CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5192458_p0 (2534843)

Formula C₃₄H₃₂N₆O₂

MW 556.67

InChIKey UOVIZQCCTJMDPG-YLHGWYNBNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 74

Number_Heavy_Atoms 42

Number_Rings 7

Number_Bonds 80

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 3.93

logP 4.1861

PSA 97.65

MR 173.197

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 71.25329

PM7_Total_Energy_ev -6314.53403

PM7_Electronic_Energy_ev -62795.80475

PM7_Dipole_Debye 9.31245

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.22

PM7_LUMO_Energy_ev -0.817

PM7_COSMO_Area_square_ang 563.18

PM7_COSMO_Volue_cubic_ang 663.36

PM7_Electron_Affinity_ev 0.817

PM7_Ionization_Energy_ev 8.22

PM7_Energy_Gap_ev 7.403

PM7_Global_Hardness_ev 3.7015

PM7_Global_Softness_ev 0.270160745643658

PM7_Chemical_Potential_ev -4.5185

PM7_Electronigativity_ev 4.5185

PM7_Back_Donation_Energy_ev -0.925375

PM7_Electrophilicity_ev 2.75791466297447

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

SMILES c1ccc2cc(ccc2c1)CN3CC4=C(CC3)N5C(=NCC5)N(C4=O)Cc6ccc(cc6)C(=O)Nc7ccccc7N

Canonical_SMILES O=C(c1ccc(cc1)Cn1c(=O)c2CN(CCc2n2c1=NCC2)Cc1ccc2c(c1)cccc2)Nc1ccccc1N

InChI 1/C34H32N6O2/c35-29-7-3-4-8-30(29)37-32(41)26-13-9-23(10-14-26)21-40-33(42)28-22-38(17-15-31(28)39-18-16-36-34(39)40)20-24-11-12-25-5-1-2-6-27(25)19-24/h1-14,19H,15-18,20-22,35H2,(H,37,41)/f/h37H

InChI_3D 1S/C34H32N6O2/c35-29-7-3-4-8-30(29)37-32(41)26-13-9-23(10-14-26)21-40-33(42)28-22-38(17-15-31(28)39-18-16-36-34(39)40)20-24-11-12-25-5-1-2-6-27(25)19-24/h1-14,19H,15-18,20-22,35H2,(H,37,41)

AuxInfo 1/1/N:1,2,3,4,5,6,13,14,11,12,10,7,8,9,29,30,31,32,15,34,33,28,19,20,16,18,17,23,21,22,24,27,25,26,39,35,40,38,36,37,42,41/E:(9,10)(13,14)/F:m/E:m/rA:74cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;d3;s1;s2;;;;d7;d8;s9;s3;s4;;d5s7;d6s15s16;s8d9;s11d12;s10d15;d13;d14s21;;d23;s23;;s18;s23;s24;;s29;s30;s19;s20;d26s30;s24s26s32;s25s26s33;s28s31s34;s21;s22s27;d25;d27;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s28;s28;s29;s29;s30;s30;s31;s31;s32;s32;s33;s33;s34;s34;s39;s39;s40;/rC:-5.203,-2.0144,0;-5.2041,-1.0087,0;11.2882,-3.5056,0;10.4238,-4.0084,0;-4.3345,-2.5112,0;-4.3368,-.4999,0;-2.5986,-2.5103,0;6.0841,-2.5047,0;6.9511,-1.0018,0;-1.7282,-2.0082,0;5.2134,-2.0023,0;6.0804,-.4995,0;11.2908,-2.5056,0;9.5531,-3.5061,0;-2.6035,-.499,0;-3.4659,-2.0124,0;-3.4683,-1.0067,0;6.9486,-2.0018,0;5.2072,-.9972,0;-1.7306,-1.0025,0;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;-5.6353,-2.2655,0;-5.6381,-.7604,0;11.7213,-3.7555,0;10.4247,-4.5084,0;-4.3341,-3.0112,0;-4.3374,.0001,0;-2.5981,-3.0103,0;6.085,-3.0047,0;7.3844,-.7523,0;-1.2949,-2.2577,0;4.7813,-2.2538,0;6.0818,.0005,0;11.7241,-2.2561,0;9.1209,-3.7575,0;-2.6054,.001,0;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 CHEMBL5192458_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192250-0005192499/CHEMBL5192458_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192250-0005192499/CHEMBL5192458_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192250-0005192499/CHEMBL5192458_p0.sdf

Formula	C₃₄H₃₂N₆O₂
MW	556.67
InChIKey	UOVIZQCCTJMDPG-YLHGWYNBNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	74
Number_Heavy_Atoms	42
Number_Rings	7
Number_Bonds	80
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	3.93
logP	4.1861
PSA	97.65
MR	173.197
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	71.25329
PM7_Total_Energy_ev	-6314.53403
PM7_Electronic_Energy_ev	-62795.80475
PM7_Dipole_Debye	9.31245
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.22
PM7_LUMO_Energy_ev	-0.817
PM7_COSMO_Area_square_ang	563.18
PM7_COSMO_Volue_cubic_ang	663.36
PM7_Electron_Affinity_ev	0.817
PM7_Ionization_Energy_ev	8.22
PM7_Energy_Gap_ev	7.403
PM7_Global_Hardness_ev	3.7015
PM7_Global_Softness_ev	0.270160745643658
PM7_Chemical_Potential_ev	-4.5185
PM7_Electronigativity_ev	4.5185
PM7_Back_Donation_Energy_ev	-0.925375
PM7_Electrophilicity_ev	2.75791466297447
OPENEYE_Name	~{N}-(2-aminophenyl)-4-[[(11~{R})-11-(2-naphthylmethyl)-8-oxo-2,5,7,11-tetrazatricyclo[7.4.0.0^{2,6}]trideca-1(9),5-dien-7-yl]methyl]benzamide
SMILES	c1ccc2cc(ccc2c1)CN3CC4=C(CC3)N5C(=NCC5)N(C4=O)Cc6ccc(cc6)C(=O)Nc7ccccc7N
Canonical_SMILES	O=C(c1ccc(cc1)Cn1c(=O)c2CN(CCc2n2c1=NCC2)Cc1ccc2c(c1)cccc2)Nc1ccccc1N
InChI	1/C34H32N6O2/c35-29-7-3-4-8-30(29)37-32(41)26-13-9-23(10-14-26)21-40-33(42)28-22-38(17-15-31(28)39-18-16-36-34(39)40)20-24-11-12-25-5-1-2-6-27(25)19-24/h1-14,19H,15-18,20-22,35H2,(H,37,41)/f/h37H
InChI_3D	1S/C34H32N6O2/c35-29-7-3-4-8-30(29)37-32(41)26-13-9-23(10-14-26)21-40-33(42)28-22-38(17-15-31(28)39-18-16-36-34(39)40)20-24-11-12-25-5-1-2-6-27(25)19-24/h1-14,19H,15-18,20-22,35H2,(H,37,41)
AuxInfo	1/1/N:1,2,3,4,5,6,13,14,11,12,10,7,8,9,29,30,31,32,15,34,33,28,19,20,16,18,17,23,21,22,24,27,25,26,39,35,40,38,36,37,42,41/E:(9,10)(13,14)/F:m/E:m/rA:74cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;d3;s1;s2;;;;d7;d8;s9;s3;s4;;d5s7;d6s15s16;s8d9;s11d12;s10d15;d13;d14s21;;d23;s23;;s18;s23;s24;;s29;s30;s19;s20;d26s30;s24s26s32;s25s26s33;s28s31s34;s21;s22s27;d25;d27;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s28;s28;s29;s29;s30;s30;s31;s31;s32;s32;s33;s33;s34;s34;s39;s39;s40;/rC:-5.203,-2.0144,0;-5.2041,-1.0087,0;11.2882,-3.5056,0;10.4238,-4.0084,0;-4.3345,-2.5112,0;-4.3368,-.4999,0;-2.5986,-2.5103,0;6.0841,-2.5047,0;6.9511,-1.0018,0;-1.7282,-2.0082,0;5.2134,-2.0023,0;6.0804,-.4995,0;11.2908,-2.5056,0;9.5531,-3.5061,0;-2.6035,-.499,0;-3.4659,-2.0124,0;-3.4683,-1.0067,0;6.9486,-2.0018,0;5.2072,-.9972,0;-1.7306,-1.0025,0;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;-5.6353,-2.2655,0;-5.6381,-.7604,0;11.7213,-3.7555,0;10.4247,-4.5084,0;-4.3341,-3.0112,0;-4.3374,.0001,0;-2.5981,-3.0103,0;6.085,-3.0047,0;7.3844,-.7523,0;-1.2949,-2.2577,0;4.7813,-2.2538,0;6.0818,.0005,0;11.7241,-2.2561,0;9.1209,-3.7575,0;-2.6054,.001,0;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	CHEMBL5192458_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192250-0005192499/CHEMBL5192458_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192250-0005192499/CHEMBL5192458_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192250-0005192499/CHEMBL5192458_p0.sdf