CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL105616_m2_s0_p0_t1 (5818)

Formula C₈H₁₁N₄O

MW 179.2

InChIKey SBGSJROROKTXQC-HNBARZJRNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 24

Number_Heavy_Atoms 13

Number_Rings 1

Number_Bonds 24

Rotat_Bonds 4

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 5

HB_Donor 2

HB_Acceptor 1

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP -0.33

logP 2.2521

PSA 96.99

MR 50.3548

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 192.84466

PM7_Total_Energy_ev -2162.72438

PM7_Electronic_Energy_ev -11823.07744

PM7_Dipole_Debye 11.47991

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.155

PM7_LUMO_Energy_ev -5.866

PM7_COSMO_Area_square_ang 213.49

PM7_COSMO_Volue_cubic_ang 216.59

PM7_Electron_Affinity_ev 5.866

PM7_Ionization_Energy_ev 12.155

PM7_Energy_Gap_ev 6.289

PM7_Global_Hardness_ev 3.1445

PM7_Global_Softness_ev 0.3180155827635554

PM7_Chemical_Potential_ev -9.0105

PM7_Electronigativity_ev 9.0105

PM7_Back_Donation_Energy_ev -0.786125

PM7_Electrophilicity_ev 12.90970110510415

OPENEYE_Name [amino-[(~{E})-(2-hydroxyphenyl)methylazo]methylene]ammonium

SMILES c1ccc(c(c1)CN=NC(=[NH2+])N)O

Canonical_SMILES NC(=[NH2])/N=N/Cc1ccccc1O

InChI 1/C8H10N4O/c9-8(10)12-11-5-6-3-1-2-4-7(6)13/h1-4,13H,5H2,(H3,9,10)/p+1/fC8H11N4O/h9-10H2/q+1

InChI_3D 1S/C8H11N4O/c9-8(10)12-11-5-6-3-1-2-4-7(6)13/h1-4,13H,5,9-10H2/b12-11+

AuxInfo 1/1/N:1,2,3,4,8,5,6,7,11,12,10,9,13/E:(9,10)/F:m/E:m/rA:24nCCCCCCCCNNNN+OHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;s5;s7;s8w9;s7;d7;s6;s1;s2;s3;s4;s8;s8;s11;s11;s12;s12;s13;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;3.4729,3.995,0;1.735,2.0001,0;2.6054,3.4976,0;2.6025,2.4976,0;3.4759,4.995,0;4.3375,3.4925,0;0,3.0104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.4863,2.4339,0;1.9837,1.5664,0;3.9096,5.2437,0;3.0436,5.2463,0;4.7712,3.7412,0;4.336,2.9925,0;-.433,3.2604,0;

Duplicates CHEMBL105616_m2_s0_p0_t1;CHEMBL105616_m2_s0_p7_t1;CHEMBL1179951_s0_p0_t1;CHEMBL1179951_s0_p7_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105500-0000105749/CHEMBL105616_m2_s0_p0_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105500-0000105749/CHEMBL105616_m2_s0_p0_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105500-0000105749/CHEMBL105616_m2_s0_p0_t1.sdf

Formula	C₈H₁₁N₄O
MW	179.2
InChIKey	SBGSJROROKTXQC-HNBARZJRNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	24
Number_Heavy_Atoms	13
Number_Rings	1
Number_Bonds	24
Rotat_Bonds	4
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	5
HB_Donor	2
HB_Acceptor	1
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	-0.33
logP	2.2521
PSA	96.99
MR	50.3548
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	192.84466
PM7_Total_Energy_ev	-2162.72438
PM7_Electronic_Energy_ev	-11823.07744
PM7_Dipole_Debye	11.47991
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.155
PM7_LUMO_Energy_ev	-5.866
PM7_COSMO_Area_square_ang	213.49
PM7_COSMO_Volue_cubic_ang	216.59
PM7_Electron_Affinity_ev	5.866
PM7_Ionization_Energy_ev	12.155
PM7_Energy_Gap_ev	6.289
PM7_Global_Hardness_ev	3.1445
PM7_Global_Softness_ev	0.3180155827635554
PM7_Chemical_Potential_ev	-9.0105
PM7_Electronigativity_ev	9.0105
PM7_Back_Donation_Energy_ev	-0.786125
PM7_Electrophilicity_ev	12.90970110510415
OPENEYE_Name	[amino-[(~{E})-(2-hydroxyphenyl)methylazo]methylene]ammonium
SMILES	c1ccc(c(c1)CN=NC(=[NH2+])N)O
Canonical_SMILES	NC(=[NH2])/N=N/Cc1ccccc1O
InChI	1/C8H10N4O/c9-8(10)12-11-5-6-3-1-2-4-7(6)13/h1-4,13H,5H2,(H3,9,10)/p+1/fC8H11N4O/h9-10H2/q+1
InChI_3D	1S/C8H11N4O/c9-8(10)12-11-5-6-3-1-2-4-7(6)13/h1-4,13H,5,9-10H2/b12-11+
AuxInfo	1/1/N:1,2,3,4,8,5,6,7,11,12,10,9,13/E:(9,10)/F:m/E:m/rA:24nCCCCCCCCNNNN+OHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;s5;s7;s8w9;s7;d7;s6;s1;s2;s3;s4;s8;s8;s11;s11;s12;s12;s13;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;3.4729,3.995,0;1.735,2.0001,0;2.6054,3.4976,0;2.6025,2.4976,0;3.4759,4.995,0;4.3375,3.4925,0;0,3.0104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.4863,2.4339,0;1.9837,1.5664,0;3.9096,5.2437,0;3.0436,5.2463,0;4.7712,3.7412,0;4.336,2.9925,0;-.433,3.2604,0;
Duplicates	CHEMBL105616_m2_s0_p0_t1;CHEMBL105616_m2_s0_p7_t1;CHEMBL1179951_s0_p0_t1;CHEMBL1179951_s0_p7_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105500-0000105749/CHEMBL105616_m2_s0_p0_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105500-0000105749/CHEMBL105616_m2_s0_p0_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105500-0000105749/CHEMBL105616_m2_s0_p0_t1.sdf