CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL112062_p7_t0 (13190)

Formula C₂₀H₂₆N₆O

MW 366.47

InChIKey WUJREZZAPYQSHZ-KKHZESDYNA-P

Entry_Date 2023-09-01

Net_Charge 2

Number_Atoms 53

Number_Heavy_Atoms 27

Number_Rings 4

Number_Bonds 56

Rotat_Bonds 7

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 7

HB_Donor 4

HB_Acceptor 2

OpenEye_HB_Donors 6

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 1.63

logP 0.1779

PSA 94.79

MR 110.701

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 397.80737

PM7_Total_Energy_ev -4203.53723

PM7_Electronic_Energy_ev -36134.36543

PM7_Dipole_Debye 13.9866

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.714

PM7_LUMO_Energy_ev -6.195

PM7_COSMO_Area_square_ang 392.65

PM7_COSMO_Volue_cubic_ang 443.35

PM7_Electron_Affinity_ev 6.195

PM7_Ionization_Energy_ev 12.714

PM7_Energy_Gap_ev 6.519

PM7_Global_Hardness_ev 3.2595

PM7_Global_Softness_ev 0.3067955207853965

PM7_Chemical_Potential_ev -9.4545

PM7_Electronigativity_ev 9.4545

PM7_Back_Donation_Energy_ev -0.814875

PM7_Electrophilicity_ev 13.711853083294985

OPENEYE_Name 2-[(14~{S})-10-(2-azaniumylethylcarbamoyl)-8,14,15-triazatetracyclo[7.6.1.0^{2,7}.0^{13,16}]hexadeca-1(16),2,4,6,8,10,12-heptaen-14-yl]ethyl-dimethyl-ammonium

SMILES c1ccc2c(c1)c3c4c(n2)c(ccc4N(N3)CC[NH+](C)C)C(=O)NCC[NH3+]

Canonical_SMILES [NH3+]CCNC(=O)c1ccc2c3c1nc1ccccc1c3[nH]n2CC[NH+](C)C

InChI 1/C20H24N6O/c1-25(2)11-12-26-16-8-7-14(20(27)22-10-9-21)18-17(16)19(24-26)13-5-3-4-6-15(13)23-18/h3-8,24H,9-12,21H2,1-2H3,(H,22,27)/p+2/fC20H26N6O/h21-22,25H/q+2

InChI_3D 1S/C20H24N6O/c1-25(2)11-12-26-16-8-7-14(20(27)22-10-9-21)18-17(16)19(24-26)13-5-3-4-6-15(13)23-18/h3-8,24H,9-12,21H2,1-2H3,(H,22,27)/p+2

AuxInfo 1/1/N:15,16,1,2,3,5,4,6,19,20,18,17,7,9,10,12,8,11,13,14,24,25,21,22,26,23,27/E:(1,2)/F:m/E:m/rA:53cCCCCCCCCCCCCCCCCCCCCNNNN+NN+OHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;s4;d3;;d4;d5s7;s8s9;d6s8;s7d8;s9;;;;s17;;s19;s10d11;s13;s12s17s22;s19;s14s20;s15s16s18;d14;s1;s2;s3;s4;s5;s6;s15;s15;s15;s16;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s22;s24;s24;s25;s24;s26;/rC:0,1.007,0;;.8691,1.5157,0;5.223,.0004,0;.8691,-.4983,0;5.2226,1.0098,0;1.7382,1.007,0;3.4778,1.0036,0;4.3482,-.5018,0;1.7395,0,0;3.4786,-.0002,0;4.3519,1.5015,0;2.6048,1.5144,0;4.3464,-2.2518,0;5.7956,5.3301,0;7.2097,5.3197,0;5.0728,3.2141,0;5.7851,3.9159,0;6.945,-1.7545,0;6.0784,-2.2536,0;2.6073,-.4996,0;2.6058,2.5232,0;4.3605,2.5122,0;7.8115,-1.2554,0;5.2119,-2.7527,0;6.4974,4.6178,0;3.4799,-2.7509,0;-.4338,1.2557,0;-.4326,-.2507,0;.8691,2.0157,0;5.6558,-.25,0;.8689,-.9983,0;5.6544,1.2619,0;6.1517,5.681,0;5.4394,4.9792,0;5.4446,5.6863,0;6.8588,5.6758,0;7.5659,5.6706,0;7.5607,4.9635,0;5.4237,2.8579,0;4.7219,3.5702,0;5.4342,4.2721,0;6.1361,3.5598,0;6.6954,-1.3212,0;7.1945,-2.1877,0;5.8289,-1.8203,0;6.328,-2.6869,0;2.2535,2.878,0;7.562,-.8221,0;8.0611,-1.6886,0;5.2114,-3.2527,0;8.2448,-1.0058,0;6.8484,4.2616,0;

Duplicates CHEMBL112062_p7_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112000-0000112249/CHEMBL112062_p7_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112000-0000112249/CHEMBL112062_p7_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112000-0000112249/CHEMBL112062_p7_t0.sdf

Formula	C₂₀H₂₆N₆O
MW	366.47
InChIKey	WUJREZZAPYQSHZ-KKHZESDYNA-P
Entry_Date	2023-09-01
Net_Charge	2
Number_Atoms	53
Number_Heavy_Atoms	27
Number_Rings	4
Number_Bonds	56
Rotat_Bonds	7
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	7
HB_Donor	4
HB_Acceptor	2
OpenEye_HB_Donors	6
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	1.63
logP	0.1779
PSA	94.79
MR	110.701
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	397.80737
PM7_Total_Energy_ev	-4203.53723
PM7_Electronic_Energy_ev	-36134.36543
PM7_Dipole_Debye	13.9866
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.714
PM7_LUMO_Energy_ev	-6.195
PM7_COSMO_Area_square_ang	392.65
PM7_COSMO_Volue_cubic_ang	443.35
PM7_Electron_Affinity_ev	6.195
PM7_Ionization_Energy_ev	12.714
PM7_Energy_Gap_ev	6.519
PM7_Global_Hardness_ev	3.2595
PM7_Global_Softness_ev	0.3067955207853965
PM7_Chemical_Potential_ev	-9.4545
PM7_Electronigativity_ev	9.4545
PM7_Back_Donation_Energy_ev	-0.814875
PM7_Electrophilicity_ev	13.711853083294985
OPENEYE_Name	2-[(14~{S})-10-(2-azaniumylethylcarbamoyl)-8,14,15-triazatetracyclo[7.6.1.0^{2,7}.0^{13,16}]hexadeca-1(16),2,4,6,8,10,12-heptaen-14-yl]ethyl-dimethyl-ammonium
SMILES	c1ccc2c(c1)c3c4c(n2)c(ccc4N(N3)CC[NH+](C)C)C(=O)NCC[NH3+]
Canonical_SMILES	[NH3+]CCNC(=O)c1ccc2c3c1nc1ccccc1c3[nH]n2CC[NH+](C)C
InChI	1/C20H24N6O/c1-25(2)11-12-26-16-8-7-14(20(27)22-10-9-21)18-17(16)19(24-26)13-5-3-4-6-15(13)23-18/h3-8,24H,9-12,21H2,1-2H3,(H,22,27)/p+2/fC20H26N6O/h21-22,25H/q+2
InChI_3D	1S/C20H24N6O/c1-25(2)11-12-26-16-8-7-14(20(27)22-10-9-21)18-17(16)19(24-26)13-5-3-4-6-15(13)23-18/h3-8,24H,9-12,21H2,1-2H3,(H,22,27)/p+2
AuxInfo	1/1/N:15,16,1,2,3,5,4,6,19,20,18,17,7,9,10,12,8,11,13,14,24,25,21,22,26,23,27/E:(1,2)/F:m/E:m/rA:53cCCCCCCCCCCCCCCCCCCCCNNNN+NN+OHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;s4;d3;;d4;d5s7;s8s9;d6s8;s7d8;s9;;;;s17;;s19;s10d11;s13;s12s17s22;s19;s14s20;s15s16s18;d14;s1;s2;s3;s4;s5;s6;s15;s15;s15;s16;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s22;s24;s24;s25;s24;s26;/rC:0,1.007,0;;.8691,1.5157,0;5.223,.0004,0;.8691,-.4983,0;5.2226,1.0098,0;1.7382,1.007,0;3.4778,1.0036,0;4.3482,-.5018,0;1.7395,0,0;3.4786,-.0002,0;4.3519,1.5015,0;2.6048,1.5144,0;4.3464,-2.2518,0;5.7956,5.3301,0;7.2097,5.3197,0;5.0728,3.2141,0;5.7851,3.9159,0;6.945,-1.7545,0;6.0784,-2.2536,0;2.6073,-.4996,0;2.6058,2.5232,0;4.3605,2.5122,0;7.8115,-1.2554,0;5.2119,-2.7527,0;6.4974,4.6178,0;3.4799,-2.7509,0;-.4338,1.2557,0;-.4326,-.2507,0;.8691,2.0157,0;5.6558,-.25,0;.8689,-.9983,0;5.6544,1.2619,0;6.1517,5.681,0;5.4394,4.9792,0;5.4446,5.6863,0;6.8588,5.6758,0;7.5659,5.6706,0;7.5607,4.9635,0;5.4237,2.8579,0;4.7219,3.5702,0;5.4342,4.2721,0;6.1361,3.5598,0;6.6954,-1.3212,0;7.1945,-2.1877,0;5.8289,-1.8203,0;6.328,-2.6869,0;2.2535,2.878,0;7.562,-.8221,0;8.0611,-1.6886,0;5.2114,-3.2527,0;8.2448,-1.0058,0;6.8484,4.2616,0;
Duplicates	CHEMBL112062_p7_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112000-0000112249/CHEMBL112062_p7_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112000-0000112249/CHEMBL112062_p7_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112000-0000112249/CHEMBL112062_p7_t0.sdf