CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5192458_p7 (2534844)

Formula C₃₄H₃₄N₆O₂

MW 558.68

InChIKey UOVIZQCCTJMDPG-XVTGIQJBNA-P

Entry_Date 2023-09-01

Net_Charge 2

Number_Atoms 76

Number_Heavy_Atoms 42

Number_Rings 7

Number_Bonds 82

Rotat_Bonds 7

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 8

HB_Donor 3

HB_Acceptor 2

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 8

Lipinski_Violations 1

XLogP3 0

XLogP 3.93

logP 4.6145

PSA 110.34

MR 175.122

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 402.9381

PM7_Total_Energy_ev -6326.7582

PM7_Electronic_Energy_ev -64079.65838

PM7_Dipole_Debye 25.39942

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.632

PM7_LUMO_Energy_ev -7.329

PM7_COSMO_Area_square_ang 567.38

PM7_COSMO_Volue_cubic_ang 672.69

PM7_Electron_Affinity_ev 7.329

PM7_Ionization_Energy_ev 11.632

PM7_Energy_Gap_ev 4.303

PM7_Global_Hardness_ev 2.1515

PM7_Global_Softness_ev 0.46479200557750405

PM7_Chemical_Potential_ev -9.4805

PM7_Electronigativity_ev 9.4805

PM7_Back_Donation_Energy_ev -0.537875

PM7_Electrophilicity_ev 20.8877249012317

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

SMILES c1ccc2cc(ccc2c1)C[NH+]3CC4=C(CC3)N5C(=[NH+]CC5)N(C4=O)Cc6ccc(cc6)C(=O)Nc7ccccc7N

Canonical_SMILES O=C(c1ccc(cc1)Cn1c(=O)c2C[N@H+](CCc2n2c1=[NH]CC2)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)/p+2/fC34H34N6O2/h36-38H/q+2

InChI_3D 1S/C34H33N6O2/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/h1-14,19,36H,15-18,20-22,35H2,(H,37,41)/p+1

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:76cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+NNN+NNOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s35;s38;/rC:-2.9438,-5.594,0;-3.5915,-4.8247,0;11.2882,-3.5056,0;10.4238,-4.0084,0;-1.9592,-5.4159,0;-3.2546,-3.8772,0;-.6306,-4.2987,0;6.0841,-2.5047,0;6.9511,-1.0018,0;-.287,-3.3545,0;5.2134,-2.0023,0;6.0804,-.4995,0;11.2908,-2.5056,0;9.5531,-3.5061,0;-1.9279,-2.7618,0;-1.6149,-4.4753,0;-2.2636,-3.7067,0;6.9486,-2.0018,0;5.2072,-.9972,0;-.9357,-2.5859,0;10.4201,-2.0033,0;9.5468,-2.501,0;1.7371,0,0;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;-.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;-3.1133,-6.0644,0;-4.0835,-4.9137,0;11.7213,-3.7555,0;10.4247,-4.5084,0;-1.6373,-5.7985,0;-3.5766,-3.4947,0;-.3086,-4.6813,0;6.085,-3.0047,0;7.3844,-.7523,0;.2053,-3.2669,0;4.7813,-2.2538,0;6.0818,.0005,0;11.7241,-2.2561,0;9.1209,-3.7575,0;-2.2509,-2.3801,0;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;-1.0656,-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 CHEMBL5192458_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192250-0005192499/CHEMBL5192458_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192250-0005192499/CHEMBL5192458_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192250-0005192499/CHEMBL5192458_p7.sdf

Formula	C₃₄H₃₄N₆O₂
MW	558.68
InChIKey	UOVIZQCCTJMDPG-XVTGIQJBNA-P
Entry_Date	2023-09-01
Net_Charge	2
Number_Atoms	76
Number_Heavy_Atoms	42
Number_Rings	7
Number_Bonds	82
Rotat_Bonds	7
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	8
HB_Donor	3
HB_Acceptor	2
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	8
Lipinski_Violations	1
XLogP3	0
XLogP	3.93
logP	4.6145
PSA	110.34
MR	175.122
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	402.9381
PM7_Total_Energy_ev	-6326.7582
PM7_Electronic_Energy_ev	-64079.65838
PM7_Dipole_Debye	25.39942
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.632
PM7_LUMO_Energy_ev	-7.329
PM7_COSMO_Area_square_ang	567.38
PM7_COSMO_Volue_cubic_ang	672.69
PM7_Electron_Affinity_ev	7.329
PM7_Ionization_Energy_ev	11.632
PM7_Energy_Gap_ev	4.303
PM7_Global_Hardness_ev	2.1515
PM7_Global_Softness_ev	0.46479200557750405
PM7_Chemical_Potential_ev	-9.4805
PM7_Electronigativity_ev	9.4805
PM7_Back_Donation_Energy_ev	-0.537875
PM7_Electrophilicity_ev	20.8877249012317
OPENEYE_Name	~{N}-(2-aminophenyl)-4-[[(11~{R})-11-(2-naphthylmethyl)-8-oxo-2,7-diaza-5,11-diazoniatricyclo[7.4.0.0^{2,6}]trideca-1(9),5-dien-7-yl]methyl]benzamide
SMILES	c1ccc2cc(ccc2c1)C[NH+]3CC4=C(CC3)N5C(=[NH+]CC5)N(C4=O)Cc6ccc(cc6)C(=O)Nc7ccccc7N
Canonical_SMILES	O=C(c1ccc(cc1)Cn1c(=O)c2C[N@H+](CCc2n2c1=[NH]CC2)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)/p+2/fC34H34N6O2/h36-38H/q+2
InChI_3D	1S/C34H33N6O2/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/h1-14,19,36H,15-18,20-22,35H2,(H,37,41)/p+1
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:76cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+NNN+NNOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s35;s38;/rC:-2.9438,-5.594,0;-3.5915,-4.8247,0;11.2882,-3.5056,0;10.4238,-4.0084,0;-1.9592,-5.4159,0;-3.2546,-3.8772,0;-.6306,-4.2987,0;6.0841,-2.5047,0;6.9511,-1.0018,0;-.287,-3.3545,0;5.2134,-2.0023,0;6.0804,-.4995,0;11.2908,-2.5056,0;9.5531,-3.5061,0;-1.9279,-2.7618,0;-1.6149,-4.4753,0;-2.2636,-3.7067,0;6.9486,-2.0018,0;5.2072,-.9972,0;-.9357,-2.5859,0;10.4201,-2.0033,0;9.5468,-2.501,0;1.7371,0,0;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;-.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;-3.1133,-6.0644,0;-4.0835,-4.9137,0;11.7213,-3.7555,0;10.4247,-4.5084,0;-1.6373,-5.7985,0;-3.5766,-3.4947,0;-.3086,-4.6813,0;6.085,-3.0047,0;7.3844,-.7523,0;.2053,-3.2669,0;4.7813,-2.2538,0;6.0818,.0005,0;11.7241,-2.2561,0;9.1209,-3.7575,0;-2.2509,-2.3801,0;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;-1.0656,-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	CHEMBL5192458_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192250-0005192499/CHEMBL5192458_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192250-0005192499/CHEMBL5192458_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192250-0005192499/CHEMBL5192458_p7.sdf