7858,.5023,0;7.2608,-1.6277,0;7.8294,-1.3272,0;5.5242,.1165,0;5.502,-.5262,0;8.2703,-.6227,0;8.2952,.0188,0;6.5318,1.1232,0;5.9655,.8207,0;6.4355,-1.5954,0;-1.8172,-5.7932,0;-2.6823,-5.2917,0;-2.5005,-5.975,0;2.754,-7.2424,0;3.7046,-7.553,0;2.759,-2.1314,0;3.71,-1.8224,0;2.2631,-4.1844,0;2.2613,-5.1844,0;4.0152,-6.6025,0;3.0646,-6.2919,0;3.0679,-3.0824,0;2.8483,1.7924,0;7.9099,.7568,0;4.8661,-2.9536,0;7.3639,1.0988,0;

Duplicates CHEMBL5190973_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190750-0005190999/CHEMBL5190973_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190750-0005190999/CHEMBL5190973_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190750-0005190999/CHEMBL5190973_p7.sdf

Formula	C₃₄H₃₉N₆O₂
MW	563.72
InChIKey	QWRYEBIUSXZEDO-AMNZCTTCNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	81
Number_Heavy_Atoms	42
Number_Rings	6
Number_Bonds	86
Rotat_Bonds	12
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	8
HB_Donor	3
HB_Acceptor	3
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	8
Lipinski_Violations	2
XLogP3	0
XLogP	5.49
logP	5.935
PSA	101.44
MR	170.049
ABS	0.17
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	168.40858
PM7_Total_Energy_ev	-6403.05859
PM7_Electronic_Energy_ev	-74306.03827
PM7_Dipole_Debye	14.73566
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.281
PM7_LUMO_Energy_ev	-2.872
PM7_COSMO_Area_square_ang	499.4
PM7_COSMO_Volue_cubic_ang	708.71
PM7_Electron_Affinity_ev	2.872
PM7_Ionization_Energy_ev	10.281
PM7_Energy_Gap_ev	7.409
PM7_Global_Hardness_ev	3.7045
PM7_Global_Softness_ev	0.26994196247806723
PM7_Chemical_Potential_ev	-6.5765
PM7_Electronigativity_ev	6.5765
PM7_Back_Donation_Energy_ev	-0.926125
PM7_Electrophilicity_ev	5.837542482116345
OPENEYE_Name	~{N}-[(1~{R})-2-(1~{H}-indol-3-yl)-1-[4-[(4-methoxyphenyl)methyl]-5-(2-phenylethyl)-1,2,4-triazol-3-yl]ethyl]piperidin-1-ium-4-carboxamide
SMILES	c1ccc(cc1)CCc2nnc(n2Cc3ccc(cc3)OC)C(Cc4c[nH]c5c4cccc5)NC(=O)C6CC[NH2+]CC6
Canonical_SMILES	COc1ccc(cc1)Cn1c(CCc2ccccc2)nnc1[C@@H](Cc1c[nH]c2c1cccc2)NC(=O)C1CC[NH2+]CC1
InChI	1/C34H38N6O2/c1-42-28-14-11-25(12-15-28)23-40-32(16-13-24-7-3-2-4-8-24)38-39-33(40)31(37-34(41)26-17-19-35-20-18-26)21-27-22-36-30-10-6-5-9-29(27)30/h2-12,14-15,22,26,31,35-36H,13,16-21,23H2,1H3,(H,37,41)/p+1/fC34H39N6O2/h35,37H/q+1
InChI_3D	1S/C34H38N6O2/c1-42-28-14-11-25(12-15-28)23-40-32(16-13-24-7-3-2-4-8-24)38-39-33(40)31(37-34(41)26-17-19-35-20-18-26)21-27-22-36-30-10-6-5-9-29(27)30/h2-12,14-15,22,26,31,35-36H,13,16-21,23H2,1H3,(H,37,41)/p+1/t31-/m1/s1
AuxInfo	1/1/N:29,1,3,4,2,5,7,8,6,11,9,10,30,12,13,33,24,25,26,27,31,14,32,16,17,28,18,20,15,19,34,21,22,23,39,37,40,35,36,38,41,42/E:(3,4)(7,8)(11,12)(14,15)(17,18)(19,20)/F:m/E:m/rA:81cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNN+NOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;;;s5;d9;s10;;d6;d7s8;s9d10;d14s15;d11s15;s12d13;;;;;;s24;s25;s23s24s25;;s16;s18;s17;s21s30;s22s31;d21;d22s35;s14s19;s21s22s32;s26s27;s23s34;d23;s20s29;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s24;s24;s25;s25;s26;s26;s27;s27;s28;s29;s29;s29;s30;s30;s31;s31;s32;s32;s33;s33;s34;s37;s39;s40;s39;/rC:2.2943,-10.2593,0;;1.6242,-9.5169,0;3.2734,-10.0558,0;0,1.0058,0;.868,-.4978,0;1.9364,-8.5614,0;3.5856,-9.1003,0;.7632,-5.5492,0;.7662,-3.8142,0;.868,1.5138,0;-.242,-5.5475,0;-.239,-3.8125,0;3.2858,.5023,0;1.736,-.0012,0;2.9187,-8.3483,0;1.2622,-4.6826,0;2.6938,-.3125,0;1.736,1.0058,0;-.7482,-4.6791,0;3.8505,-5.4967,0;3.8524,-3.879,0;4.7025,-1.6408,0;7.3662,-1.139,0;5.8957,-.2181,0;7.8997,-.287,0;6.4293,.6339,0;6.3669,-1.1001,0;-2.2497,-5.5424,0;3.2293,-7.3977,0;3.2345,-1.9769,0;2.2622,-4.6844,0;3.5399,-6.4472,0;3.5435,-2.9279,0;4.8039,-5.1899,0;4.8048,-4.1853,0;2.6938,1.3169,0;3.2622,-4.6862,0;7.434,.6037,0;4.4945,-2.619,0;3.9594,-.9717,0;-1.7482,-4.6773,0;2.139,-10.7345,0;-.4327,-.2506,0;1.1351,-9.6208,0;3.6068,-10.4284,0;-.4337,1.2545,0;.8677,-.9978,0;1.6014,-8.1903,0;4.0751,-8.9986,0;1.013,-5.9823,0;1.0176,-3.382,0;.868,2.0138,0;-.4915,-5.9808,0;-.4869,-3.3783,0;3.7858,.5023,0;7.2608,-1.6277,0;7.8294,-1.3272,0;5.5242,.1165,0;5.502,-.5262,0;8.2703,-.6227,0;8.2952,.0188,0;6.5318,1.1232,0;5.9655,.8207,0;6.4355,-1.5954,0;-1.8172,-5.7932,0;-2.6823,-5.2917,0;-2.5005,-5.975,0;2.754,-7.2424,0;3.7046,-7.553,0;2.759,-2.1314,0;3.71,-1.8224,0;2.2631,-4.1844,0;2.2613,-5.1844,0;4.0152,-6.6025,0;3.0646,-6.2919,0;3.0679,-3.0824,0;2.8483,1.7924,0;7.9099,.7568,0;4.8661,-2.9536,0;7.3639,1.0988,0;
Duplicates	CHEMBL5190973_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190750-0005190999/CHEMBL5190973_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190750-0005190999/CHEMBL5190973_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190750-0005190999/CHEMBL5190973_p7.sdf