CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL110615_s0_p0 (11474)

Formula C₈H₉N₃O

MW 163.18

InChIKey AJDQRQQNNLZLPM-ZMZQLXLHNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 21

Number_Heavy_Atoms 12

Number_Rings 1

Number_Bonds 21

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 4

HB_Donor 2

HB_Acceptor 1

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 0.47

logP 1.5008

PSA 78.97

MR 45.7363

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 12.78893

PM7_Total_Energy_ev -1957.26779

PM7_Electronic_Energy_ev -10127.36327

PM7_Dipole_Debye 7.2941

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.381

PM7_LUMO_Energy_ev -0.853

PM7_COSMO_Area_square_ang 195.44

PM7_COSMO_Volue_cubic_ang 192.66

PM7_Electron_Affinity_ev 0.853

PM7_Ionization_Energy_ev 9.381

PM7_Energy_Gap_ev 8.528

PM7_Global_Hardness_ev 4.264

PM7_Global_Softness_ev 0.23452157598499063

PM7_Chemical_Potential_ev -5.117

PM7_Electronigativity_ev 5.117

PM7_Back_Donation_Energy_ev -1.066

PM7_Electrophilicity_ev 3.0703200046904313

OPENEYE_Name ~{N}-carbamimidoylbenzamide

SMILES c1ccc(cc1)C(=O)NC(=N)N

Canonical_SMILES O=C(c1ccccc1)NC(=N)N

InChI 1/C8H9N3O/c9-8(10)11-7(12)6-4-2-1-3-5-6/h1-5H,(H4,9,10,11,12)/f/h9,11H,10H2

InChI_3D 1S/C8H9N3O/c9-8(10)11-7(12)6-4-2-1-3-5-6/h1-5H,(H4,9,10,11,12)

AuxInfo 1/1/N:1,2,3,4,5,6,7,8,9,10,11,12/E:(2,3)(4,5)(9,10)/F:m/E:(2,3)(4,5)/rA:21nCCCCCCCCNNNOHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;s6;;w8;s8;s7s8;d7;s1;s2;s3;s4;s5;s9;s10;s10;s11;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;0,3.0104,0;-.866,4.5104,0;0,5.0104,0;-1.7321,5.0104,0;-.866,3.5104,0;.866,3.5104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;0,5.5104,0;-2.1651,4.7604,0;-1.7321,5.5104,0;-1.299,3.2604,0;

Duplicates CHEMBL110615_s0_p0;CHEMBL1911971_m2_s0_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110500-0000110749/CHEMBL110615_s0_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110500-0000110749/CHEMBL110615_s0_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110500-0000110749/CHEMBL110615_s0_p0.sdf

Formula	C₈H₉N₃O
MW	163.18
InChIKey	AJDQRQQNNLZLPM-ZMZQLXLHNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	21
Number_Heavy_Atoms	12
Number_Rings	1
Number_Bonds	21
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	4
HB_Donor	2
HB_Acceptor	1
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	0.47
logP	1.5008
PSA	78.97
MR	45.7363
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	12.78893
PM7_Total_Energy_ev	-1957.26779
PM7_Electronic_Energy_ev	-10127.36327
PM7_Dipole_Debye	7.2941
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.381
PM7_LUMO_Energy_ev	-0.853
PM7_COSMO_Area_square_ang	195.44
PM7_COSMO_Volue_cubic_ang	192.66
PM7_Electron_Affinity_ev	0.853
PM7_Ionization_Energy_ev	9.381
PM7_Energy_Gap_ev	8.528
PM7_Global_Hardness_ev	4.264
PM7_Global_Softness_ev	0.23452157598499063
PM7_Chemical_Potential_ev	-5.117
PM7_Electronigativity_ev	5.117
PM7_Back_Donation_Energy_ev	-1.066
PM7_Electrophilicity_ev	3.0703200046904313
OPENEYE_Name	~{N}-carbamimidoylbenzamide
SMILES	c1ccc(cc1)C(=O)NC(=N)N
Canonical_SMILES	O=C(c1ccccc1)NC(=N)N
InChI	1/C8H9N3O/c9-8(10)11-7(12)6-4-2-1-3-5-6/h1-5H,(H4,9,10,11,12)/f/h9,11H,10H2
InChI_3D	1S/C8H9N3O/c9-8(10)11-7(12)6-4-2-1-3-5-6/h1-5H,(H4,9,10,11,12)
AuxInfo	1/1/N:1,2,3,4,5,6,7,8,9,10,11,12/E:(2,3)(4,5)(9,10)/F:m/E:(2,3)(4,5)/rA:21nCCCCCCCCNNNOHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;s6;;w8;s8;s7s8;d7;s1;s2;s3;s4;s5;s9;s10;s10;s11;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;0,3.0104,0;-.866,4.5104,0;0,5.0104,0;-1.7321,5.0104,0;-.866,3.5104,0;.866,3.5104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;0,5.5104,0;-2.1651,4.7604,0;-1.7321,5.5104,0;-1.299,3.2604,0;
Duplicates	CHEMBL110615_s0_p0;CHEMBL1911971_m2_s0_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110500-0000110749/CHEMBL110615_s0_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110500-0000110749/CHEMBL110615_s0_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110500-0000110749/CHEMBL110615_s0_p0.sdf