CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5194192_p7 (2536777)

Formula C₃₁H₃₄N₆O₃

MW 538.65

InChIKey YYSXYTUOYPQUSP-HJBKZGSLNA-P

Entry_Date 2023-09-01

Net_Charge 2

Number_Atoms 74

Number_Heavy_Atoms 40

Number_Rings 6

Number_Bonds 79

Rotat_Bonds 8

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 9

HB_Donor 3

HB_Acceptor 2

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 9

Lipinski_Violations 1

XLogP3 0

XLogP 2.74

logP 3.4699

PSA 119.57

MR 164.108

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 344.54273

PM7_Total_Energy_ev -6253.55095

PM7_Electronic_Energy_ev -61346.09956

PM7_Dipole_Debye 24.70678

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.638

PM7_LUMO_Energy_ev -7.343

PM7_COSMO_Area_square_ang 550.71

PM7_COSMO_Volue_cubic_ang 646.23

PM7_Electron_Affinity_ev 7.343

PM7_Ionization_Energy_ev 11.638

PM7_Energy_Gap_ev 4.295

PM7_Global_Hardness_ev 2.1475

PM7_Global_Softness_ev 0.46565774155995343

PM7_Chemical_Potential_ev -9.4905

PM7_Electronigativity_ev 9.4905

PM7_Back_Donation_Energy_ev -0.536875

PM7_Electrophilicity_ev 20.9708009895227

OPENEYE_Name ~{N}-(2-aminophenyl)-4-[[(11~{R})-11-[(4-methoxyphenyl)methyl]-8-oxo-2,7-diaza-5,11-diazoniatricyclo[7.4.0.0^{2,6}]trideca-1(9),5-dien-7-yl]methyl]benzamide

SMILES c1ccc(c(c1)N)NC(=O)c2ccc(cc2)CN3C(=O)C4=C(CC[NH+](C4)Cc5ccc(cc5)OC)N6C3=[NH+]CC6

Canonical_SMILES COc1ccc(cc1)C[N@H+]1CCc2c(C1)c(=O)n(c1=[NH]CCn21)Cc1ccc(cc1)C(=O)Nc1ccccc1N

InChI 1/C31H32N6O3/c1-40-24-12-8-21(9-13-24)18-35-16-14-28-25(20-35)30(39)37(31-33-15-17-36(28)31)19-22-6-10-23(11-7-22)29(38)34-27-5-3-2-4-26(27)32/h2-13H,14-20,32H2,1H3,(H,34,38)/p+2/fC31H34N6O3/h33-35H/q+2

InChI_3D 1S/C31H33N6O3/c1-40-24-12-8-21(9-13-24)18-35-16-14-28-25(20-35)30(39)37(31-33-15-17-36(28)31)19-22-6-10-23(11-7-22)29(38)34-27-5-3-2-4-26(27)32/h2-13,33H,14-20,32H2,1H3,(H,34,38)/p+1

AuxInfo 1/1/N:29,1,2,9,10,5,6,7,8,3,4,11,12,25,26,27,28,31,30,24,15,14,13,18,19,16,17,20,23,21,22,36,32,37,35,33,34,39,38,40/E:(6,7)(8,9)(10,11)(12,13)/F:m/E:m/rA:74cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+NNN+NNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;d3;s4;;;s1;s2;d7;s8;s3d4;s5d6;s7d8;d9;d10s16;s11d12;;d19;s19;;s13;s19;s20;;s25;s26;;s14;s15;d22s26;s20s22s28;s21s22s30;s24s27s31;s16;s17s23;d21;d23;s18s29;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s29;s30;s30;s31;s31;s36;s36;s37;s32;s35;/rC:11.2882,-3.5056,0;10.4238,-4.0084,0;6.0841,-2.5047,0;6.9511,-1.0018,0;5.2134,-2.0023,0;6.0804,-.4995,0;-.2892,-3.3489,0;-1.9207,-2.7586,0;11.2908,-2.5056,0;9.5531,-3.5061,0;-.6312,-4.2941,0;-2.2627,-3.7038,0;6.9486,-2.0018,0;5.2072,-.9972,0;-.9357,-2.5859,0;10.4201,-2.0033,0;9.5468,-2.501,0;-1.6197,-4.4764,0;1.7371,0,0;1.7358,1.0056,0;2.6038,-.4989,0;3.4726,1.0054,0;7.8148,-2.5016,0;.8679,-.4978,0;.8679,1.5134,0;3.817,2.5999,0;0,1.0056,0;2.814,2.4976,0;-1.3157,-6.1816,0;4.341,-.4975,0;-.5954,-1.6456,0;4.224,1.6775,0;2.6012,1.5124,0;3.4748,.0022,0;;10.4227,-1.0033,0;8.6806,-2.0013,0;2.6037,-1.4989,0;7.8151,-3.5016,0;-1.9599,-5.4167,0;11.7213,-3.7555,0;10.4247,-4.5084,0;6.085,-3.0047,0;7.3844,-.7523,0;4.7813,-2.2538,0;6.0818,.0005,0;.2029,-3.2604,0;-2.2422,-2.3757,0;11.7241,-2.2561,0;9.1209,-3.7575,0;-.3079,-4.6756,0;-2.7552,-3.7901,0;1.1888,-.8813,0;.5468,-.8811,0;.5458,1.8958,0;1.19,1.8958,0;3.7146,3.0893,0;4.293,2.7529,0;-.4922,.9178,0;-.1728,1.4748,0;2.3169,2.5515,0;2.8156,2.9976,0;-1.6981,-6.5037,0;-.9333,-5.8594,0;-.9936,-6.564,0;4.0911,-.9306,0;4.5908,-.0644,0;-1.0656,-1.4755,0;-.1253,-1.8157,0;9.9903,-.7521,0;10.8564,-.7544,0;8.6805,-1.5013,0;4.7127,1.5719,0;-.4925,.0864,0;

Duplicates CHEMBL5194192_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194000-0005194249/CHEMBL5194192_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194000-0005194249/CHEMBL5194192_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194000-0005194249/CHEMBL5194192_p7.sdf

Formula	C₃₁H₃₄N₆O₃
MW	538.65
InChIKey	YYSXYTUOYPQUSP-HJBKZGSLNA-P
Entry_Date	2023-09-01
Net_Charge	2
Number_Atoms	74
Number_Heavy_Atoms	40
Number_Rings	6
Number_Bonds	79
Rotat_Bonds	8
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	9
HB_Donor	3
HB_Acceptor	2
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	9
Lipinski_Violations	1
XLogP3	0
XLogP	2.74
logP	3.4699
PSA	119.57
MR	164.108
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	344.54273
PM7_Total_Energy_ev	-6253.55095
PM7_Electronic_Energy_ev	-61346.09956
PM7_Dipole_Debye	24.70678
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.638
PM7_LUMO_Energy_ev	-7.343
PM7_COSMO_Area_square_ang	550.71
PM7_COSMO_Volue_cubic_ang	646.23
PM7_Electron_Affinity_ev	7.343
PM7_Ionization_Energy_ev	11.638
PM7_Energy_Gap_ev	4.295
PM7_Global_Hardness_ev	2.1475
PM7_Global_Softness_ev	0.46565774155995343
PM7_Chemical_Potential_ev	-9.4905
PM7_Electronigativity_ev	9.4905
PM7_Back_Donation_Energy_ev	-0.536875
PM7_Electrophilicity_ev	20.9708009895227
OPENEYE_Name	~{N}-(2-aminophenyl)-4-[[(11~{R})-11-[(4-methoxyphenyl)methyl]-8-oxo-2,7-diaza-5,11-diazoniatricyclo[7.4.0.0^{2,6}]trideca-1(9),5-dien-7-yl]methyl]benzamide
SMILES	c1ccc(c(c1)N)NC(=O)c2ccc(cc2)CN3C(=O)C4=C(CC[NH+](C4)Cc5ccc(cc5)OC)N6C3=[NH+]CC6
Canonical_SMILES	COc1ccc(cc1)C[N@H+]1CCc2c(C1)c(=O)n(c1=[NH]CCn21)Cc1ccc(cc1)C(=O)Nc1ccccc1N
InChI	1/C31H32N6O3/c1-40-24-12-8-21(9-13-24)18-35-16-14-28-25(20-35)30(39)37(31-33-15-17-36(28)31)19-22-6-10-23(11-7-22)29(38)34-27-5-3-2-4-26(27)32/h2-13H,14-20,32H2,1H3,(H,34,38)/p+2/fC31H34N6O3/h33-35H/q+2
InChI_3D	1S/C31H33N6O3/c1-40-24-12-8-21(9-13-24)18-35-16-14-28-25(20-35)30(39)37(31-33-15-17-36(28)31)19-22-6-10-23(11-7-22)29(38)34-27-5-3-2-4-26(27)32/h2-13,33H,14-20,32H2,1H3,(H,34,38)/p+1
AuxInfo	1/1/N:29,1,2,9,10,5,6,7,8,3,4,11,12,25,26,27,28,31,30,24,15,14,13,18,19,16,17,20,23,21,22,36,32,37,35,33,34,39,38,40/E:(6,7)(8,9)(10,11)(12,13)/F:m/E:m/rA:74cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+NNN+NNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;d3;s4;;;s1;s2;d7;s8;s3d4;s5d6;s7d8;d9;d10s16;s11d12;;d19;s19;;s13;s19;s20;;s25;s26;;s14;s15;d22s26;s20s22s28;s21s22s30;s24s27s31;s16;s17s23;d21;d23;s18s29;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s29;s30;s30;s31;s31;s36;s36;s37;s32;s35;/rC:11.2882,-3.5056,0;10.4238,-4.0084,0;6.0841,-2.5047,0;6.9511,-1.0018,0;5.2134,-2.0023,0;6.0804,-.4995,0;-.2892,-3.3489,0;-1.9207,-2.7586,0;11.2908,-2.5056,0;9.5531,-3.5061,0;-.6312,-4.2941,0;-2.2627,-3.7038,0;6.9486,-2.0018,0;5.2072,-.9972,0;-.9357,-2.5859,0;10.4201,-2.0033,0;9.5468,-2.501,0;-1.6197,-4.4764,0;1.7371,0,0;1.7358,1.0056,0;2.6038,-.4989,0;3.4726,1.0054,0;7.8148,-2.5016,0;.8679,-.4978,0;.8679,1.5134,0;3.817,2.5999,0;0,1.0056,0;2.814,2.4976,0;-1.3157,-6.1816,0;4.341,-.4975,0;-.5954,-1.6456,0;4.224,1.6775,0;2.6012,1.5124,0;3.4748,.0022,0;;10.4227,-1.0033,0;8.6806,-2.0013,0;2.6037,-1.4989,0;7.8151,-3.5016,0;-1.9599,-5.4167,0;11.7213,-3.7555,0;10.4247,-4.5084,0;6.085,-3.0047,0;7.3844,-.7523,0;4.7813,-2.2538,0;6.0818,.0005,0;.2029,-3.2604,0;-2.2422,-2.3757,0;11.7241,-2.2561,0;9.1209,-3.7575,0;-.3079,-4.6756,0;-2.7552,-3.7901,0;1.1888,-.8813,0;.5468,-.8811,0;.5458,1.8958,0;1.19,1.8958,0;3.7146,3.0893,0;4.293,2.7529,0;-.4922,.9178,0;-.1728,1.4748,0;2.3169,2.5515,0;2.8156,2.9976,0;-1.6981,-6.5037,0;-.9333,-5.8594,0;-.9936,-6.564,0;4.0911,-.9306,0;4.5908,-.0644,0;-1.0656,-1.4755,0;-.1253,-1.8157,0;9.9903,-.7521,0;10.8564,-.7544,0;8.6805,-1.5013,0;4.7127,1.5719,0;-.4925,.0864,0;
Duplicates	CHEMBL5194192_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194000-0005194249/CHEMBL5194192_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194000-0005194249/CHEMBL5194192_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194000-0005194249/CHEMBL5194192_p7.sdf