CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5194529_p0 (2537143)

Formula C₃₁H₃₂N₆O₃

MW 536.63

InChIKey JRYSTMMUZUGAAW-ZYMSVLFVNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 72

Number_Heavy_Atoms 40

Number_Rings 6

Number_Bonds 77

Rotat_Bonds 8

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 9

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 9

Lipinski_Violations 1

XLogP3 0

XLogP 2.74

logP 3.0415

PSA 106.88

MR 162.183

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 16.30832

PM7_Total_Energy_ev -6241.13485

PM7_Electronic_Energy_ev -59818.20509

PM7_Dipole_Debye 8.79367

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.398

PM7_LUMO_Energy_ev -0.554

PM7_COSMO_Area_square_ang 539.12

PM7_COSMO_Volue_cubic_ang 640.34

PM7_Electron_Affinity_ev 0.554

PM7_Ionization_Energy_ev 8.398

PM7_Energy_Gap_ev 7.844

PM7_Global_Hardness_ev 3.922

PM7_Global_Softness_ev 0.25497195308516063

PM7_Chemical_Potential_ev -4.476

PM7_Electronigativity_ev 4.476

PM7_Back_Donation_Energy_ev -0.9805

PM7_Electrophilicity_ev 2.5541274859765424

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

SMILES c1ccc(c(c1)CN2C(=O)C3=C(CCN(C3)Cc4ccc(cc4)C(=O)Nc5ccccc5N)N6C2=NCC6)OC

Canonical_SMILES COc1ccccc1Cn1c(=O)c2CN(CCc2n2c1=NCC2)Cc1ccc(cc1)C(=O)Nc1ccccc1N

InChI 1/C31H32N6O3/c1-40-28-9-5-2-6-23(28)19-37-30(39)24-20-35(16-14-27(24)36-17-15-33-31(36)37)18-21-10-12-22(13-11-21)29(38)34-26-8-4-3-7-25(26)32/h2-13H,14-20,32H2,1H3,(H,34,38)/f/h34H

InChI_3D 1S/C31H32N6O3/c1-40-28-9-5-2-6-23(28)19-37-30(39)24-20-35(16-14-27(24)36-17-15-33-31(36)37)18-21-10-12-22(13-11-21)29(38)34-26-8-4-3-7-25(26)32/h2-13H,14-20,32H2,1H3,(H,34,38)

AuxInfo 1/1/N:29,1,2,3,4,7,10,11,12,8,9,5,6,25,26,27,28,30,31,24,14,13,15,19,16,17,20,18,23,21,22,36,32,37,35,33,34,39,38,40/E:(10,11)(12,13)/F:m/E:m/rA:72cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;d1;;;s1;d5;s6;s2;s3;s4;s5d6;s8d9;d7;d10;d11s16;d12s15;;d19;s19;;s13;s19;s20;;s25;s26;;s14;s15;d22s26;s20s22s28;s21s22s31;s24s27s30;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;/rC:6.0707,-2.5022,0;-7.8072,-3.5215,0;-6.9419,-4.0228,0;6.9395,-2.007,0;-3.4746,-1.0101,0;-2.6049,-2.5114,0;5.2046,-2.0024,0;-2.6048,-.5063,0;-1.7351,-2.0076,0;-7.8116,-2.5215,0;-6.0721,-3.519,0;6.9422,-1.0018,0;-3.4703,-2.0101,0;-1.7306,-1.0025,0;5.2072,-.9972,0;-6.9418,-2.0176,0;-6.0676,-2.5138,0;6.076,-.4918,0;1.7371,0,0;1.7358,1.0056,0;2.6038,-.4989,0;3.4726,1.0054,0;-4.3356,-2.5114,0;.8679,-.4978,0;.8679,1.5134,0;3.817,2.5999,0;0,1.0056,0;2.814,2.4976,0;6.946,1.0059,0;-.8653,-.5012,0;4.341,-.4975,0;4.224,1.6775,0;2.6012,1.5124,0;3.4748,.0022,0;;-6.9461,-1.0176,0;-5.2023,-2.0126,0;2.6037,-1.4989,0;-4.3341,-3.5114,0;6.0786,.5082,0;6.0694,-3.0022,0;-8.2399,-3.7721,0;-6.942,-4.5228,0;7.3715,-2.2587,0;-3.9083,-.7614,0;-2.605,-3.0114,0;4.7712,-2.2519,0;-2.607,-.0063,0;-1.3025,-2.2583,0;-8.2453,-2.2727,0;-5.6395,-3.7696,0;7.3766,-.7542,0;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;7.1948,.5723,0;7.3796,1.2548,0;6.6971,1.4396,0;-1.1159,-.0686,0;-.6147,-.9339,0;4.0911,-.9306,0;4.5908,-.0644,0;-6.5142,-.7658,0;-7.3802,-.7695,0;-5.203,-1.5126,0;

Duplicates CHEMBL5194529_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194500-0005194749/CHEMBL5194529_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194500-0005194749/CHEMBL5194529_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194500-0005194749/CHEMBL5194529_p0.sdf

Formula	C₃₁H₃₂N₆O₃
MW	536.63
InChIKey	JRYSTMMUZUGAAW-ZYMSVLFVNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	72
Number_Heavy_Atoms	40
Number_Rings	6
Number_Bonds	77
Rotat_Bonds	8
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	9
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	9
Lipinski_Violations	1
XLogP3	0
XLogP	2.74
logP	3.0415
PSA	106.88
MR	162.183
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	16.30832
PM7_Total_Energy_ev	-6241.13485
PM7_Electronic_Energy_ev	-59818.20509
PM7_Dipole_Debye	8.79367
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.398
PM7_LUMO_Energy_ev	-0.554
PM7_COSMO_Area_square_ang	539.12
PM7_COSMO_Volue_cubic_ang	640.34
PM7_Electron_Affinity_ev	0.554
PM7_Ionization_Energy_ev	8.398
PM7_Energy_Gap_ev	7.844
PM7_Global_Hardness_ev	3.922
PM7_Global_Softness_ev	0.25497195308516063
PM7_Chemical_Potential_ev	-4.476
PM7_Electronigativity_ev	4.476
PM7_Back_Donation_Energy_ev	-0.9805
PM7_Electrophilicity_ev	2.5541274859765424
OPENEYE_Name	~{N}-(2-aminophenyl)-4-[[(11~{R})-7-[(2-methoxyphenyl)methyl]-8-oxo-2,5,7,11-tetrazatricyclo[7.4.0.0^{2,6}]trideca-1(9),5-dien-11-yl]methyl]benzamide
SMILES	c1ccc(c(c1)CN2C(=O)C3=C(CCN(C3)Cc4ccc(cc4)C(=O)Nc5ccccc5N)N6C2=NCC6)OC
Canonical_SMILES	COc1ccccc1Cn1c(=O)c2CN(CCc2n2c1=NCC2)Cc1ccc(cc1)C(=O)Nc1ccccc1N
InChI	1/C31H32N6O3/c1-40-28-9-5-2-6-23(28)19-37-30(39)24-20-35(16-14-27(24)36-17-15-33-31(36)37)18-21-10-12-22(13-11-21)29(38)34-26-8-4-3-7-25(26)32/h2-13H,14-20,32H2,1H3,(H,34,38)/f/h34H
InChI_3D	1S/C31H32N6O3/c1-40-28-9-5-2-6-23(28)19-37-30(39)24-20-35(16-14-27(24)36-17-15-33-31(36)37)18-21-10-12-22(13-11-21)29(38)34-26-8-4-3-7-25(26)32/h2-13H,14-20,32H2,1H3,(H,34,38)
AuxInfo	1/1/N:29,1,2,3,4,7,10,11,12,8,9,5,6,25,26,27,28,30,31,24,14,13,15,19,16,17,20,18,23,21,22,36,32,37,35,33,34,39,38,40/E:(10,11)(12,13)/F:m/E:m/rA:72cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;d1;;;s1;d5;s6;s2;s3;s4;s5d6;s8d9;d7;d10;d11s16;d12s15;;d19;s19;;s13;s19;s20;;s25;s26;;s14;s15;d22s26;s20s22s28;s21s22s31;s24s27s30;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;/rC:6.0707,-2.5022,0;-7.8072,-3.5215,0;-6.9419,-4.0228,0;6.9395,-2.007,0;-3.4746,-1.0101,0;-2.6049,-2.5114,0;5.2046,-2.0024,0;-2.6048,-.5063,0;-1.7351,-2.0076,0;-7.8116,-2.5215,0;-6.0721,-3.519,0;6.9422,-1.0018,0;-3.4703,-2.0101,0;-1.7306,-1.0025,0;5.2072,-.9972,0;-6.9418,-2.0176,0;-6.0676,-2.5138,0;6.076,-.4918,0;1.7371,0,0;1.7358,1.0056,0;2.6038,-.4989,0;3.4726,1.0054,0;-4.3356,-2.5114,0;.8679,-.4978,0;.8679,1.5134,0;3.817,2.5999,0;0,1.0056,0;2.814,2.4976,0;6.946,1.0059,0;-.8653,-.5012,0;4.341,-.4975,0;4.224,1.6775,0;2.6012,1.5124,0;3.4748,.0022,0;;-6.9461,-1.0176,0;-5.2023,-2.0126,0;2.6037,-1.4989,0;-4.3341,-3.5114,0;6.0786,.5082,0;6.0694,-3.0022,0;-8.2399,-3.7721,0;-6.942,-4.5228,0;7.3715,-2.2587,0;-3.9083,-.7614,0;-2.605,-3.0114,0;4.7712,-2.2519,0;-2.607,-.0063,0;-1.3025,-2.2583,0;-8.2453,-2.2727,0;-5.6395,-3.7696,0;7.3766,-.7542,0;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;7.1948,.5723,0;7.3796,1.2548,0;6.6971,1.4396,0;-1.1159,-.0686,0;-.6147,-.9339,0;4.0911,-.9306,0;4.5908,-.0644,0;-6.5142,-.7658,0;-7.3802,-.7695,0;-5.203,-1.5126,0;
Duplicates	CHEMBL5194529_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194500-0005194749/CHEMBL5194529_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194500-0005194749/CHEMBL5194529_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194500-0005194749/CHEMBL5194529_p0.sdf