CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL105615_p0_t1 (5815)

Formula C₁₉H₁₉N₄O₂

MW 335.38

InChIKey SMPZRGHILPODNK-GPLTUIPUNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 44

Number_Heavy_Atoms 25

Number_Rings 4

Number_Bonds 47

Rotat_Bonds 3

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 6

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 1.1

logP 0.1577

PSA 83.15

MR 101.389

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 164.91034

PM7_Total_Energy_ev -3917.81511

PM7_Electronic_Energy_ev -31041.46423

PM7_Dipole_Debye 15.33115

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.267

PM7_LUMO_Energy_ev -4.152

PM7_COSMO_Area_square_ang 342.02

PM7_COSMO_Volue_cubic_ang 391.46

PM7_Electron_Affinity_ev 4.152

PM7_Ionization_Energy_ev 10.267

PM7_Energy_Gap_ev 6.115

PM7_Global_Hardness_ev 3.0575

PM7_Global_Softness_ev 0.3270645952575634

PM7_Chemical_Potential_ev -7.2095

PM7_Electronigativity_ev 7.2095

PM7_Back_Donation_Energy_ev -0.764375

PM7_Electrophilicity_ev 8.499900286181521

OPENEYE_Name 2-(14-imino-10,12-dioxo-3,11-diazatetracyclo[7.7.1.0^{2,7}.0^{13,17}]heptadeca-1,4,6,8,13(17),15-hexaen-11-yl)ethyl-dimethyl-ammonium

SMILES c1cc(=N)c2c3c1c4c(ccc[nH]4)cc3c(=O)n(c2=O)CC[NH+](C)C

Canonical_SMILES C[NH+](CCn1c(=O)c2cc3ccc[nH]c3c3c2c(c1=O)c(=N)cc3)C

InChI 1/C19H18N4O2/c1-22(2)8-9-23-18(24)13-10-11-4-3-7-21-17(11)12-5-6-14(20)16(15(12)13)19(23)25/h3-7,10,20-21H,8-9H2,1-2H3/p+1/fC19H19N4O2/h22H/q+1

InChI_3D 1S/C19H18N4O2/c1-22(2)8-9-23-18(24)13-10-11-4-3-7-21-17(11)12-5-6-14(20)16(15(12)13)19(23)25/h3-7,10,20-21H,8-9H2,1-2H3/p+1/b20-14-

AuxInfo 1/1/N:16,17,3,4,1,2,6,19,18,5,8,7,9,13,10,11,12,14,15,20,21,23,22,24,25/E:(1,2)/F:m/E:m/rA:44nCCCCCCCCCCCCCCCCCCCNNNN+OOHHHHHHHHHHHHHHHHHHH/rB:d1;;s3;;d3;s1;d4s5;d5;s7s9;d10;d7s8;s2s11;s9;s11;;;;s18;w13;s6s12;s14s15s18;s16s17s19;d14;d15;s1;s2;s3;s4;s5;s6;s16;s16;s16;s17;s17;s17;s18;s18;s19;s19;s20;s21;s23;/rC:2.604,2.5267,0;3.473,3.0368,0;;.8749,-.5054,0;2.6248,-.4979,0;.0014,1.0126,0;2.6179,1.524,0;1.7493,.005,0;3.4985,.0102,0;3.4933,1.0293,0;4.3547,1.5371,0;1.7483,1.0172,0;4.3484,2.5419,0;4.3788,-.4915,0;5.2458,1.0402,0;7.3705,-2.3298,0;8.7338,-1.9538,0;6.1249,-.4729,0;6.9945,-.9665,0;5.2106,3.0485,0;.8727,1.5179,0;5.2552,.0208,0;7.8642,-1.4602,0;4.3843,-1.4915,0;6.1057,1.5506,0;2.1684,2.7721,0;3.4689,3.5368,0;-.4332,-.2496,0;.876,-1.0054,0;2.6261,-.9979,0;-.4317,1.2625,0;6.9357,-2.083,0;7.8053,-2.5767,0;7.1237,-2.7647,0;8.9806,-1.519,0;8.487,-2.3887,0;9.1686,-2.2007,0;6.3717,-.038,0;5.878,-.9077,0;7.2413,-.5317,0;6.7477,-1.4014,0;5.2067,3.5485,0;.8712,2.0179,0;8.111,-1.0254,0;

Duplicates CHEMBL105615_p0_t1;CHEMBL105615_p7_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105500-0000105749/CHEMBL105615_p0_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105500-0000105749/CHEMBL105615_p0_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105500-0000105749/CHEMBL105615_p0_t1.sdf

Formula	C₁₉H₁₉N₄O₂
MW	335.38
InChIKey	SMPZRGHILPODNK-GPLTUIPUNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	44
Number_Heavy_Atoms	25
Number_Rings	4
Number_Bonds	47
Rotat_Bonds	3
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	6
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	1.1
logP	0.1577
PSA	83.15
MR	101.389
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	164.91034
PM7_Total_Energy_ev	-3917.81511
PM7_Electronic_Energy_ev	-31041.46423
PM7_Dipole_Debye	15.33115
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.267
PM7_LUMO_Energy_ev	-4.152
PM7_COSMO_Area_square_ang	342.02
PM7_COSMO_Volue_cubic_ang	391.46
PM7_Electron_Affinity_ev	4.152
PM7_Ionization_Energy_ev	10.267
PM7_Energy_Gap_ev	6.115
PM7_Global_Hardness_ev	3.0575
PM7_Global_Softness_ev	0.3270645952575634
PM7_Chemical_Potential_ev	-7.2095
PM7_Electronigativity_ev	7.2095
PM7_Back_Donation_Energy_ev	-0.764375
PM7_Electrophilicity_ev	8.499900286181521
OPENEYE_Name	2-(14-imino-10,12-dioxo-3,11-diazatetracyclo[7.7.1.0^{2,7}.0^{13,17}]heptadeca-1,4,6,8,13(17),15-hexaen-11-yl)ethyl-dimethyl-ammonium
SMILES	c1cc(=N)c2c3c1c4c(ccc[nH]4)cc3c(=O)n(c2=O)CC[NH+](C)C
Canonical_SMILES	C[NH+](CCn1c(=O)c2cc3ccc[nH]c3c3c2c(c1=O)c(=N)cc3)C
InChI	1/C19H18N4O2/c1-22(2)8-9-23-18(24)13-10-11-4-3-7-21-17(11)12-5-6-14(20)16(15(12)13)19(23)25/h3-7,10,20-21H,8-9H2,1-2H3/p+1/fC19H19N4O2/h22H/q+1
InChI_3D	1S/C19H18N4O2/c1-22(2)8-9-23-18(24)13-10-11-4-3-7-21-17(11)12-5-6-14(20)16(15(12)13)19(23)25/h3-7,10,20-21H,8-9H2,1-2H3/p+1/b20-14-
AuxInfo	1/1/N:16,17,3,4,1,2,6,19,18,5,8,7,9,13,10,11,12,14,15,20,21,23,22,24,25/E:(1,2)/F:m/E:m/rA:44nCCCCCCCCCCCCCCCCCCCNNNN+OOHHHHHHHHHHHHHHHHHHH/rB:d1;;s3;;d3;s1;d4s5;d5;s7s9;d10;d7s8;s2s11;s9;s11;;;;s18;w13;s6s12;s14s15s18;s16s17s19;d14;d15;s1;s2;s3;s4;s5;s6;s16;s16;s16;s17;s17;s17;s18;s18;s19;s19;s20;s21;s23;/rC:2.604,2.5267,0;3.473,3.0368,0;;.8749,-.5054,0;2.6248,-.4979,0;.0014,1.0126,0;2.6179,1.524,0;1.7493,.005,0;3.4985,.0102,0;3.4933,1.0293,0;4.3547,1.5371,0;1.7483,1.0172,0;4.3484,2.5419,0;4.3788,-.4915,0;5.2458,1.0402,0;7.3705,-2.3298,0;8.7338,-1.9538,0;6.1249,-.4729,0;6.9945,-.9665,0;5.2106,3.0485,0;.8727,1.5179,0;5.2552,.0208,0;7.8642,-1.4602,0;4.3843,-1.4915,0;6.1057,1.5506,0;2.1684,2.7721,0;3.4689,3.5368,0;-.4332,-.2496,0;.876,-1.0054,0;2.6261,-.9979,0;-.4317,1.2625,0;6.9357,-2.083,0;7.8053,-2.5767,0;7.1237,-2.7647,0;8.9806,-1.519,0;8.487,-2.3887,0;9.1686,-2.2007,0;6.3717,-.038,0;5.878,-.9077,0;7.2413,-.5317,0;6.7477,-1.4014,0;5.2067,3.5485,0;.8712,2.0179,0;8.111,-1.0254,0;
Duplicates	CHEMBL105615_p0_t1;CHEMBL105615_p7_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105500-0000105749/CHEMBL105615_p0_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105500-0000105749/CHEMBL105615_p0_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105500-0000105749/CHEMBL105615_p0_t1.sdf