CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL109674_s0_p0_t1 (10413)

Formula C₂₁H₂₄N₆O₂

MW 392.46

InChIKey FVFRXUOQLCSHMZ-RLHQMFASNA-P

Entry_Date 2023-09-01

Net_Charge 2

Number_Atoms 53

Number_Heavy_Atoms 29

Number_Rings 4

Number_Bonds 56

Rotat_Bonds 9

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 8

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 3.53

logP 1.0837

PSA 104.15

MR 111.4

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 429.94501

PM7_Total_Energy_ev -4592.10994

PM7_Electronic_Energy_ev -40422.38978

PM7_Dipole_Debye 5.27564

PM7_Point_Group C1

PM7_HOMO_Energy_ev -14.134

PM7_LUMO_Energy_ev -7.825

PM7_COSMO_Area_square_ang 380.49

PM7_COSMO_Volue_cubic_ang 486.05

PM7_Electron_Affinity_ev 7.825

PM7_Ionization_Energy_ev 14.134

PM7_Energy_Gap_ev 6.309

PM7_Global_Hardness_ev 3.1545

PM7_Global_Softness_ev 0.3170074496750674

PM7_Chemical_Potential_ev -10.9795

PM7_Electronigativity_ev 10.9795

PM7_Back_Donation_Energy_ev -0.788625

PM7_Electrophilicity_ev 19.107532136630212

OPENEYE_Name (~{R})-[(2~{R})-2-hydroxy-3-[4-(2,3$l^{5},4-triaza-1-azoniacyclopenta-2,3,5-trien-5-yl)phenoxy]propyl]-methyl-(2-quinolylmethyl)ammonium

SMILES c1ccc2c(c1)ccc(n2)C[NH+](C)CC(COc3ccc(cc3)C4=[NH+]N=N=N4)O

Canonical_SMILES O[C@H](C[N@@H+](Cc1ccc2c(n1)cccc2)C)COc1ccc(cc1)c1n[nH]n[nH]1

InChI 1/C21H22N6O2/c1-27(12-17-9-6-15-4-2-3-5-20(15)22-17)13-18(28)14-29-19-10-7-16(8-11-19)21-23-25-26-24-21/h2-11,18,25,28H,12-14H2,1H3/p+2/fC21H24N6O2/h24,27H/q+2

InChI_3D 1S/C21H23N6O2/c1-27(12-17-9-6-15-4-2-3-5-20(15)22-17)13-18(28)14-29-19-10-7-16(8-11-19)21-23-25-26-24-21/h2-11,18,23,26,28H,12-14H2,1H3/p+1/t18-/m1/s1

AuxInfo 1/1/N:17,1,2,3,7,4,5,6,10,8,9,18,19,20,11,12,15,21,14,13,16,22,23,26,25,24,27,28,29/E:(7,8)(10,11)/F:m/E:m/CRV:25.5/rA:53cCCCCCCCCCCCCCCCCCCCCCNNNNN+N+OOHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;;s2;d5;s6;d4;d3s4;s5d6;d7s11;s8d9;s10;s12;;s15;;;s19s20;s13d15;s16;;d23d24;d16s24;s17s18s19;s21;s14s20;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s17;s17;s17;s18;s18;s19;s19;s20;s20;s21;s25;s26;s27;s28;/rC:;0,1.0089,0;.8707,-.4993,0;2.6039,-.5053,0;10.4286,1.9567,0;11.3041,3.4546,0;.8707,1.5185,0;9.5608,2.4639,0;10.4363,3.9618,0;3.4805,-.0073,0;1.7371,0,0;11.2959,2.4546,0;1.7414,1.0089,0;9.5602,3.469,0;3.4848,1.0014,0;12.1592,1.9499,0;5.7175,1.1235,0;4.3535,1.4968,0;6.0908,2.4875,0;7.8282,3.4783,0;6.9595,2.9829,0;2.6125,1.5125,0;12.2554,.9546,0;13.7417,1.604,0;13.2338,.7407,0;13.0741,2.3548,0;5.2222,1.9921,0;6.4641,3.8516,0;8.6969,3.9736,0;-.4326,-.2506,0;-.4338,1.2576,0;.8712,-.9993,0;2.6011,-1.0053,0;10.4267,1.4567,0;11.7388,3.7016,0;.8707,2.0185,0;9.1272,2.2149,0;10.4404,4.4618,0;3.9121,-.2597,0;6.1519,1.3712,0;5.2832,.8758,0;5.9652,.6891,0;4.1058,1.9311,0;4.6012,1.0624,0;6.3385,2.0532,0;5.8432,2.9219,0;7.5805,3.9126,0;8.0759,3.0439,0;7.2072,2.5486,0;13.434,.2825,0;13.1801,2.8434,0;4.9745,2.4265,0;5.9642,3.8542,0;

Duplicates CHEMBL109674_s0_p0_t1;CHEMBL109674_s0_p7_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109500-0000109749/CHEMBL109674_s0_p0_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109500-0000109749/CHEMBL109674_s0_p0_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109500-0000109749/CHEMBL109674_s0_p0_t1.sdf

Formula	C₂₁H₂₄N₆O₂
MW	392.46
InChIKey	FVFRXUOQLCSHMZ-RLHQMFASNA-P
Entry_Date	2023-09-01
Net_Charge	2
Number_Atoms	53
Number_Heavy_Atoms	29
Number_Rings	4
Number_Bonds	56
Rotat_Bonds	9
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	8
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	3.53
logP	1.0837
PSA	104.15
MR	111.4
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	429.94501
PM7_Total_Energy_ev	-4592.10994
PM7_Electronic_Energy_ev	-40422.38978
PM7_Dipole_Debye	5.27564
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-14.134
PM7_LUMO_Energy_ev	-7.825
PM7_COSMO_Area_square_ang	380.49
PM7_COSMO_Volue_cubic_ang	486.05
PM7_Electron_Affinity_ev	7.825
PM7_Ionization_Energy_ev	14.134
PM7_Energy_Gap_ev	6.309
PM7_Global_Hardness_ev	3.1545
PM7_Global_Softness_ev	0.3170074496750674
PM7_Chemical_Potential_ev	-10.9795
PM7_Electronigativity_ev	10.9795
PM7_Back_Donation_Energy_ev	-0.788625
PM7_Electrophilicity_ev	19.107532136630212
OPENEYE_Name	(~{R})-[(2~{R})-2-hydroxy-3-[4-(2,3$l^{5},4-triaza-1-azoniacyclopenta-2,3,5-trien-5-yl)phenoxy]propyl]-methyl-(2-quinolylmethyl)ammonium
SMILES	c1ccc2c(c1)ccc(n2)C[NH+](C)CC(COc3ccc(cc3)C4=[NH+]N=N=N4)O
Canonical_SMILES	O[C@H](C[N@@H+](Cc1ccc2c(n1)cccc2)C)COc1ccc(cc1)c1n[nH]n[nH]1
InChI	1/C21H22N6O2/c1-27(12-17-9-6-15-4-2-3-5-20(15)22-17)13-18(28)14-29-19-10-7-16(8-11-19)21-23-25-26-24-21/h2-11,18,25,28H,12-14H2,1H3/p+2/fC21H24N6O2/h24,27H/q+2
InChI_3D	1S/C21H23N6O2/c1-27(12-17-9-6-15-4-2-3-5-20(15)22-17)13-18(28)14-29-19-10-7-16(8-11-19)21-23-25-26-24-21/h2-11,18,23,26,28H,12-14H2,1H3/p+1/t18-/m1/s1
AuxInfo	1/1/N:17,1,2,3,7,4,5,6,10,8,9,18,19,20,11,12,15,21,14,13,16,22,23,26,25,24,27,28,29/E:(7,8)(10,11)/F:m/E:m/CRV:25.5/rA:53cCCCCCCCCCCCCCCCCCCCCCNNNNN+N+OOHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;;s2;d5;s6;d4;d3s4;s5d6;d7s11;s8d9;s10;s12;;s15;;;s19s20;s13d15;s16;;d23d24;d16s24;s17s18s19;s21;s14s20;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s17;s17;s17;s18;s18;s19;s19;s20;s20;s21;s25;s26;s27;s28;/rC:;0,1.0089,0;.8707,-.4993,0;2.6039,-.5053,0;10.4286,1.9567,0;11.3041,3.4546,0;.8707,1.5185,0;9.5608,2.4639,0;10.4363,3.9618,0;3.4805,-.0073,0;1.7371,0,0;11.2959,2.4546,0;1.7414,1.0089,0;9.5602,3.469,0;3.4848,1.0014,0;12.1592,1.9499,0;5.7175,1.1235,0;4.3535,1.4968,0;6.0908,2.4875,0;7.8282,3.4783,0;6.9595,2.9829,0;2.6125,1.5125,0;12.2554,.9546,0;13.7417,1.604,0;13.2338,.7407,0;13.0741,2.3548,0;5.2222,1.9921,0;6.4641,3.8516,0;8.6969,3.9736,0;-.4326,-.2506,0;-.4338,1.2576,0;.8712,-.9993,0;2.6011,-1.0053,0;10.4267,1.4567,0;11.7388,3.7016,0;.8707,2.0185,0;9.1272,2.2149,0;10.4404,4.4618,0;3.9121,-.2597,0;6.1519,1.3712,0;5.2832,.8758,0;5.9652,.6891,0;4.1058,1.9311,0;4.6012,1.0624,0;6.3385,2.0532,0;5.8432,2.9219,0;7.5805,3.9126,0;8.0759,3.0439,0;7.2072,2.5486,0;13.434,.2825,0;13.1801,2.8434,0;4.9745,2.4265,0;5.9642,3.8542,0;
Duplicates	CHEMBL109674_s0_p0_t1;CHEMBL109674_s0_p7_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109500-0000109749/CHEMBL109674_s0_p0_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109500-0000109749/CHEMBL109674_s0_p0_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109500-0000109749/CHEMBL109674_s0_p0_t1.sdf