CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL108704_p0_t1 (9325)

Formula C₁₅H₂₃N₄O₃

MW 307.37

InChIKey QSUQTTMGYCRJAQ-JHHALCBHNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 45

Number_Heavy_Atoms 22

Number_Rings 2

Number_Bonds 46

Rotat_Bonds 8

Unbranched_Chain 6

Chiral_Centers 0

ONatoms 7

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 2.61

logP 2.9796

PSA 94.17

MR 95.2434

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 155.80072

PM7_Total_Energy_ev -3772.65586

PM7_Electronic_Energy_ev -29372.24898

PM7_Dipole_Debye 15.92385

PM7_Point_Group C1

PM7_HOMO_Energy_ev -13.268

PM7_LUMO_Energy_ev -4.78

PM7_COSMO_Area_square_ang 316.83

PM7_COSMO_Volue_cubic_ang 390.58

PM7_Electron_Affinity_ev 4.78

PM7_Ionization_Energy_ev 13.268

PM7_Energy_Gap_ev 8.488

PM7_Global_Hardness_ev 4.244

PM7_Global_Softness_ev 0.235626767200754

PM7_Chemical_Potential_ev -9.024

PM7_Electronigativity_ev 9.024

PM7_Back_Donation_Energy_ev -1.061

PM7_Electrophilicity_ev 9.593847313854853

OPENEYE_Name 1-[(4-nitrophenyl)methoxy]-~{N}-pentyl-4,5-dihydroimidazol-3-ium-2-amine

SMILES c1cc(ccc1CON2C(=[NH+]CC2)NCCCCC)N(=O)=O

Canonical_SMILES CCCCCNC1=[NH]CCN1OCc1ccc(cc1)N(=O)=O

InChI 1/C15H22N4O3/c1-2-3-4-9-16-15-17-10-11-18(15)22-12-13-5-7-14(8-6-13)19(20)21/h5-8H,2-4,9-12H2,1H3,(H,16,17)/p+1/fC15H23N4O3/h16-17H/q+1

InChI_3D 1S/C15H23N4O3/c1-2-3-4-9-16-15-17-10-11-18(15)22-12-13-5-7-14(8-6-13)19(20)21/h5-8,16-17H,2-4,9-12H2,1H3

AuxInfo 1/1/N:10,12,13,14,1,2,3,4,15,9,8,11,5,6,7,18,17,16,19,20,21,22/E:(5,6)(7,8)(20,21)/F:m/E:m/CRV:19.5/rA:45nCCCCCCCCCCCCCCCNN+NNOOOHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;;s8;;s5;s10;s12;s13;s14;s7s8;d7s9;s7s15;s6;d19;d19;s11s16;s1;s2;s3;s4;s8;s8;s9;s9;s10;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s17;s18;/rC:1.3619,-3.4439,0;-.2223,-2.7364,0;.952,-4.3617,0;-.6322,-3.6542,0;.7727,-2.6358,0;-.0471,-4.4715,0;1.3131,.9519,0;;-.3065,.9519,0;3.3106,6.149,0;1.1805,-1.7228,0;3.1014,5.1711,0;2.8922,4.1933,0;2.683,3.2154,0;2.4738,2.2375,0;1.0014,0,0;.5007,1.5426,0;2.2646,1.2597,0;-.4549,-5.3846,0;.132,-6.1943,0;-1.4495,-5.488,0;1.5883,-.8097,0;1.8592,-3.3914,0;-.5151,-2.3311,0;1.2466,-4.7657,0;-1.1296,-3.7044,0;.0518,-.4973,0;-.4893,-.1031,0;-.7634,.7488,0;-.5571,1.3846,0;3.7996,6.0444,0;2.8217,6.2536,0;3.4152,6.6379,0;.7239,-1.5189,0;1.637,-1.9267,0;3.5903,5.0665,0;2.6125,5.2757,0;3.3811,4.0887,0;2.4033,4.2979,0;3.1719,3.1108,0;2.1941,3.32,0;2.9627,2.1329,0;1.9848,2.3421,0;.4999,2.0426,0;2.6357,.9246,0;

Duplicates CHEMBL108704_p0_t1;CHEMBL108704_p7_t0;CHEMBL108704_p7_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108500-0000108749/CHEMBL108704_p0_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108500-0000108749/CHEMBL108704_p0_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108500-0000108749/CHEMBL108704_p0_t1.sdf

Formula	C₁₅H₂₃N₄O₃
MW	307.37
InChIKey	QSUQTTMGYCRJAQ-JHHALCBHNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	45
Number_Heavy_Atoms	22
Number_Rings	2
Number_Bonds	46
Rotat_Bonds	8
Unbranched_Chain	6
Chiral_Centers	0
ONatoms	7
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	2.61
logP	2.9796
PSA	94.17
MR	95.2434
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	155.80072
PM7_Total_Energy_ev	-3772.65586
PM7_Electronic_Energy_ev	-29372.24898
PM7_Dipole_Debye	15.92385
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-13.268
PM7_LUMO_Energy_ev	-4.78
PM7_COSMO_Area_square_ang	316.83
PM7_COSMO_Volue_cubic_ang	390.58
PM7_Electron_Affinity_ev	4.78
PM7_Ionization_Energy_ev	13.268
PM7_Energy_Gap_ev	8.488
PM7_Global_Hardness_ev	4.244
PM7_Global_Softness_ev	0.235626767200754
PM7_Chemical_Potential_ev	-9.024
PM7_Electronigativity_ev	9.024
PM7_Back_Donation_Energy_ev	-1.061
PM7_Electrophilicity_ev	9.593847313854853
OPENEYE_Name	1-[(4-nitrophenyl)methoxy]-~{N}-pentyl-4,5-dihydroimidazol-3-ium-2-amine
SMILES	c1cc(ccc1CON2C(=[NH+]CC2)NCCCCC)N(=O)=O
Canonical_SMILES	CCCCCNC1=[NH]CCN1OCc1ccc(cc1)N(=O)=O
InChI	1/C15H22N4O3/c1-2-3-4-9-16-15-17-10-11-18(15)22-12-13-5-7-14(8-6-13)19(20)21/h5-8H,2-4,9-12H2,1H3,(H,16,17)/p+1/fC15H23N4O3/h16-17H/q+1
InChI_3D	1S/C15H23N4O3/c1-2-3-4-9-16-15-17-10-11-18(15)22-12-13-5-7-14(8-6-13)19(20)21/h5-8,16-17H,2-4,9-12H2,1H3
AuxInfo	1/1/N:10,12,13,14,1,2,3,4,15,9,8,11,5,6,7,18,17,16,19,20,21,22/E:(5,6)(7,8)(20,21)/F:m/E:m/CRV:19.5/rA:45nCCCCCCCCCCCCCCCNN+NNOOOHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;;s8;;s5;s10;s12;s13;s14;s7s8;d7s9;s7s15;s6;d19;d19;s11s16;s1;s2;s3;s4;s8;s8;s9;s9;s10;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s17;s18;/rC:1.3619,-3.4439,0;-.2223,-2.7364,0;.952,-4.3617,0;-.6322,-3.6542,0;.7727,-2.6358,0;-.0471,-4.4715,0;1.3131,.9519,0;;-.3065,.9519,0;3.3106,6.149,0;1.1805,-1.7228,0;3.1014,5.1711,0;2.8922,4.1933,0;2.683,3.2154,0;2.4738,2.2375,0;1.0014,0,0;.5007,1.5426,0;2.2646,1.2597,0;-.4549,-5.3846,0;.132,-6.1943,0;-1.4495,-5.488,0;1.5883,-.8097,0;1.8592,-3.3914,0;-.5151,-2.3311,0;1.2466,-4.7657,0;-1.1296,-3.7044,0;.0518,-.4973,0;-.4893,-.1031,0;-.7634,.7488,0;-.5571,1.3846,0;3.7996,6.0444,0;2.8217,6.2536,0;3.4152,6.6379,0;.7239,-1.5189,0;1.637,-1.9267,0;3.5903,5.0665,0;2.6125,5.2757,0;3.3811,4.0887,0;2.4033,4.2979,0;3.1719,3.1108,0;2.1941,3.32,0;2.9627,2.1329,0;1.9848,2.3421,0;.4999,2.0426,0;2.6357,.9246,0;
Duplicates	CHEMBL108704_p0_t1;CHEMBL108704_p7_t0;CHEMBL108704_p7_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108500-0000108749/CHEMBL108704_p0_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108500-0000108749/CHEMBL108704_p0_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108500-0000108749/CHEMBL108704_p0_t1.sdf