CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL112062_p0_t1 (13189)

Formula C₂₀H₂₆N₆O

MW 366.47

InChIKey SHIURSOWFHDQRI-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 0.92

logP 0.1779

PSA 94.79

MR 110.701

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 374.38262

PM7_Total_Energy_ev -4204.61829

PM7_Electronic_Energy_ev -35764.07209

PM7_Dipole_Debye 12.24568

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.551

PM7_LUMO_Energy_ev -5.71

PM7_COSMO_Area_square_ang 395.63

PM7_COSMO_Volue_cubic_ang 440.23

PM7_Electron_Affinity_ev 5.71

PM7_Ionization_Energy_ev 12.551

PM7_Energy_Gap_ev 6.841

PM7_Global_Hardness_ev 3.4205

PM7_Global_Softness_ev 0.29235491887151

PM7_Chemical_Potential_ev -9.1305

PM7_Electronigativity_ev 9.1305

PM7_Back_Donation_Energy_ev -0.855125

PM7_Electrophilicity_ev 12.186234505189299

OPENEYE_Name 2-[10-(2-azaniumylethylcarbamoyl)-8,14,15-triazatetracyclo[7.6.1.0^{2,7}.0^{13,16}]hexadeca-1(15),2,4,6,9,11,13(16)-heptaen-14-yl]ethyl-dimethyl-ammonium

SMILES c1ccc2c(c1)-c3c4c(ccc(c4N2)C(=O)NCC[NH3+])n(n3)CC[NH+](C)C

Canonical_SMILES [NH3+]CCNC(=O)c1ccc2c3c1[nH]c1ccccc1c3nn2CC[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/h3-8,23H,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/h3-8,23H,9-12,21H2,1-2H3,(H,22,27)/p+2

AuxInfo 1/1/N:15,16,1,2,3,6,4,5,20,18,19,17,8,9,11,10,7,12,13,14,25,24,23,21,26,22,27/E:(1,2)/F:m/E:m/rA:53nCCCCCCCCCCCCCCCCCCCCNNNNN+N+OHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;d4;s2;;d3;s4;s5d7;d6s8;s7d9;s7s8;s9;;;;;s17;s18;d13;s10s17s21;s11s12;s14s18;s20;s15s16s19;d14;s1;s2;s3;s4;s5;s6;s15;s15;s15;s16;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s23;s24;s25;s25;s25;s26;/rC:0,1.007,0;;.8691,1.5157,0;5.223,.0004,0;5.2226,1.0098,0;.8691,-.4983,0;3.4778,1.0036,0;1.7382,1.007,0;4.3482,-.5018,0;4.3519,1.5015,0;1.7395,0,0;3.4786,-.0002,0;2.6048,1.5144,0;4.3472,-1.5018,0;7.1993,3.9055,0;7.2097,5.3197,0;5.0728,3.2141,0;5.2117,-3.0027,0;5.7851,3.9159,0;6.2116,-3.0037,0;2.6058,2.5232,0;4.3605,2.5122,0;2.6073,-.4996,0;5.2127,-2.0027,0;7.2116,-3.0048,0;6.4974,4.6178,0;3.4806,-2.0009,0;-.4338,1.2557,0;-.4326,-.2507,0;.8691,2.0157,0;5.6558,-.25,0;5.6544,1.2619,0;.8689,-.9983,0;6.8431,3.5545,0;7.5555,4.2564,0;7.5502,3.5493,0;7.5607,4.9635,0;6.8588,5.6758,0;7.5659,5.6706,0;5.4237,2.8579,0;4.7219,3.5702,0;4.7117,-3.0022,0;5.2111,-3.5027,0;6.1361,3.5598,0;5.4342,4.2721,0;6.2122,-2.5037,0;6.2111,-3.5037,0;2.6068,-.9996,0;5.646,-1.7531,0;7.2122,-2.5048,0;7.7116,-3.0053,0;7.2111,-3.5048,0;6.1465,4.9739,0;

Duplicates CHEMBL112062_p0_t1;CHEMBL112062_p7_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112000-0000112249/CHEMBL112062_p0_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112000-0000112249/CHEMBL112062_p0_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112000-0000112249/CHEMBL112062_p0_t1.sdf

Formula	C₂₀H₂₆N₆O
MW	366.47
InChIKey	SHIURSOWFHDQRI-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	0.92
logP	0.1779
PSA	94.79
MR	110.701
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	374.38262
PM7_Total_Energy_ev	-4204.61829
PM7_Electronic_Energy_ev	-35764.07209
PM7_Dipole_Debye	12.24568
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.551
PM7_LUMO_Energy_ev	-5.71
PM7_COSMO_Area_square_ang	395.63
PM7_COSMO_Volue_cubic_ang	440.23
PM7_Electron_Affinity_ev	5.71
PM7_Ionization_Energy_ev	12.551
PM7_Energy_Gap_ev	6.841
PM7_Global_Hardness_ev	3.4205
PM7_Global_Softness_ev	0.29235491887151
PM7_Chemical_Potential_ev	-9.1305
PM7_Electronigativity_ev	9.1305
PM7_Back_Donation_Energy_ev	-0.855125
PM7_Electrophilicity_ev	12.186234505189299
OPENEYE_Name	2-[10-(2-azaniumylethylcarbamoyl)-8,14,15-triazatetracyclo[7.6.1.0^{2,7}.0^{13,16}]hexadeca-1(15),2,4,6,9,11,13(16)-heptaen-14-yl]ethyl-dimethyl-ammonium
SMILES	c1ccc2c(c1)-c3c4c(ccc(c4N2)C(=O)NCC[NH3+])n(n3)CC[NH+](C)C
Canonical_SMILES	[NH3+]CCNC(=O)c1ccc2c3c1[nH]c1ccccc1c3nn2CC[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/h3-8,23H,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/h3-8,23H,9-12,21H2,1-2H3,(H,22,27)/p+2
AuxInfo	1/1/N:15,16,1,2,3,6,4,5,20,18,19,17,8,9,11,10,7,12,13,14,25,24,23,21,26,22,27/E:(1,2)/F:m/E:m/rA:53nCCCCCCCCCCCCCCCCCCCCNNNNN+N+OHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;d4;s2;;d3;s4;s5d7;d6s8;s7d9;s7s8;s9;;;;;s17;s18;d13;s10s17s21;s11s12;s14s18;s20;s15s16s19;d14;s1;s2;s3;s4;s5;s6;s15;s15;s15;s16;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s23;s24;s25;s25;s25;s26;/rC:0,1.007,0;;.8691,1.5157,0;5.223,.0004,0;5.2226,1.0098,0;.8691,-.4983,0;3.4778,1.0036,0;1.7382,1.007,0;4.3482,-.5018,0;4.3519,1.5015,0;1.7395,0,0;3.4786,-.0002,0;2.6048,1.5144,0;4.3472,-1.5018,0;7.1993,3.9055,0;7.2097,5.3197,0;5.0728,3.2141,0;5.2117,-3.0027,0;5.7851,3.9159,0;6.2116,-3.0037,0;2.6058,2.5232,0;4.3605,2.5122,0;2.6073,-.4996,0;5.2127,-2.0027,0;7.2116,-3.0048,0;6.4974,4.6178,0;3.4806,-2.0009,0;-.4338,1.2557,0;-.4326,-.2507,0;.8691,2.0157,0;5.6558,-.25,0;5.6544,1.2619,0;.8689,-.9983,0;6.8431,3.5545,0;7.5555,4.2564,0;7.5502,3.5493,0;7.5607,4.9635,0;6.8588,5.6758,0;7.5659,5.6706,0;5.4237,2.8579,0;4.7219,3.5702,0;4.7117,-3.0022,0;5.2111,-3.5027,0;6.1361,3.5598,0;5.4342,4.2721,0;6.2122,-2.5037,0;6.2111,-3.5037,0;2.6068,-.9996,0;5.646,-1.7531,0;7.2122,-2.5048,0;7.7116,-3.0053,0;7.2111,-3.5048,0;6.1465,4.9739,0;
Duplicates	CHEMBL112062_p0_t1;CHEMBL112062_p7_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112000-0000112249/CHEMBL112062_p0_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112000-0000112249/CHEMBL112062_p0_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112000-0000112249/CHEMBL112062_p0_t1.sdf