CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5190616_p7 (2532860)

Formula C₃₁H₃₀ClF₃N₆O₂

MW 611.07

InChIKey DQYXHVBQEJHKRU-LEEBTZQJNA-P

Entry_Date 2023-09-01

Net_Charge 2

Number_Atoms 73

Number_Heavy_Atoms 43

Number_Rings 6

Number_Bonds 78

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 4.41

logP 5.1335

PSA 110.34

MR 167.628

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 229.15065

PM7_Total_Energy_ev -7568.72653

PM7_Electronic_Energy_ev -70902.28755

PM7_Dipole_Debye 29.56308

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.646

PM7_LUMO_Energy_ev -7.503

PM7_COSMO_Area_square_ang 575.05

PM7_COSMO_Volue_cubic_ang 682.82

PM7_Electron_Affinity_ev 7.503

PM7_Ionization_Energy_ev 11.646

PM7_Energy_Gap_ev 4.143

PM7_Global_Hardness_ev 2.0715

PM7_Global_Softness_ev 0.48274197441467537

PM7_Chemical_Potential_ev -9.5745

PM7_Electronigativity_ev 9.5745

PM7_Back_Donation_Energy_ev -0.517875

PM7_Electrophilicity_ev 22.126731897175958

OPENEYE_Name ~{N}-(2-aminophenyl)-4-[[(11~{R})-11-[[4-chloro-3-(trifluoromethyl)phenyl]methyl]-8-oxo-2,7-diaza-5,11-diazoniatricyclo[7.4.0.0^{2,6}]trideca-1(9),5-dien-7-yl]methyl]benzamide

SMILES c1ccc(c(c1)N)NC(=O)c2ccc(cc2)CN3C(=O)C4=C(CC[NH+](C4)Cc5ccc(c(c5)C(F)(F)F)Cl)N6C3=[NH+]CC6

Canonical_SMILES O=C(c1ccc(cc1)Cn1c(=O)c2C[N@H+](CCc2n2c1=[NH]CC2)Cc1ccc(c(c1)C(F)(F)F)Cl)Nc1ccccc1N

InChI 1/C31H28ClF3N6O2/c32-24-10-7-20(15-23(24)31(33,34)35)16-39-13-11-27-22(18-39)29(43)41(30-37-12-14-40(27)30)17-19-5-8-21(9-6-19)28(42)38-26-4-2-1-3-25(26)36/h1-10,15H,11-14,16-18,36H2,(H,38,42)/p+2/fC31H30ClF3N6O2/h37-39H/q+2

InChI_3D 1S/C31H29ClF3N6O2/c32-24-10-7-20(15-23(24)31(33,34)35)16-39-13-11-27-22(18-39)29(43)41(30-37-12-14-40(27)30)17-19-5-8-21(9-6-19)28(42)38-26-4-2-1-3-25(26)36/h1-10,15,37H,11-14,16-18,36H2,(H,38,42)/p+1

AuxInfo 1/1/N:1,2,8,9,5,6,7,3,4,10,25,26,27,28,11,30,29,24,13,14,12,19,15,18,16,17,20,23,21,22,31,43,40,41,42,36,32,37,35,33,34,39,38/E:(5,6)(8,9)(33,34,35)/F:m/E:m/rA:73cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+NNN+NNOOFFFClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;d3;s4;;s1;s2;d7;;s3d4;s5d6;s7d11;s11;d8;d9s16;s10d15;;d19;s19;;s12;s19;s20;;s25;s26;s13;s14;s15;d22s26;s20s22s28;s21s22s29;s24s27s30;s16;s17s23;d21;d23;s31;s31;s31;s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s30;s30;s36;s36;s37;s32;s35;/rC: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;-.2892,-3.3489,0;11.2908,-2.5056,0;9.5531,-3.5061,0;-.6312,-4.2941,0;-1.9207,-2.7586,0;6.9486,-2.0018,0;5.2072,-.9972,0;-.9357,-2.5859,0;-2.2627,-3.7038,0;10.4201,-2.0033,0;9.5468,-2.501,0;-1.6197,-4.4764,0;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;-3.2477,-3.8764,0;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;-3.0751,-4.8614,0;-3.4203,-2.8914,0;-4.2327,-4.049,0;-1.9599,-5.4167,0;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;.2029,-3.2604,0;11.7241,-2.2561,0;9.1209,-3.7575,0;-.3079,-4.6756,0;-2.2422,-2.3757,0;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 CHEMBL5190616_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190500-0005190749/CHEMBL5190616_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190500-0005190749/CHEMBL5190616_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190500-0005190749/CHEMBL5190616_p7.sdf

Formula	C₃₁H₃₀ClF₃N₆O₂
MW	611.07
InChIKey	DQYXHVBQEJHKRU-LEEBTZQJNA-P
Entry_Date	2023-09-01
Net_Charge	2
Number_Atoms	73
Number_Heavy_Atoms	43
Number_Rings	6
Number_Bonds	78
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	4.41
logP	5.1335
PSA	110.34
MR	167.628
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	229.15065
PM7_Total_Energy_ev	-7568.72653
PM7_Electronic_Energy_ev	-70902.28755
PM7_Dipole_Debye	29.56308
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.646
PM7_LUMO_Energy_ev	-7.503
PM7_COSMO_Area_square_ang	575.05
PM7_COSMO_Volue_cubic_ang	682.82
PM7_Electron_Affinity_ev	7.503
PM7_Ionization_Energy_ev	11.646
PM7_Energy_Gap_ev	4.143
PM7_Global_Hardness_ev	2.0715
PM7_Global_Softness_ev	0.48274197441467537
PM7_Chemical_Potential_ev	-9.5745
PM7_Electronigativity_ev	9.5745
PM7_Back_Donation_Energy_ev	-0.517875
PM7_Electrophilicity_ev	22.126731897175958
OPENEYE_Name	~{N}-(2-aminophenyl)-4-[[(11~{R})-11-[[4-chloro-3-(trifluoromethyl)phenyl]methyl]-8-oxo-2,7-diaza-5,11-diazoniatricyclo[7.4.0.0^{2,6}]trideca-1(9),5-dien-7-yl]methyl]benzamide
SMILES	c1ccc(c(c1)N)NC(=O)c2ccc(cc2)CN3C(=O)C4=C(CC[NH+](C4)Cc5ccc(c(c5)C(F)(F)F)Cl)N6C3=[NH+]CC6
Canonical_SMILES	O=C(c1ccc(cc1)Cn1c(=O)c2C[N@H+](CCc2n2c1=[NH]CC2)Cc1ccc(c(c1)C(F)(F)F)Cl)Nc1ccccc1N
InChI	1/C31H28ClF3N6O2/c32-24-10-7-20(15-23(24)31(33,34)35)16-39-13-11-27-22(18-39)29(43)41(30-37-12-14-40(27)30)17-19-5-8-21(9-6-19)28(42)38-26-4-2-1-3-25(26)36/h1-10,15H,11-14,16-18,36H2,(H,38,42)/p+2/fC31H30ClF3N6O2/h37-39H/q+2
InChI_3D	1S/C31H29ClF3N6O2/c32-24-10-7-20(15-23(24)31(33,34)35)16-39-13-11-27-22(18-39)29(43)41(30-37-12-14-40(27)30)17-19-5-8-21(9-6-19)28(42)38-26-4-2-1-3-25(26)36/h1-10,15,37H,11-14,16-18,36H2,(H,38,42)/p+1
AuxInfo	1/1/N:1,2,8,9,5,6,7,3,4,10,25,26,27,28,11,30,29,24,13,14,12,19,15,18,16,17,20,23,21,22,31,43,40,41,42,36,32,37,35,33,34,39,38/E:(5,6)(8,9)(33,34,35)/F:m/E:m/rA:73cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+NNN+NNOOFFFClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;d3;s4;;s1;s2;d7;;s3d4;s5d6;s7d11;s11;d8;d9s16;s10d15;;d19;s19;;s12;s19;s20;;s25;s26;s13;s14;s15;d22s26;s20s22s28;s21s22s29;s24s27s30;s16;s17s23;d21;d23;s31;s31;s31;s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s30;s30;s36;s36;s37;s32;s35;/rC: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;-.2892,-3.3489,0;11.2908,-2.5056,0;9.5531,-3.5061,0;-.6312,-4.2941,0;-1.9207,-2.7586,0;6.9486,-2.0018,0;5.2072,-.9972,0;-.9357,-2.5859,0;-2.2627,-3.7038,0;10.4201,-2.0033,0;9.5468,-2.501,0;-1.6197,-4.4764,0;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;-3.2477,-3.8764,0;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;-3.0751,-4.8614,0;-3.4203,-2.8914,0;-4.2327,-4.049,0;-1.9599,-5.4167,0;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;.2029,-3.2604,0;11.7241,-2.2561,0;9.1209,-3.7575,0;-.3079,-4.6756,0;-2.2422,-2.3757,0;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	CHEMBL5190616_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190500-0005190749/CHEMBL5190616_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190500-0005190749/CHEMBL5190616_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190500-0005190749/CHEMBL5190616_p7.sdf