CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL111988_s0_p0_t1 (13106)

Formula C₁₄H₁₈N₅O

MW 272.33

InChIKey GUXOMTZBNDDVQC-RIISCPRXNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 38

Number_Heavy_Atoms 20

Number_Rings 2

Number_Bonds 39

Rotat_Bonds 7

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 6

HB_Donor 3

HB_Acceptor 2

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 0.69

logP 2.3924

PSA 107.65

MR 77.847

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 165.07468

PM7_Total_Energy_ev -3182.20104

PM7_Electronic_Energy_ev -22232.5383

PM7_Dipole_Debye 7.6782

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.857

PM7_LUMO_Energy_ev -4.513

PM7_COSMO_Area_square_ang 307.56

PM7_COSMO_Volue_cubic_ang 334.25

PM7_Electron_Affinity_ev 4.513

PM7_Ionization_Energy_ev 11.857

PM7_Energy_Gap_ev 7.344

PM7_Global_Hardness_ev 3.672

PM7_Global_Softness_ev 0.27233115468409586

PM7_Chemical_Potential_ev -8.185

PM7_Electronigativity_ev 8.185

PM7_Back_Donation_Energy_ev -0.918

PM7_Electrophilicity_ev 9.12230732570806

OPENEYE_Name (~{E})-[amino(benzamido)methylene]-[3-(1~{H}-imidazol-5-yl)propyl]ammonium

SMILES c1ccc(cc1)C(=O)NC(=[NH+]CCCc2cnc[nH]2)N

Canonical_SMILES N/C(=[NH]CCCc1cnc[nH]1)/NC(=O)c1ccccc1

InChI 1/C14H17N5O/c15-14(17-8-4-7-12-9-16-10-18-12)19-13(20)11-5-2-1-3-6-11/h1-3,5-6,9-10H,4,7-8H2,(H,16,18)(H3,15,17,19,20)/p+1/fC14H18N5O/h17-19H,15H2/q+1

InChI_3D 1S/C14H18N5O/c15-14(17-8-4-7-12-9-16-10-18-12)19-13(20)11-5-2-1-3-6-11/h1-3,5-6,9-10,17H,4,7-8,15H2,(H,16,18)(H,19,20)/b17-14+

AuxInfo 1/1/N:1,2,3,13,4,5,12,14,6,7,8,9,10,11,17,15,19,16,18,20/E:(2,3)(5,6)/F:m/E:m/rA:38nCCCCCCCCCCCCCCNNNNN+OHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d4s5;d6;s8;;s9;s12;s13;s6d7;s7s9;s11;s10s11;w11s14;d10;s1;s2;s3;s4;s5;s6;s7;s12;s12;s13;s13;s14;s14;s16;s17;s17;s18;s19;/rC:-8.877,3.733,0;-8.136,4.4046,0;-8.6715,2.7543,0;-7.1799,4.0943,0;-7.7154,2.444,0;;1.3131,.9519,0;-6.9647,3.1125,0;-.3065,.9519,0;-6.0136,2.8038,0;-4.3195,3.1646,0;-1.2577,1.2606,0;-2.2089,1.5692,0;-3.16,1.8779,0;1.0014,0,0;.5007,1.5426,0;-3.5766,3.834,0;-5.2707,3.4732,0;-4.1112,2.1865,0;-5.8053,1.8257,0;-9.3526,3.8873,0;-8.2409,4.8934,0;-9.0434,2.4201,0;-6.8094,4.4301,0;-7.6127,1.9547,0;-.2944,-.4041,0;1.7888,1.1058,0;-1.412,.785,0;-1.1034,1.7361,0;-2.3632,1.0936,0;-2.0545,2.0448,0;-3.3144,1.4023,0;-3.0057,2.3534,0;.4999,2.0426,0;-3.6807,4.323,0;-3.101,3.6797,0;-5.3748,3.9623,0;-4.4826,1.8518,0;

Duplicates CHEMBL111988_s0_p0_t1;CHEMBL111988_s0_p7_t0;CHEMBL111988_s0_p7_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111750-0000111999/CHEMBL111988_s0_p0_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111750-0000111999/CHEMBL111988_s0_p0_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111750-0000111999/CHEMBL111988_s0_p0_t1.sdf

Formula	C₁₄H₁₈N₅O
MW	272.33
InChIKey	GUXOMTZBNDDVQC-RIISCPRXNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	38
Number_Heavy_Atoms	20
Number_Rings	2
Number_Bonds	39
Rotat_Bonds	7
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	6
HB_Donor	3
HB_Acceptor	2
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	0.69
logP	2.3924
PSA	107.65
MR	77.847
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	165.07468
PM7_Total_Energy_ev	-3182.20104
PM7_Electronic_Energy_ev	-22232.5383
PM7_Dipole_Debye	7.6782
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.857
PM7_LUMO_Energy_ev	-4.513
PM7_COSMO_Area_square_ang	307.56
PM7_COSMO_Volue_cubic_ang	334.25
PM7_Electron_Affinity_ev	4.513
PM7_Ionization_Energy_ev	11.857
PM7_Energy_Gap_ev	7.344
PM7_Global_Hardness_ev	3.672
PM7_Global_Softness_ev	0.27233115468409586
PM7_Chemical_Potential_ev	-8.185
PM7_Electronigativity_ev	8.185
PM7_Back_Donation_Energy_ev	-0.918
PM7_Electrophilicity_ev	9.12230732570806
OPENEYE_Name	(~{E})-[amino(benzamido)methylene]-[3-(1~{H}-imidazol-5-yl)propyl]ammonium
SMILES	c1ccc(cc1)C(=O)NC(=[NH+]CCCc2cnc[nH]2)N
Canonical_SMILES	N/C(=[NH]CCCc1cnc[nH]1)/NC(=O)c1ccccc1
InChI	1/C14H17N5O/c15-14(17-8-4-7-12-9-16-10-18-12)19-13(20)11-5-2-1-3-6-11/h1-3,5-6,9-10H,4,7-8H2,(H,16,18)(H3,15,17,19,20)/p+1/fC14H18N5O/h17-19H,15H2/q+1
InChI_3D	1S/C14H18N5O/c15-14(17-8-4-7-12-9-16-10-18-12)19-13(20)11-5-2-1-3-6-11/h1-3,5-6,9-10,17H,4,7-8,15H2,(H,16,18)(H,19,20)/b17-14+
AuxInfo	1/1/N:1,2,3,13,4,5,12,14,6,7,8,9,10,11,17,15,19,16,18,20/E:(2,3)(5,6)/F:m/E:m/rA:38nCCCCCCCCCCCCCCNNNNN+OHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d4s5;d6;s8;;s9;s12;s13;s6d7;s7s9;s11;s10s11;w11s14;d10;s1;s2;s3;s4;s5;s6;s7;s12;s12;s13;s13;s14;s14;s16;s17;s17;s18;s19;/rC:-8.877,3.733,0;-8.136,4.4046,0;-8.6715,2.7543,0;-7.1799,4.0943,0;-7.7154,2.444,0;;1.3131,.9519,0;-6.9647,3.1125,0;-.3065,.9519,0;-6.0136,2.8038,0;-4.3195,3.1646,0;-1.2577,1.2606,0;-2.2089,1.5692,0;-3.16,1.8779,0;1.0014,0,0;.5007,1.5426,0;-3.5766,3.834,0;-5.2707,3.4732,0;-4.1112,2.1865,0;-5.8053,1.8257,0;-9.3526,3.8873,0;-8.2409,4.8934,0;-9.0434,2.4201,0;-6.8094,4.4301,0;-7.6127,1.9547,0;-.2944,-.4041,0;1.7888,1.1058,0;-1.412,.785,0;-1.1034,1.7361,0;-2.3632,1.0936,0;-2.0545,2.0448,0;-3.3144,1.4023,0;-3.0057,2.3534,0;.4999,2.0426,0;-3.6807,4.323,0;-3.101,3.6797,0;-5.3748,3.9623,0;-4.4826,1.8518,0;
Duplicates	CHEMBL111988_s0_p0_t1;CHEMBL111988_s0_p7_t0;CHEMBL111988_s0_p7_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111750-0000111999/CHEMBL111988_s0_p0_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111750-0000111999/CHEMBL111988_s0_p0_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111750-0000111999/CHEMBL111988_s0_p0_t1.sdf