CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL111873_p0_t1 (12965)

Formula C₂₃H₃₂N₆O

MW 408.55

InChIKey CJWOWGRCCNOSKU-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 2.3

logP 0.4706

PSA 71.59

MR 125.31

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 347.26861

PM7_Total_Energy_ev -4654.73098

PM7_Electronic_Energy_ev -43856.71637

PM7_Dipole_Debye 6.78052

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.823

PM7_LUMO_Energy_ev -5.351

PM7_COSMO_Area_square_ang 427.95

PM7_COSMO_Volue_cubic_ang 513.66

PM7_Electron_Affinity_ev 5.351

PM7_Ionization_Energy_ev 12.823

PM7_Energy_Gap_ev 7.472

PM7_Global_Hardness_ev 3.736

PM7_Global_Softness_ev 0.2676659528907923

PM7_Chemical_Potential_ev -9.087

PM7_Electronigativity_ev 9.087

PM7_Back_Donation_Energy_ev -0.934

PM7_Electrophilicity_ev 11.051066514989293

OPENEYE_Name 3-[10-[2-(dimethylammonio)ethylcarbamoyl]-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]propyl-dimethyl-ammonium

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

Canonical_SMILES C[NH+](CCNC(=O)c1ccc2c3c1[nH]c1ccccc1c3nn2CCC[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/h5-6,8-11,25H,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/h5-6,8-11,25H,7,12-15H2,1-4H3,(H,24,30)/p+2

AuxInfo 1/1/N:15,16,17,18,1,2,19,3,6,4,5,21,22,20,23,8,9,11,10,7,12,13,14,27,26,24,28,29,25,30/E:(1,2)(3,4)/F:m/E:m/rA:62nCCCCCCCCCCCCCCCCCCCCCCCNNNNN+N+OHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;d4;s2;;d3;s4;s5d7;d6s8;s7d9;s7s8;s9;;;;;;s19;;s19;s21;d13;s10s20s24;s11s12;s14s21;s15s16s22;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;s26;s27;s28;s29;/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;6.5079,6.032,0;7.9221,6.0215,0;7.2127,-2.0048,0;8.2116,-3.0058,0;5.7851,3.9159,0;5.0728,3.2141,0;5.2117,-3.0027,0;6.4974,4.6178,0;6.2116,-3.0037,0;2.6058,2.5232,0;4.3605,2.5122,0;2.6073,-.4996,0;5.2127,-2.0027,0;7.2097,5.3197,0;7.2116,-3.0048,0;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;6.1517,5.681,0;6.864,6.3829,0;6.157,6.3881,0;7.5711,6.3777,0;8.273,5.6654,0;8.2782,6.3724,0;6.7127,-2.0042,0;7.7127,-2.0053,0;7.2132,-1.5048,0;8.2122,-2.5058,0;8.2111,-3.5058,0;8.7116,-3.0063,0;5.4342,4.2721,0;6.1361,3.5598,0;5.4237,2.8579,0;4.7219,3.5702,0;4.7117,-3.0022,0;5.2111,-3.5027,0;6.1465,4.9739,0;6.8484,4.2616,0;6.2122,-2.5037,0;6.2111,-3.5037,0;2.6068,-.9996,0;5.646,-1.7531,0;7.5607,4.9635,0;7.2111,-3.5048,0;

Duplicates CHEMBL111873_p0_t1;CHEMBL111873_p7_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111750-0000111999/CHEMBL111873_p0_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111750-0000111999/CHEMBL111873_p0_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111750-0000111999/CHEMBL111873_p0_t1.sdf

Formula	C₂₃H₃₂N₆O
MW	408.55
InChIKey	CJWOWGRCCNOSKU-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	2.3
logP	0.4706
PSA	71.59
MR	125.31
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	347.26861
PM7_Total_Energy_ev	-4654.73098
PM7_Electronic_Energy_ev	-43856.71637
PM7_Dipole_Debye	6.78052
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.823
PM7_LUMO_Energy_ev	-5.351
PM7_COSMO_Area_square_ang	427.95
PM7_COSMO_Volue_cubic_ang	513.66
PM7_Electron_Affinity_ev	5.351
PM7_Ionization_Energy_ev	12.823
PM7_Energy_Gap_ev	7.472
PM7_Global_Hardness_ev	3.736
PM7_Global_Softness_ev	0.2676659528907923
PM7_Chemical_Potential_ev	-9.087
PM7_Electronigativity_ev	9.087
PM7_Back_Donation_Energy_ev	-0.934
PM7_Electrophilicity_ev	11.051066514989293
OPENEYE_Name	3-[10-[2-(dimethylammonio)ethylcarbamoyl]-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]propyl-dimethyl-ammonium
SMILES	c1ccc2c(c1)-c3c4c(ccc(c4N2)C(=O)NCC[NH+](C)C)n(n3)CCC[NH+](C)C
Canonical_SMILES	C[NH+](CCNC(=O)c1ccc2c3c1[nH]c1ccccc1c3nn2CCC[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/h5-6,8-11,25H,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/h5-6,8-11,25H,7,12-15H2,1-4H3,(H,24,30)/p+2
AuxInfo	1/1/N:15,16,17,18,1,2,19,3,6,4,5,21,22,20,23,8,9,11,10,7,12,13,14,27,26,24,28,29,25,30/E:(1,2)(3,4)/F:m/E:m/rA:62nCCCCCCCCCCCCCCCCCCCCCCCNNNNN+N+OHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;d4;s2;;d3;s4;s5d7;d6s8;s7d9;s7s8;s9;;;;;;s19;;s19;s21;d13;s10s20s24;s11s12;s14s21;s15s16s22;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;s26;s27;s28;s29;/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;6.5079,6.032,0;7.9221,6.0215,0;7.2127,-2.0048,0;8.2116,-3.0058,0;5.7851,3.9159,0;5.0728,3.2141,0;5.2117,-3.0027,0;6.4974,4.6178,0;6.2116,-3.0037,0;2.6058,2.5232,0;4.3605,2.5122,0;2.6073,-.4996,0;5.2127,-2.0027,0;7.2097,5.3197,0;7.2116,-3.0048,0;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;6.1517,5.681,0;6.864,6.3829,0;6.157,6.3881,0;7.5711,6.3777,0;8.273,5.6654,0;8.2782,6.3724,0;6.7127,-2.0042,0;7.7127,-2.0053,0;7.2132,-1.5048,0;8.2122,-2.5058,0;8.2111,-3.5058,0;8.7116,-3.0063,0;5.4342,4.2721,0;6.1361,3.5598,0;5.4237,2.8579,0;4.7219,3.5702,0;4.7117,-3.0022,0;5.2111,-3.5027,0;6.1465,4.9739,0;6.8484,4.2616,0;6.2122,-2.5037,0;6.2111,-3.5037,0;2.6068,-.9996,0;5.646,-1.7531,0;7.5607,4.9635,0;7.2111,-3.5048,0;
Duplicates	CHEMBL111873_p0_t1;CHEMBL111873_p7_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111750-0000111999/CHEMBL111873_p0_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111750-0000111999/CHEMBL111873_p0_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111750-0000111999/CHEMBL111873_p0_t1.sdf