CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5187674_p0 (2529597)

Formula C₃₁H₃₀N₈O₂

MW 546.63

InChIKey FMKBNPVITRJIOD-XWQTZBKQNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 71

Number_Heavy_Atoms 41

Number_Rings 7

Number_Bonds 77

Rotat_Bonds 7

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 10

HB_Donor 3

HB_Acceptor 3

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 10

Lipinski_Violations 1

XLogP3 0

XLogP 2.5

logP 2.9092

PSA 126.33

MR 165.342

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 84.5542

PM7_Total_Energy_ev -6291.17261

PM7_Electronic_Energy_ev -62872.98646

PM7_Dipole_Debye 9.647

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.201

PM7_LUMO_Energy_ev -0.447

PM7_COSMO_Area_square_ang 546.5

PM7_COSMO_Volue_cubic_ang 639.54

PM7_Electron_Affinity_ev 0.447

PM7_Ionization_Energy_ev 8.201

PM7_Energy_Gap_ev 7.754

PM7_Global_Hardness_ev 3.877

PM7_Global_Softness_ev 0.25793139025019346

PM7_Chemical_Potential_ev -4.324

PM7_Electronigativity_ev 4.324

PM7_Back_Donation_Energy_ev -0.96925

PM7_Electrophilicity_ev 2.4112685065772506

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

SMILES c1ccc2c(c1)nc([nH]2)CN3CC4=C(CC3)N5C(=NCC5)N(C4=O)Cc6ccc(cc6)C(=O)Nc7ccccc7N

Canonical_SMILES O=C(c1ccc(cc1)Cn1c(=O)c2CN(CCc2n2c1=NCC2)Cc1nc2c([nH]1)cccc2)Nc1ccccc1N

InChI 1/C31H30N8O2/c32-23-5-1-2-6-24(23)36-29(40)21-11-9-20(10-12-21)17-39-30(41)22-18-37(15-13-27(22)38-16-14-33-31(38)39)19-28-34-25-7-3-4-8-26(25)35-28/h1-12H,13-19,32H2,(H,34,35)(H,36,40)/f/h34,36H

InChI_3D 1S/C31H30N8O2/c32-23-5-1-2-6-24(23)36-29(40)21-11-9-20(10-12-21)17-39-30(41)22-18-37(15-13-27(22)38-16-14-33-31(38)39)19-28-34-25-7-3-4-8-26(25)35-28/h1-12H,13-19,32H2,(H,34,35)(H,36,40)

AuxInfo 1/1/N:3,4,1,2,11,12,9,10,7,8,5,6,26,27,28,29,30,25,31,14,13,20,17,18,15,16,21,19,24,22,23,38,33,32,34,39,37,35,36,41,40/E:(3,4)(7,8)(9,10)(11,12)(25,26)(34,35)/F:3,4,2,1,11,12,10,9,7,8,5,6,26,27,28,29,30,25,31,14,13,20,17,18,16,15,21,19,24,22,23,38,33,34,32,39,37,35,36,41,40/E:(9,10)(11,12)/rA:71cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;d3;;;d5;s6;s1;s2;s3;s4;s5d6;s7d8;d9;d10s15;d11;d12s17;;;d20;s20;;s13;s20;s21;;s26;s27;s14;s19;s15d19;d23s27;s16s19;s21s23s29;s22s23s30;s25s28s31;s17;s18s24;d22;d24;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s30;s30;s31;s31;s34;s38;s38;s39;/rC:-4.3223,-3.0838,0;-4.8264,-2.2134,0;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;-3.3216,-3.0796,0;-4.3298,-1.3389,0;11.2908,-2.5056,0;9.5531,-3.5061,0;6.9486,-2.0018,0;5.2072,-.9972,0;-2.8194,-2.2149,0;-3.3241,-1.3434,0;10.4201,-2.0033,0;9.5468,-2.501,0;-1.7306,-1.0025,0;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;-1.8346,-2.0042,0;4.224,1.6775,0;-2.6512,-.5942,0;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;-4.5711,-3.5175,0;-5.3264,-2.2156,0;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;-3.0713,-3.5125,0;-4.5804,-.9062,0;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;-2.7558,-.1053,0;9.9903,-.7521,0;10.8564,-.7544,0;8.6805,-1.5013,0;

Duplicates CHEMBL5187674_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187500-0005187749/CHEMBL5187674_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187500-0005187749/CHEMBL5187674_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187500-0005187749/CHEMBL5187674_p0.sdf

Formula	C₃₁H₃₀N₈O₂
MW	546.63
InChIKey	FMKBNPVITRJIOD-XWQTZBKQNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	71
Number_Heavy_Atoms	41
Number_Rings	7
Number_Bonds	77
Rotat_Bonds	7
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	10
HB_Donor	3
HB_Acceptor	3
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	10
Lipinski_Violations	1
XLogP3	0
XLogP	2.5
logP	2.9092
PSA	126.33
MR	165.342
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	84.5542
PM7_Total_Energy_ev	-6291.17261
PM7_Electronic_Energy_ev	-62872.98646
PM7_Dipole_Debye	9.647
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.201
PM7_LUMO_Energy_ev	-0.447
PM7_COSMO_Area_square_ang	546.5
PM7_COSMO_Volue_cubic_ang	639.54
PM7_Electron_Affinity_ev	0.447
PM7_Ionization_Energy_ev	8.201
PM7_Energy_Gap_ev	7.754
PM7_Global_Hardness_ev	3.877
PM7_Global_Softness_ev	0.25793139025019346
PM7_Chemical_Potential_ev	-4.324
PM7_Electronigativity_ev	4.324
PM7_Back_Donation_Energy_ev	-0.96925
PM7_Electrophilicity_ev	2.4112685065772506
OPENEYE_Name	~{N}-(2-aminophenyl)-4-[[(11~{S})-11-(1~{H}-benzimidazol-2-ylmethyl)-8-oxo-2,5,7,11-tetrazatricyclo[7.4.0.0^{2,6}]trideca-1(9),5-dien-7-yl]methyl]benzamide
SMILES	c1ccc2c(c1)nc([nH]2)CN3CC4=C(CC3)N5C(=NCC5)N(C4=O)Cc6ccc(cc6)C(=O)Nc7ccccc7N
Canonical_SMILES	O=C(c1ccc(cc1)Cn1c(=O)c2CN(CCc2n2c1=NCC2)Cc1nc2c([nH]1)cccc2)Nc1ccccc1N
InChI	1/C31H30N8O2/c32-23-5-1-2-6-24(23)36-29(40)21-11-9-20(10-12-21)17-39-30(41)22-18-37(15-13-27(22)38-16-14-33-31(38)39)19-28-34-25-7-3-4-8-26(25)35-28/h1-12H,13-19,32H2,(H,34,35)(H,36,40)/f/h34,36H
InChI_3D	1S/C31H30N8O2/c32-23-5-1-2-6-24(23)36-29(40)21-11-9-20(10-12-21)17-39-30(41)22-18-37(15-13-27(22)38-16-14-33-31(38)39)19-28-34-25-7-3-4-8-26(25)35-28/h1-12H,13-19,32H2,(H,34,35)(H,36,40)
AuxInfo	1/1/N:3,4,1,2,11,12,9,10,7,8,5,6,26,27,28,29,30,25,31,14,13,20,17,18,15,16,21,19,24,22,23,38,33,32,34,39,37,35,36,41,40/E:(3,4)(7,8)(9,10)(11,12)(25,26)(34,35)/F:3,4,2,1,11,12,10,9,7,8,5,6,26,27,28,29,30,25,31,14,13,20,17,18,16,15,21,19,24,22,23,38,33,34,32,39,37,35,36,41,40/E:(9,10)(11,12)/rA:71cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;d3;;;d5;s6;s1;s2;s3;s4;s5d6;s7d8;d9;d10s15;d11;d12s17;;;d20;s20;;s13;s20;s21;;s26;s27;s14;s19;s15d19;d23s27;s16s19;s21s23s29;s22s23s30;s25s28s31;s17;s18s24;d22;d24;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s30;s30;s31;s31;s34;s38;s38;s39;/rC:-4.3223,-3.0838,0;-4.8264,-2.2134,0;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;-3.3216,-3.0796,0;-4.3298,-1.3389,0;11.2908,-2.5056,0;9.5531,-3.5061,0;6.9486,-2.0018,0;5.2072,-.9972,0;-2.8194,-2.2149,0;-3.3241,-1.3434,0;10.4201,-2.0033,0;9.5468,-2.501,0;-1.7306,-1.0025,0;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;-1.8346,-2.0042,0;4.224,1.6775,0;-2.6512,-.5942,0;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;-4.5711,-3.5175,0;-5.3264,-2.2156,0;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;-3.0713,-3.5125,0;-4.5804,-.9062,0;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;-2.7558,-.1053,0;9.9903,-.7521,0;10.8564,-.7544,0;8.6805,-1.5013,0;
Duplicates	CHEMBL5187674_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187500-0005187749/CHEMBL5187674_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187500-0005187749/CHEMBL5187674_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187500-0005187749/CHEMBL5187674_p0.sdf