CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL105099_m2_s0_p0_t1 (5298)

Formula C₉H₁₃N₄O

MW 193.23

InChIKey CHCNXNOUIAJGSY-MALMFGDWNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 27

Number_Heavy_Atoms 14

Number_Rings 1

Number_Bonds 27

Rotat_Bonds 4

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 5

HB_Donor 1

HB_Acceptor 0

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 0.41

logP 2.5551

PSA 85.99

MR 54.8238

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 196.80393

PM7_Total_Energy_ev -2312.27689

PM7_Electronic_Energy_ev -13485.69915

PM7_Dipole_Debye 12.15044

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.865

PM7_LUMO_Energy_ev -5.802

PM7_COSMO_Area_square_ang 233.35

PM7_COSMO_Volue_cubic_ang 238.67

PM7_Electron_Affinity_ev 5.802

PM7_Ionization_Energy_ev 11.865

PM7_Energy_Gap_ev 6.063

PM7_Global_Hardness_ev 3.0315

PM7_Global_Softness_ev 0.32986970146792016

PM7_Chemical_Potential_ev -8.8335

PM7_Electronigativity_ev 8.8335

PM7_Back_Donation_Energy_ev -0.757875

PM7_Electrophilicity_ev 12.869985526966849

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

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

Canonical_SMILES COc1ccccc1C/N=N/C(=[NH2])N

InChI 1/C9H12N4O/c1-14-8-5-3-2-4-7(8)6-12-13-9(10)11/h2-5H,6H2,1H3,(H3,10,11)/p+1/fC9H13N4O/h10-11H2/q+1

InChI_3D 1S/C9H13N4O/c1-14-8-5-3-2-4-7(8)6-12-13-9(10)11/h2-5H,6,10-11H2,1H3/b13-12+

AuxInfo 1/1/N:8,1,2,3,4,9,5,6,7,12,13,11,10,14/E:(10,11)/F:m/E:m/rA:27nCCCCCCCCCNNNN+OHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;s5;s7;s9w10;s7;d7;s6s8;s1;s2;s3;s4;s8;s8;s8;s9;s9;s12;s12;s13;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;-.866,3.5104,0;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;-1.116,3.0774,0;-1.299,3.7604,0;-.616,3.9434,0;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;

Duplicates CHEMBL105099_m2_s0_p0_t1;CHEMBL105099_m2_s0_p7_t1;CHEMBL1179932_s0_p0_t1;CHEMBL1179932_s0_p7_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105000-0000105249/CHEMBL105099_m2_s0_p0_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105000-0000105249/CHEMBL105099_m2_s0_p0_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105000-0000105249/CHEMBL105099_m2_s0_p0_t1.sdf

Formula	C₉H₁₃N₄O
MW	193.23
InChIKey	CHCNXNOUIAJGSY-MALMFGDWNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	27
Number_Heavy_Atoms	14
Number_Rings	1
Number_Bonds	27
Rotat_Bonds	4
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	5
HB_Donor	1
HB_Acceptor	0
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	0.41
logP	2.5551
PSA	85.99
MR	54.8238
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	196.80393
PM7_Total_Energy_ev	-2312.27689
PM7_Electronic_Energy_ev	-13485.69915
PM7_Dipole_Debye	12.15044
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.865
PM7_LUMO_Energy_ev	-5.802
PM7_COSMO_Area_square_ang	233.35
PM7_COSMO_Volue_cubic_ang	238.67
PM7_Electron_Affinity_ev	5.802
PM7_Ionization_Energy_ev	11.865
PM7_Energy_Gap_ev	6.063
PM7_Global_Hardness_ev	3.0315
PM7_Global_Softness_ev	0.32986970146792016
PM7_Chemical_Potential_ev	-8.8335
PM7_Electronigativity_ev	8.8335
PM7_Back_Donation_Energy_ev	-0.757875
PM7_Electrophilicity_ev	12.869985526966849
OPENEYE_Name	[amino-[(~{E})-(2-methoxyphenyl)methylazo]methylene]ammonium
SMILES	c1ccc(c(c1)CN=NC(=[NH2+])N)OC
Canonical_SMILES	COc1ccccc1C/N=N/C(=[NH2])N
InChI	1/C9H12N4O/c1-14-8-5-3-2-4-7(8)6-12-13-9(10)11/h2-5H,6H2,1H3,(H3,10,11)/p+1/fC9H13N4O/h10-11H2/q+1
InChI_3D	1S/C9H13N4O/c1-14-8-5-3-2-4-7(8)6-12-13-9(10)11/h2-5H,6,10-11H2,1H3/b13-12+
AuxInfo	1/1/N:8,1,2,3,4,9,5,6,7,12,13,11,10,14/E:(10,11)/F:m/E:m/rA:27nCCCCCCCCCNNNN+OHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;s5;s7;s9w10;s7;d7;s6s8;s1;s2;s3;s4;s8;s8;s8;s9;s9;s12;s12;s13;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;-.866,3.5104,0;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;-1.116,3.0774,0;-1.299,3.7604,0;-.616,3.9434,0;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;
Duplicates	CHEMBL105099_m2_s0_p0_t1;CHEMBL105099_m2_s0_p7_t1;CHEMBL1179932_s0_p0_t1;CHEMBL1179932_s0_p7_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105000-0000105249/CHEMBL105099_m2_s0_p0_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105000-0000105249/CHEMBL105099_m2_s0_p0_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105000-0000105249/CHEMBL105099_m2_s0_p0_t1.sdf