CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5188569_p0 (2530552)

Formula C₃₀H₃₀N₆O₂

MW 506.61

InChIKey FNYAYVCCDVPVGG-NSJMMFDCNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 68

Number_Heavy_Atoms 38

Number_Rings 6

Number_Bonds 73

Rotat_Bonds 7

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 8

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 8

Lipinski_Violations 1

XLogP3 0

XLogP 2.88

logP 3.0329

PSA 97.65

MR 155.691

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 53.19176

PM7_Total_Energy_ev -5796.3311

PM7_Electronic_Energy_ev -56187.44536

PM7_Dipole_Debye 9.787

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.183

PM7_LUMO_Energy_ev -0.387

PM7_COSMO_Area_square_ang 517.68

PM7_COSMO_Volue_cubic_ang 605.82

PM7_Electron_Affinity_ev 0.387

PM7_Ionization_Energy_ev 8.183

PM7_Energy_Gap_ev 7.796

PM7_Global_Hardness_ev 3.898

PM7_Global_Softness_ev 0.2565418163160595

PM7_Chemical_Potential_ev -4.285

PM7_Electronigativity_ev 4.285

PM7_Back_Donation_Energy_ev -0.9745

PM7_Electrophilicity_ev 2.35521100564392

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

SMILES c1ccc(cc1)CN2CC3=C(CC2)N4C(=NCC4)N(C3=O)Cc5ccc(cc5)C(=O)Nc6ccccc6N

Canonical_SMILES O=C(c1ccc(cc1)Cn1c(=O)c2CN(CCc2n2c1=NCC2)Cc1ccccc1)Nc1ccccc1N

InChI 1/C30H30N6O2/c31-25-8-4-5-9-26(25)33-28(37)23-12-10-22(11-13-23)19-36-29(38)24-20-34(18-21-6-2-1-3-7-21)16-14-27(24)35-17-15-32-30(35)36/h1-13H,14-20,31H2,(H,33,37)/f/h33H

InChI_3D 1S/C30H30N6O2/c31-25-8-4-5-9-26(25)33-28(37)23-12-10-22(11-13-23)19-36-29(38)24-20-34(18-21-6-2-1-3-7-21)16-14-27(24)35-17-15-32-30(35)36/h1-13H,14-20,31H2,(H,33,37)

AuxInfo 1/1/N:1,2,3,4,5,8,9,12,13,10,11,6,7,25,26,27,28,30,29,24,15,16,14,19,17,18,20,23,21,22,35,31,36,34,32,33,38,37/E:(2,3)(6,7)(10,11)(12,13)/F:m/E:m/rA:68cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;d4;;;s2;d3;d6;s7;s4;s5;s6d7;d8s9;s10d11;d12;d13s17;;d19;s19;;s14;s19;s20;;s25;s26;s16;s15;d22s26;s20s22s28;s21s22s29;s24s27s30;s17;s18s23;d21;d23;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s30;s30;s35;s35;s36;/rC:-3.4703,-2.0101,0;-3.4746,-1.0101,0;-2.6049,-2.5114,0;11.2882,-3.5056,0;10.4238,-4.0084,0;6.0841,-2.5047,0;6.9511,-1.0018,0;-2.6048,-.5063,0;-1.7351,-2.0076,0;5.2134,-2.0023,0;6.0804,-.4995,0;11.2908,-2.5056,0;9.5531,-3.5061,0;6.9486,-2.0018,0;-1.7306,-1.0025,0;5.2072,-.9972,0;10.4201,-2.0033,0;9.5468,-2.501,0;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;4.341,-.4975,0;-.8653,-.5012,0;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;-3.9029,-2.2607,0;-3.9083,-.7614,0;-2.605,-3.0114,0;11.7213,-3.7555,0;10.4247,-4.5084,0;6.085,-3.0047,0;7.3844,-.7523,0;-2.607,-.0063,0;-1.3025,-2.2583,0;4.7813,-2.2538,0;6.0818,.0005,0;11.7241,-2.2561,0;9.1209,-3.7575,0;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;4.0911,-.9306,0;4.5908,-.0644,0;-1.1159,-.0686,0;-.6147,-.9339,0;9.9903,-.7521,0;10.8564,-.7544,0;8.6805,-1.5013,0;

Duplicates CHEMBL5188569_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188500-0005188749/CHEMBL5188569_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188500-0005188749/CHEMBL5188569_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188500-0005188749/CHEMBL5188569_p0.sdf

Formula	C₃₀H₃₀N₆O₂
MW	506.61
InChIKey	FNYAYVCCDVPVGG-NSJMMFDCNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	68
Number_Heavy_Atoms	38
Number_Rings	6
Number_Bonds	73
Rotat_Bonds	7
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	8
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	8
Lipinski_Violations	1
XLogP3	0
XLogP	2.88
logP	3.0329
PSA	97.65
MR	155.691
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	53.19176
PM7_Total_Energy_ev	-5796.3311
PM7_Electronic_Energy_ev	-56187.44536
PM7_Dipole_Debye	9.787
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.183
PM7_LUMO_Energy_ev	-0.387
PM7_COSMO_Area_square_ang	517.68
PM7_COSMO_Volue_cubic_ang	605.82
PM7_Electron_Affinity_ev	0.387
PM7_Ionization_Energy_ev	8.183
PM7_Energy_Gap_ev	7.796
PM7_Global_Hardness_ev	3.898
PM7_Global_Softness_ev	0.2565418163160595
PM7_Chemical_Potential_ev	-4.285
PM7_Electronigativity_ev	4.285
PM7_Back_Donation_Energy_ev	-0.9745
PM7_Electrophilicity_ev	2.35521100564392
OPENEYE_Name	~{N}-(2-aminophenyl)-4-[[(11~{R})-11-benzyl-8-oxo-2,5,7,11-tetrazatricyclo[7.4.0.0^{2,6}]trideca-1(9),5-dien-7-yl]methyl]benzamide
SMILES	c1ccc(cc1)CN2CC3=C(CC2)N4C(=NCC4)N(C3=O)Cc5ccc(cc5)C(=O)Nc6ccccc6N
Canonical_SMILES	O=C(c1ccc(cc1)Cn1c(=O)c2CN(CCc2n2c1=NCC2)Cc1ccccc1)Nc1ccccc1N
InChI	1/C30H30N6O2/c31-25-8-4-5-9-26(25)33-28(37)23-12-10-22(11-13-23)19-36-29(38)24-20-34(18-21-6-2-1-3-7-21)16-14-27(24)35-17-15-32-30(35)36/h1-13H,14-20,31H2,(H,33,37)/f/h33H
InChI_3D	1S/C30H30N6O2/c31-25-8-4-5-9-26(25)33-28(37)23-12-10-22(11-13-23)19-36-29(38)24-20-34(18-21-6-2-1-3-7-21)16-14-27(24)35-17-15-32-30(35)36/h1-13H,14-20,31H2,(H,33,37)
AuxInfo	1/1/N:1,2,3,4,5,8,9,12,13,10,11,6,7,25,26,27,28,30,29,24,15,16,14,19,17,18,20,23,21,22,35,31,36,34,32,33,38,37/E:(2,3)(6,7)(10,11)(12,13)/F:m/E:m/rA:68cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;d4;;;s2;d3;d6;s7;s4;s5;s6d7;d8s9;s10d11;d12;d13s17;;d19;s19;;s14;s19;s20;;s25;s26;s16;s15;d22s26;s20s22s28;s21s22s29;s24s27s30;s17;s18s23;d21;d23;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s30;s30;s35;s35;s36;/rC:-3.4703,-2.0101,0;-3.4746,-1.0101,0;-2.6049,-2.5114,0;11.2882,-3.5056,0;10.4238,-4.0084,0;6.0841,-2.5047,0;6.9511,-1.0018,0;-2.6048,-.5063,0;-1.7351,-2.0076,0;5.2134,-2.0023,0;6.0804,-.4995,0;11.2908,-2.5056,0;9.5531,-3.5061,0;6.9486,-2.0018,0;-1.7306,-1.0025,0;5.2072,-.9972,0;10.4201,-2.0033,0;9.5468,-2.501,0;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;4.341,-.4975,0;-.8653,-.5012,0;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;-3.9029,-2.2607,0;-3.9083,-.7614,0;-2.605,-3.0114,0;11.7213,-3.7555,0;10.4247,-4.5084,0;6.085,-3.0047,0;7.3844,-.7523,0;-2.607,-.0063,0;-1.3025,-2.2583,0;4.7813,-2.2538,0;6.0818,.0005,0;11.7241,-2.2561,0;9.1209,-3.7575,0;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;4.0911,-.9306,0;4.5908,-.0644,0;-1.1159,-.0686,0;-.6147,-.9339,0;9.9903,-.7521,0;10.8564,-.7544,0;8.6805,-1.5013,0;
Duplicates	CHEMBL5188569_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188500-0005188749/CHEMBL5188569_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188500-0005188749/CHEMBL5188569_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188500-0005188749/CHEMBL5188569_p0.sdf