CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL105099_m2_s0_p0_t0 (5297)

Formula C₉H₁₂N₄O

MW 192.22

InChIKey NWNHXWIPOLXCLG-PMLOISDMNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 26

Number_Heavy_Atoms 14

Number_Rings 1

Number_Bonds 26

Rotat_Bonds 4

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 5

HB_Donor 2

HB_Acceptor 0

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 1.73

logP 1.7031

PSA 83.49

MR 55.4918

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 57.96028

PM7_Total_Energy_ev -2305.0082

PM7_Electronic_Energy_ev -12883.91757

PM7_Dipole_Debye 6.12248

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -8.513

PM7_LUMO_Energy_ev -0.297

PM7_COSMO_Area_square_ang 234.5

PM7_COSMO_Volue_cubic_ang 233.75

PM7_Electron_Affinity_ev 0.297

PM7_Ionization_Energy_ev 8.513

PM7_Energy_Gap_ev 8.216

PM7_Global_Hardness_ev 4.108

PM7_Global_Softness_ev 0.24342745861733203

PM7_Chemical_Potential_ev -4.405

PM7_Electronigativity_ev 4.405

PM7_Back_Donation_Energy_ev -1.027

PM7_Electrophilicity_ev 2.3617362463485883

OPENEYE_Name 1-[(~{E})-(2-methoxyphenyl)methyleneamino]guanidine

SMILES c1ccc(c(c1)C=NNC(=N)N)OC

Canonical_SMILES COc1ccccc1/C=N/NC(=N)N

InChI 1/C9H12N4O/c1-14-8-5-3-2-4-7(8)6-12-13-9(10)11/h2-6H,1H3,(H4,10,11,13)/f/h10,13H,11H2

InChI_3D 1S/C9H12N4O/c1-14-8-5-3-2-4-7(8)6-12-13-9(10)11/h2-6H,1H3,(H4,10,11,13)/b12-6+

AuxInfo 1/1/N:9,1,2,3,4,7,5,6,8,10,12,11,13,14/E:(10,11)/F:m/rA:26nCCCCCCCCCNNNNOHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;s5;;;w8;w7;s8;s8s11;s6s9;s1;s2;s3;s4;s7;s9;s9;s9;s10;s12;s12;s13;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;1.735,2.0001,0;4.3316,1.4925,0;-.866,3.5104,0;4.3286,.4925,0;2.5995,1.4976,0;5.1991,1.9899,0;3.467,1.995,0;0,3.0104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.7365,2.5001,0;-1.116,3.0774,0;-1.299,3.7604,0;-.616,3.9434,0;3.8949,.2438,0;5.6314,1.7386,0;5.2006,2.4899,0;3.4685,2.495,0;

Duplicates CHEMBL105099_m2_s0_p0_t0;CHEMBL1179932_s0_p0_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105000-0000105249/CHEMBL105099_m2_s0_p0_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105000-0000105249/CHEMBL105099_m2_s0_p0_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105000-0000105249/CHEMBL105099_m2_s0_p0_t0.sdf

Formula	C₉H₁₂N₄O
MW	192.22
InChIKey	NWNHXWIPOLXCLG-PMLOISDMNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	26
Number_Heavy_Atoms	14
Number_Rings	1
Number_Bonds	26
Rotat_Bonds	4
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	5
HB_Donor	2
HB_Acceptor	0
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	1.73
logP	1.7031
PSA	83.49
MR	55.4918
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	57.96028
PM7_Total_Energy_ev	-2305.0082
PM7_Electronic_Energy_ev	-12883.91757
PM7_Dipole_Debye	6.12248
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-8.513
PM7_LUMO_Energy_ev	-0.297
PM7_COSMO_Area_square_ang	234.5
PM7_COSMO_Volue_cubic_ang	233.75
PM7_Electron_Affinity_ev	0.297
PM7_Ionization_Energy_ev	8.513
PM7_Energy_Gap_ev	8.216
PM7_Global_Hardness_ev	4.108
PM7_Global_Softness_ev	0.24342745861733203
PM7_Chemical_Potential_ev	-4.405
PM7_Electronigativity_ev	4.405
PM7_Back_Donation_Energy_ev	-1.027
PM7_Electrophilicity_ev	2.3617362463485883
OPENEYE_Name	1-[(~{E})-(2-methoxyphenyl)methyleneamino]guanidine
SMILES	c1ccc(c(c1)C=NNC(=N)N)OC
Canonical_SMILES	COc1ccccc1/C=N/NC(=N)N
InChI	1/C9H12N4O/c1-14-8-5-3-2-4-7(8)6-12-13-9(10)11/h2-6H,1H3,(H4,10,11,13)/f/h10,13H,11H2
InChI_3D	1S/C9H12N4O/c1-14-8-5-3-2-4-7(8)6-12-13-9(10)11/h2-6H,1H3,(H4,10,11,13)/b12-6+
AuxInfo	1/1/N:9,1,2,3,4,7,5,6,8,10,12,11,13,14/E:(10,11)/F:m/rA:26nCCCCCCCCCNNNNOHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;s5;;;w8;w7;s8;s8s11;s6s9;s1;s2;s3;s4;s7;s9;s9;s9;s10;s12;s12;s13;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;1.735,2.0001,0;4.3316,1.4925,0;-.866,3.5104,0;4.3286,.4925,0;2.5995,1.4976,0;5.1991,1.9899,0;3.467,1.995,0;0,3.0104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.7365,2.5001,0;-1.116,3.0774,0;-1.299,3.7604,0;-.616,3.9434,0;3.8949,.2438,0;5.6314,1.7386,0;5.2006,2.4899,0;3.4685,2.495,0;
Duplicates	CHEMBL105099_m2_s0_p0_t0;CHEMBL1179932_s0_p0_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105000-0000105249/CHEMBL105099_m2_s0_p0_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105000-0000105249/CHEMBL105099_m2_s0_p0_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105000-0000105249/CHEMBL105099_m2_s0_p0_t0.sdf