CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL102556_m1_s0_p0_t0 (2700)

Formula C₁₅H₁₈N₅O

MW 284.34

InChIKey BAAPWYVBVRUONA-SZDJWNHCNA-N

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 39

Number_Heavy_Atoms 21

Number_Rings 2

Number_Bonds 40

Rotat_Bonds 6

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 6

HB_Donor 2

HB_Acceptor 0

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 2.71

logP 2.098

PSA 87.37

MR 83.5698

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 235.90287

PM7_Total_Energy_ev -3302.30848

PM7_Electronic_Energy_ev -22124.88974

PM7_Dipole_Debye 24.47971

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.477

PM7_LUMO_Energy_ev -5.52

PM7_COSMO_Area_square_ang 333.98

PM7_COSMO_Volue_cubic_ang 347.4

PM7_Electron_Affinity_ev 5.52

PM7_Ionization_Energy_ev 10.477

PM7_Energy_Gap_ev 4.957

PM7_Global_Hardness_ev 2.4785

PM7_Global_Softness_ev 0.40346984062941293

PM7_Chemical_Potential_ev -7.9985

PM7_Electronigativity_ev 7.9985

PM7_Back_Donation_Energy_ev -0.619625

PM7_Electrophilicity_ev 12.906193715957233

OPENEYE_Name 1-[(~{E})-[4-[(1-methylpyridin-1-ium-3-yl)methoxy]phenyl]methyleneamino]guanidine

SMILES c1cc(c[n+](c1)C)COc2ccc(cc2)C=NNC(=N)N

Canonical_SMILES NC(=N)N/N=C/c1ccc(cc1)OCc1ccc[n+](c1)C

InChI 1/C15H18N5O/c1-20-8-2-3-13(10-20)11-21-14-6-4-12(5-7-14)9-18-19-15(16)17/h2-10H,11H2,1H3,(H4,16,17,19)/q+1/f/h16,19H,17H2

InChI_3D 1S/C15H18N5O/c1-20-8-2-3-13(10-20)11-21-14-6-4-12(5-7-14)9-18-19-15(16)17/h2-10H,11H2,1H3,(H4,16,17,19)/q+1/b18-9+

AuxInfo 1/1/N:14,1,4,2,3,5,6,7,12,8,15,9,10,11,13,16,19,17,20,18,21/E:(4,5)(6,7)(16,17)/F:m/E:(4,5)(6,7)/CRV:20+1/rA:39nCCCCCCCCCCCCCCCNNN+NNOHHHHHHHHHHHHHHHHHH/rB:;;d1;d2;s3;s1;;s2d3;s4d8;s5d6;s9;;;s10;w13;w12;d7s8s14;s13;s13s17;s11s15;s1;s2;s3;s4;s5;s6;s7;s8;s12;s14;s14;s14;s15;s15;s16;s19;s19;s20;/rC:-.8675,.4975,0;1.727,-3.0166,0;3.462,-3.0192,0;;1.7284,-2.0115,0;3.4634,-2.014,0;-.8675,1.5027,0;.8675,1.5027,0;2.5937,-3.5154,0;.8675,.4975,0;2.5966,-1.505,0;2.5923,-4.5154,0;4.3214,-6.5179,0;0,3.0104,0;1.7328,-.0038,0;5.1882,-6.0192,0;3.4576,-5.0167,0;0,2.0104,0;4.32,-7.5179,0;3.4561,-6.0167,0;2.5981,-.505,0;-1.3001,.2469,0;1.2939,-3.2667,0;3.8942,-3.2704,0;0,-.5,0;1.295,-1.7621,0;3.8975,-1.7659,0;-1.3012,1.7514,0;1.3012,1.7514,0;2.1589,-4.7648,0;-.5,3.0104,0;.5,3.0104,0;0,3.5104,0;1.9834,.4289,0;1.4822,-.4364,0;5.1889,-5.5192,0;4.7526,-7.7685,0;3.8866,-7.7673,0;3.0228,-6.266,0;

Duplicates CHEMBL102556_m1_s0_p0_t0;CHEMBL1179845_s0_p0_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102500-0000102749/CHEMBL102556_m1_s0_p0_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102500-0000102749/CHEMBL102556_m1_s0_p0_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102500-0000102749/CHEMBL102556_m1_s0_p0_t0.sdf

Formula	C₁₅H₁₈N₅O
MW	284.34
InChIKey	BAAPWYVBVRUONA-SZDJWNHCNA-N
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	39
Number_Heavy_Atoms	21
Number_Rings	2
Number_Bonds	40
Rotat_Bonds	6
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	6
HB_Donor	2
HB_Acceptor	0
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	2.71
logP	2.098
PSA	87.37
MR	83.5698
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	235.90287
PM7_Total_Energy_ev	-3302.30848
PM7_Electronic_Energy_ev	-22124.88974
PM7_Dipole_Debye	24.47971
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.477
PM7_LUMO_Energy_ev	-5.52
PM7_COSMO_Area_square_ang	333.98
PM7_COSMO_Volue_cubic_ang	347.4
PM7_Electron_Affinity_ev	5.52
PM7_Ionization_Energy_ev	10.477
PM7_Energy_Gap_ev	4.957
PM7_Global_Hardness_ev	2.4785
PM7_Global_Softness_ev	0.40346984062941293
PM7_Chemical_Potential_ev	-7.9985
PM7_Electronigativity_ev	7.9985
PM7_Back_Donation_Energy_ev	-0.619625
PM7_Electrophilicity_ev	12.906193715957233
OPENEYE_Name	1-[(~{E})-[4-[(1-methylpyridin-1-ium-3-yl)methoxy]phenyl]methyleneamino]guanidine
SMILES	c1cc(c[n+](c1)C)COc2ccc(cc2)C=NNC(=N)N
Canonical_SMILES	NC(=N)N/N=C/c1ccc(cc1)OCc1ccc[n+](c1)C
InChI	1/C15H18N5O/c1-20-8-2-3-13(10-20)11-21-14-6-4-12(5-7-14)9-18-19-15(16)17/h2-10H,11H2,1H3,(H4,16,17,19)/q+1/f/h16,19H,17H2
InChI_3D	1S/C15H18N5O/c1-20-8-2-3-13(10-20)11-21-14-6-4-12(5-7-14)9-18-19-15(16)17/h2-10H,11H2,1H3,(H4,16,17,19)/q+1/b18-9+
AuxInfo	1/1/N:14,1,4,2,3,5,6,7,12,8,15,9,10,11,13,16,19,17,20,18,21/E:(4,5)(6,7)(16,17)/F:m/E:(4,5)(6,7)/CRV:20+1/rA:39nCCCCCCCCCCCCCCCNNN+NNOHHHHHHHHHHHHHHHHHH/rB:;;d1;d2;s3;s1;;s2d3;s4d8;s5d6;s9;;;s10;w13;w12;d7s8s14;s13;s13s17;s11s15;s1;s2;s3;s4;s5;s6;s7;s8;s12;s14;s14;s14;s15;s15;s16;s19;s19;s20;/rC:-.8675,.4975,0;1.727,-3.0166,0;3.462,-3.0192,0;;1.7284,-2.0115,0;3.4634,-2.014,0;-.8675,1.5027,0;.8675,1.5027,0;2.5937,-3.5154,0;.8675,.4975,0;2.5966,-1.505,0;2.5923,-4.5154,0;4.3214,-6.5179,0;0,3.0104,0;1.7328,-.0038,0;5.1882,-6.0192,0;3.4576,-5.0167,0;0,2.0104,0;4.32,-7.5179,0;3.4561,-6.0167,0;2.5981,-.505,0;-1.3001,.2469,0;1.2939,-3.2667,0;3.8942,-3.2704,0;0,-.5,0;1.295,-1.7621,0;3.8975,-1.7659,0;-1.3012,1.7514,0;1.3012,1.7514,0;2.1589,-4.7648,0;-.5,3.0104,0;.5,3.0104,0;0,3.5104,0;1.9834,.4289,0;1.4822,-.4364,0;5.1889,-5.5192,0;4.7526,-7.7685,0;3.8866,-7.7673,0;3.0228,-6.266,0;
Duplicates	CHEMBL102556_m1_s0_p0_t0;CHEMBL1179845_s0_p0_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102500-0000102749/CHEMBL102556_m1_s0_p0_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102500-0000102749/CHEMBL102556_m1_s0_p0_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102500-0000102749/CHEMBL102556_m1_s0_p0_t0.sdf