CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL111873_p7_t0 (12966)

Formula C₂₃H₃₂N₆O

MW 408.55

InChIKey AKRLGOHRGHUBNG-ZKDVCQEBNA-P

Entry_Date 2023-09-01

Net_Charge 2

Number_Atoms 62

Number_Heavy_Atoms 30

Number_Rings 4

Number_Bonds 65

Rotat_Bonds 9

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 7

HB_Donor 4

HB_Acceptor 2

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 3.01

logP 0.4706

PSA 71.59

MR 125.31

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 392.77371

PM7_Total_Energy_ev -4653.09267

PM7_Electronic_Energy_ev -42384.12132

PM7_Dipole_Debye 13.4033

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.091

PM7_LUMO_Energy_ev -5.67

PM7_COSMO_Area_square_ang 447.36

PM7_COSMO_Volue_cubic_ang 512.83

PM7_Electron_Affinity_ev 5.67

PM7_Ionization_Energy_ev 12.091

PM7_Energy_Gap_ev 6.421

PM7_Global_Hardness_ev 3.2105

PM7_Global_Softness_ev 0.3114779629341224

PM7_Chemical_Potential_ev -8.8805

PM7_Electronigativity_ev 8.8805

PM7_Back_Donation_Energy_ev -0.802625

PM7_Electrophilicity_ev 12.282086941286403

OPENEYE_Name 3-[(14~{S})-10-[2-(dimethylammonio)ethylcarbamoyl]-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]propyl-dimethyl-ammonium

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

Canonical_SMILES C[NH+](CCNC(=O)c1ccc2c3c1nc1ccccc1c3[nH]n2CCC[NH+](C)C)C

InChI 1/C23H30N6O/c1-27(2)13-7-14-29-19-11-10-17(23(30)24-12-15-28(3)4)21-20(19)22(26-29)16-8-5-6-9-18(16)25-21/h5-6,8-11,26H,7,12-15H2,1-4H3,(H,24,30)/p+2/fC23H32N6O/h24,27-28H/q+2

InChI_3D 1S/C23H30N6O/c1-27(2)13-7-14-29-19-11-10-17(23(30)24-12-15-28(3)4)21-20(19)22(26-29)16-8-5-6-9-18(16)25-21/h5-6,8-11,26H,7,12-15H2,1-4H3,(H,24,30)/p+2

AuxInfo 1/1/N:15,16,17,18,1,2,19,3,5,4,6,22,21,20,23,7,9,10,12,8,11,13,14,27,24,25,28,29,26,30/E:(1,2)(3,4)/F:m/E:m/rA:62cCCCCCCCCCCCCCCCCCCCCCCCNNNNN+N+OHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;s4;d3;;d4;d5s7;s8s9;d6s8;s7d8;s9;;;;;;s19;s19;;s22;s10d11;s13;s12s20s25;s14s22;s15s16s21;s17s18s23;d14;s1;s2;s3;s4;s5;s6;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s25;s27;s28;s29;/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;4.3472,-1.5018,0;7.9116,4.6073,0;7.9221,6.0215,0;4.4775,-5.0019,0;3.4765,-6.0009,0;5.7851,3.9159,0;5.0728,3.2141,0;6.4974,4.6178,0;3.4796,-3.0009,0;3.4786,-4.0009,0;2.6073,-.4996,0;2.6058,2.5232,0;4.3605,2.5122,0;3.4806,-2.0009,0;7.2097,5.3197,0;3.4775,-5.0009,0;5.2127,-2.0027,0;-.4338,1.2557,0;-.4326,-.2507,0;.8691,2.0157,0;5.6558,-.25,0;.8689,-.9983,0;5.6544,1.2619,0;8.2678,4.9583,0;7.5555,4.2564,0;8.2625,4.2512,0;7.5711,6.3777,0;8.273,5.6654,0;8.2782,6.3724,0;4.4781,-4.5019,0;4.477,-5.5019,0;4.9775,-5.0025,0;3.9765,-6.0014,0;2.9765,-6.0004,0;3.476,-6.5009,0;5.4342,4.2721,0;6.1361,3.5598,0;5.4237,2.8579,0;4.7219,3.5702,0;6.8484,4.2616,0;6.1465,4.9739,0;3.9796,-3.0014,0;2.9796,-3.0004,0;3.9786,-4.0014,0;2.9786,-4.0004,0;2.2535,2.878,0;3.0479,-1.7505,0;6.8588,5.6758,0;2.9775,-5.0004,0;

Duplicates CHEMBL111873_p7_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111750-0000111999/CHEMBL111873_p7_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111750-0000111999/CHEMBL111873_p7_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111750-0000111999/CHEMBL111873_p7_t0.sdf

Formula	C₂₃H₃₂N₆O
MW	408.55
InChIKey	AKRLGOHRGHUBNG-ZKDVCQEBNA-P
Entry_Date	2023-09-01
Net_Charge	2
Number_Atoms	62
Number_Heavy_Atoms	30
Number_Rings	4
Number_Bonds	65
Rotat_Bonds	9
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	7
HB_Donor	4
HB_Acceptor	2
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	3.01
logP	0.4706
PSA	71.59
MR	125.31
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	392.77371
PM7_Total_Energy_ev	-4653.09267
PM7_Electronic_Energy_ev	-42384.12132
PM7_Dipole_Debye	13.4033
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.091
PM7_LUMO_Energy_ev	-5.67
PM7_COSMO_Area_square_ang	447.36
PM7_COSMO_Volue_cubic_ang	512.83
PM7_Electron_Affinity_ev	5.67
PM7_Ionization_Energy_ev	12.091
PM7_Energy_Gap_ev	6.421
PM7_Global_Hardness_ev	3.2105
PM7_Global_Softness_ev	0.3114779629341224
PM7_Chemical_Potential_ev	-8.8805
PM7_Electronigativity_ev	8.8805
PM7_Back_Donation_Energy_ev	-0.802625
PM7_Electrophilicity_ev	12.282086941286403
OPENEYE_Name	3-[(14~{S})-10-[2-(dimethylammonio)ethylcarbamoyl]-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]propyl-dimethyl-ammonium
SMILES	c1ccc2c(c1)c3c4c(n2)c(ccc4N(N3)CCC[NH+](C)C)C(=O)NCC[NH+](C)C
Canonical_SMILES	C[NH+](CCNC(=O)c1ccc2c3c1nc1ccccc1c3[nH]n2CCC[NH+](C)C)C
InChI	1/C23H30N6O/c1-27(2)13-7-14-29-19-11-10-17(23(30)24-12-15-28(3)4)21-20(19)22(26-29)16-8-5-6-9-18(16)25-21/h5-6,8-11,26H,7,12-15H2,1-4H3,(H,24,30)/p+2/fC23H32N6O/h24,27-28H/q+2
InChI_3D	1S/C23H30N6O/c1-27(2)13-7-14-29-19-11-10-17(23(30)24-12-15-28(3)4)21-20(19)22(26-29)16-8-5-6-9-18(16)25-21/h5-6,8-11,26H,7,12-15H2,1-4H3,(H,24,30)/p+2
AuxInfo	1/1/N:15,16,17,18,1,2,19,3,5,4,6,22,21,20,23,7,9,10,12,8,11,13,14,27,24,25,28,29,26,30/E:(1,2)(3,4)/F:m/E:m/rA:62cCCCCCCCCCCCCCCCCCCCCCCCNNNNN+N+OHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;s4;d3;;d4;d5s7;s8s9;d6s8;s7d8;s9;;;;;;s19;s19;;s22;s10d11;s13;s12s20s25;s14s22;s15s16s21;s17s18s23;d14;s1;s2;s3;s4;s5;s6;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s25;s27;s28;s29;/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;4.3472,-1.5018,0;7.9116,4.6073,0;7.9221,6.0215,0;4.4775,-5.0019,0;3.4765,-6.0009,0;5.7851,3.9159,0;5.0728,3.2141,0;6.4974,4.6178,0;3.4796,-3.0009,0;3.4786,-4.0009,0;2.6073,-.4996,0;2.6058,2.5232,0;4.3605,2.5122,0;3.4806,-2.0009,0;7.2097,5.3197,0;3.4775,-5.0009,0;5.2127,-2.0027,0;-.4338,1.2557,0;-.4326,-.2507,0;.8691,2.0157,0;5.6558,-.25,0;.8689,-.9983,0;5.6544,1.2619,0;8.2678,4.9583,0;7.5555,4.2564,0;8.2625,4.2512,0;7.5711,6.3777,0;8.273,5.6654,0;8.2782,6.3724,0;4.4781,-4.5019,0;4.477,-5.5019,0;4.9775,-5.0025,0;3.9765,-6.0014,0;2.9765,-6.0004,0;3.476,-6.5009,0;5.4342,4.2721,0;6.1361,3.5598,0;5.4237,2.8579,0;4.7219,3.5702,0;6.8484,4.2616,0;6.1465,4.9739,0;3.9796,-3.0014,0;2.9796,-3.0004,0;3.9786,-4.0014,0;2.9786,-4.0004,0;2.2535,2.878,0;3.0479,-1.7505,0;6.8588,5.6758,0;2.9775,-5.0004,0;
Duplicates	CHEMBL111873_p7_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111750-0000111999/CHEMBL111873_p7_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111750-0000111999/CHEMBL111873_p7_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111750-0000111999/CHEMBL111873_p7_t0.sdf