CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5190342_p7 (2532548)

Formula C₃₆H₃₆N₉O₃

MW 642.74

InChIKey MFIIVKSUQLIWKT-HUXCGHOZNA-Q

Entry_Date 2023-09-01

Net_Charge 3

Number_Atoms 84

Number_Heavy_Atoms 48

Number_Rings 7

Number_Bonds 90

Rotat_Bonds 12

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 12

HB_Donor 6

HB_Acceptor 3

OpenEye_HB_Donors 9

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 9

Lipinski_HB_Acceptors 12

Lipinski_Violations 3

XLogP3 0

XLogP 1.43

logP 3.6477

PSA 194.94

MR 210.554

ABS 0.17

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 543.19118

PM7_Total_Energy_ev -7446.80873

PM7_Electronic_Energy_ev -72600.85266

PM7_Dipole_Debye 1.28783

PM7_Point_Group C1

PM7_HOMO_Energy_ev -14.881

PM7_LUMO_Energy_ev -6.734

PM7_COSMO_Area_square_ang 671.53

PM7_COSMO_Volue_cubic_ang 748.35

PM7_Electron_Affinity_ev 6.734

PM7_Ionization_Energy_ev 14.881

PM7_Energy_Gap_ev 8.147

PM7_Global_Hardness_ev 4.0735

PM7_Global_Softness_ev 0.24548913710568307

PM7_Chemical_Potential_ev -10.8075

PM7_Electronigativity_ev 10.8075

PM7_Back_Donation_Energy_ev -1.018375

PM7_Electrophilicity_ev 14.336818000490979

OPENEYE_Name ~{N}1,~{N}3,~{N}5-tris[4-(4,5-dihydro-1~{H}-imidazol-3-ium-2-yl)phenyl]benzene-1,3,5-tricarboxamide

SMILES c1cc(ccc1C2=[NH+]CCN2)NC(=O)c3cc(cc(c3)C(=O)Nc4ccc(cc4)C5=[NH+]CCN5)C(=O)Nc6ccc(cc6)C7=[NH+]CCN7

Canonical_SMILES O=C(c1cc(cc(c1)C(=O)Nc1ccc(cc1)C1=[NH]CCN1)C(=O)Nc1ccc(cc1)C1=[NH]CCN1)Nc1ccc(cc1)C1=[NH]CCN1

InChI 1/C36H33N9O3/c46-34(43-28-7-1-22(2-8-28)31-37-13-14-38-31)25-19-26(35(47)44-29-9-3-23(4-10-29)32-39-15-16-40-32)21-27(20-25)36(48)45-30-11-5-24(6-12-30)33-41-17-18-42-33/h1-12,19-21H,13-18H2,(H,37,38)(H,39,40)(H,41,42)(H,43,46)(H,44,47)(H,45,48)/p+3/fC36H36N9O3/h37-45H/q+3

InChI_3D 1S/C36H36N9O3/c46-34(43-28-7-1-22(2-8-28)31-37-13-14-38-31)25-19-26(35(47)44-29-9-3-23(4-10-29)32-39-15-16-40-32)21-27(20-25)36(48)45-30-11-5-24(6-12-30)33-41-17-18-42-33/h1-12,19-21,37-42H,13-18H2,(H,43,46)(H,44,47)(H,45,48)

AuxInfo 1/1/N:1,2,3,4,5,6,7,8,9,10,11,12,31,34,32,35,33,36,13,14,15,16,17,18,19,20,21,22,23,24,25,26,27,28,29,30,37,40,38,41,39,42,43,44,45,46,47,48/E:(1,2,3,4,5,6)(7,8,9,10,11,12)(13,14,15,16,17,18)(19,20,21)(22,23,24)(25,26,27)(28,29,30)(31,32,33)(34,35,36)(37,38,39,40,41,42)(43,44,45)(46,47,48)/gE:(1,2,3)(4,5,6)/F:m/E:m/rA:84nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+N+N+NNNNNNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;d1;s2;d3;s4;d5;s6;;;;s1d2;s3d4;s5d6;d13s14;s13d15;d14s15;s7d8;s9d10;s11d12;s16;s17;s18;s19;s20;s21;;;;s31;s32;s33;d25s31;d26s32;d27s33;s25s34;s26s35;s27s36;s22s28;s23s29;s24s30;d28;d29;d30;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s31;s31;s32;s32;s33;s33;s34;s34;s35;s35;s36;s36;s40;s41;s42;s43;s44;s45;s37;s38;s39;/rC:2.4709,2.2382,0;3.0049,.5874,0;10.9554,.4075,0;12.1218,1.6919,0;8.3029,8.6905,0;6.6068,9.056,0;3.4274,2.5475,0;3.9613,.8967,0;10.2112,1.0832,0;11.3776,2.3677,0;8.0912,7.7079,0;6.3951,8.0733,0;7.0328,2.8027,0;6.5013,4.4544,0;8.1973,4.089,0;2.2646,1.2597,0;11.9069,.7152,0;7.5597,9.3596,0;6.2895,3.4717,0;7.9856,3.1063,0;7.4562,4.768,0;4.1774,1.8784,0;10.4186,2.0668,0;7.1362,7.3943,0;1.3131,.9519,0;12.6472,.043,0;7.7703,10.3372,0;5.3381,3.164,0;8.7259,2.434,0;7.6669,5.7455,0;;14.1262,-.6226,0;7.6048,11.9505,0;-.3065,.9519,0;13.4529,-1.362,0;8.5821,11.7386,0;1.0014,0,0;13.628,.2461,0;7.1029,11.084,0;.5007,1.5426,0;12.5389,-.9556,0;8.6886,10.744,0;5.1289,2.1861,0;9.6783,2.739,0;6.9256,6.4167,0;4.5958,3.8341,0;8.5139,1.4568,0;8.6188,6.0519,0;2.0993,2.5727,0;2.8996,.0986,0;10.8501,-.0813,0;12.5982,1.8437,0;8.7786,8.8444,0;6.2367,9.3921,0;3.5305,3.0368,0;4.3314,.5606,0;9.7355,.9293,0;11.4851,2.856,0;8.4628,7.3734,0;5.9187,7.9216,0;6.9275,2.3139,0;6.1296,4.7889,0;8.6737,4.2407,0;.0518,-.4973,0;-.4893,-.1031,0;14.5318,-.3302,0;14.459,-.9957,0;7.1485,12.155,0;7.7608,12.4256,0;-.7634,.7488,0;-.5571,1.3846,0;13.8564,-1.6573,0;13.2023,-1.7946,0;8.6354,12.2358,0;9.0821,11.7386,0;.4999,2.0426,0;12.1056,-1.205,0;9.1217,10.4941,0;5.5,1.8511,0;9.7843,3.2277,0;6.4496,6.2636,0;1.2948,-.4048,0;13.8332,.7021,0;6.6055,11.0331,0;

Duplicates CHEMBL5190342_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190250-0005190499/CHEMBL5190342_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190250-0005190499/CHEMBL5190342_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190250-0005190499/CHEMBL5190342_p7.sdf

Formula	C₃₆H₃₆N₉O₃
MW	642.74
InChIKey	MFIIVKSUQLIWKT-HUXCGHOZNA-Q
Entry_Date	2023-09-01
Net_Charge	3
Number_Atoms	84
Number_Heavy_Atoms	48
Number_Rings	7
Number_Bonds	90
Rotat_Bonds	12
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	12
HB_Donor	6
HB_Acceptor	3
OpenEye_HB_Donors	9
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	9
Lipinski_HB_Acceptors	12
Lipinski_Violations	3
XLogP3	0
XLogP	1.43
logP	3.6477
PSA	194.94
MR	210.554
ABS	0.17
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	543.19118
PM7_Total_Energy_ev	-7446.80873
PM7_Electronic_Energy_ev	-72600.85266
PM7_Dipole_Debye	1.28783
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-14.881
PM7_LUMO_Energy_ev	-6.734
PM7_COSMO_Area_square_ang	671.53
PM7_COSMO_Volue_cubic_ang	748.35
PM7_Electron_Affinity_ev	6.734
PM7_Ionization_Energy_ev	14.881
PM7_Energy_Gap_ev	8.147
PM7_Global_Hardness_ev	4.0735
PM7_Global_Softness_ev	0.24548913710568307
PM7_Chemical_Potential_ev	-10.8075
PM7_Electronigativity_ev	10.8075
PM7_Back_Donation_Energy_ev	-1.018375
PM7_Electrophilicity_ev	14.336818000490979
OPENEYE_Name	~{N}1,~{N}3,~{N}5-tris[4-(4,5-dihydro-1~{H}-imidazol-3-ium-2-yl)phenyl]benzene-1,3,5-tricarboxamide
SMILES	c1cc(ccc1C2=[NH+]CCN2)NC(=O)c3cc(cc(c3)C(=O)Nc4ccc(cc4)C5=[NH+]CCN5)C(=O)Nc6ccc(cc6)C7=[NH+]CCN7
Canonical_SMILES	O=C(c1cc(cc(c1)C(=O)Nc1ccc(cc1)C1=[NH]CCN1)C(=O)Nc1ccc(cc1)C1=[NH]CCN1)Nc1ccc(cc1)C1=[NH]CCN1
InChI	1/C36H33N9O3/c46-34(43-28-7-1-22(2-8-28)31-37-13-14-38-31)25-19-26(35(47)44-29-9-3-23(4-10-29)32-39-15-16-40-32)21-27(20-25)36(48)45-30-11-5-24(6-12-30)33-41-17-18-42-33/h1-12,19-21H,13-18H2,(H,37,38)(H,39,40)(H,41,42)(H,43,46)(H,44,47)(H,45,48)/p+3/fC36H36N9O3/h37-45H/q+3
InChI_3D	1S/C36H36N9O3/c46-34(43-28-7-1-22(2-8-28)31-37-13-14-38-31)25-19-26(35(47)44-29-9-3-23(4-10-29)32-39-15-16-40-32)21-27(20-25)36(48)45-30-11-5-24(6-12-30)33-41-17-18-42-33/h1-12,19-21,37-42H,13-18H2,(H,43,46)(H,44,47)(H,45,48)
AuxInfo	1/1/N:1,2,3,4,5,6,7,8,9,10,11,12,31,34,32,35,33,36,13,14,15,16,17,18,19,20,21,22,23,24,25,26,27,28,29,30,37,40,38,41,39,42,43,44,45,46,47,48/E:(1,2,3,4,5,6)(7,8,9,10,11,12)(13,14,15,16,17,18)(19,20,21)(22,23,24)(25,26,27)(28,29,30)(31,32,33)(34,35,36)(37,38,39,40,41,42)(43,44,45)(46,47,48)/gE:(1,2,3)(4,5,6)/F:m/E:m/rA:84nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+N+N+NNNNNNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;d1;s2;d3;s4;d5;s6;;;;s1d2;s3d4;s5d6;d13s14;s13d15;d14s15;s7d8;s9d10;s11d12;s16;s17;s18;s19;s20;s21;;;;s31;s32;s33;d25s31;d26s32;d27s33;s25s34;s26s35;s27s36;s22s28;s23s29;s24s30;d28;d29;d30;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s31;s31;s32;s32;s33;s33;s34;s34;s35;s35;s36;s36;s40;s41;s42;s43;s44;s45;s37;s38;s39;/rC:2.4709,2.2382,0;3.0049,.5874,0;10.9554,.4075,0;12.1218,1.6919,0;8.3029,8.6905,0;6.6068,9.056,0;3.4274,2.5475,0;3.9613,.8967,0;10.2112,1.0832,0;11.3776,2.3677,0;8.0912,7.7079,0;6.3951,8.0733,0;7.0328,2.8027,0;6.5013,4.4544,0;8.1973,4.089,0;2.2646,1.2597,0;11.9069,.7152,0;7.5597,9.3596,0;6.2895,3.4717,0;7.9856,3.1063,0;7.4562,4.768,0;4.1774,1.8784,0;10.4186,2.0668,0;7.1362,7.3943,0;1.3131,.9519,0;12.6472,.043,0;7.7703,10.3372,0;5.3381,3.164,0;8.7259,2.434,0;7.6669,5.7455,0;;14.1262,-.6226,0;7.6048,11.9505,0;-.3065,.9519,0;13.4529,-1.362,0;8.5821,11.7386,0;1.0014,0,0;13.628,.2461,0;7.1029,11.084,0;.5007,1.5426,0;12.5389,-.9556,0;8.6886,10.744,0;5.1289,2.1861,0;9.6783,2.739,0;6.9256,6.4167,0;4.5958,3.8341,0;8.5139,1.4568,0;8.6188,6.0519,0;2.0993,2.5727,0;2.8996,.0986,0;10.8501,-.0813,0;12.5982,1.8437,0;8.7786,8.8444,0;6.2367,9.3921,0;3.5305,3.0368,0;4.3314,.5606,0;9.7355,.9293,0;11.4851,2.856,0;8.4628,7.3734,0;5.9187,7.9216,0;6.9275,2.3139,0;6.1296,4.7889,0;8.6737,4.2407,0;.0518,-.4973,0;-.4893,-.1031,0;14.5318,-.3302,0;14.459,-.9957,0;7.1485,12.155,0;7.7608,12.4256,0;-.7634,.7488,0;-.5571,1.3846,0;13.8564,-1.6573,0;13.2023,-1.7946,0;8.6354,12.2358,0;9.0821,11.7386,0;.4999,2.0426,0;12.1056,-1.205,0;9.1217,10.4941,0;5.5,1.8511,0;9.7843,3.2277,0;6.4496,6.2636,0;1.2948,-.4048,0;13.8332,.7021,0;6.6055,11.0331,0;
Duplicates	CHEMBL5190342_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190250-0005190499/CHEMBL5190342_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190250-0005190499/CHEMBL5190342_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190250-0005190499/CHEMBL5190342_p7.sdf