CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL110615_s0_p7 (11475)

Formula C₈H₁₀N₃O

MW 164.19

InChIKey AJDQRQQNNLZLPM-QMDCOLRGNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 22

Number_Heavy_Atoms 12

Number_Rings 1

Number_Bonds 22

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 4

HB_Donor 2

HB_Acceptor 1

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 0.47

logP 1.715

PSA 81.14

MR 46.699

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 141.08988

PM7_Total_Energy_ev -1965.05075

PM7_Electronic_Energy_ev -10366.34175

PM7_Dipole_Debye 9.62828

PM7_Point_Group C1

PM7_HOMO_Energy_ev -13.277

PM7_LUMO_Energy_ev -4.805

PM7_COSMO_Area_square_ang 197.51

PM7_COSMO_Volue_cubic_ang 196.02

PM7_Electron_Affinity_ev 4.805

PM7_Ionization_Energy_ev 13.277

PM7_Energy_Gap_ev 8.472

PM7_Global_Hardness_ev 4.236

PM7_Global_Softness_ev 0.2360717658168083

PM7_Chemical_Potential_ev -9.041

PM7_Electronigativity_ev 9.041

PM7_Back_Donation_Energy_ev -1.059

PM7_Electrophilicity_ev 9.648215415486307

OPENEYE_Name [amino(benzamido)methylene]ammonium

SMILES c1ccc(cc1)C(=O)NC(=[NH2+])N

Canonical_SMILES O=C(c1ccccc1)NC(=[NH2])N

InChI 1/C8H9N3O/c9-8(10)11-7(12)6-4-2-1-3-5-6/h1-5H,(H4,9,10,11,12)/p+1/fC8H10N3O/h11H,9-10H2/q+1

InChI_3D 1S/C8H10N3O/c9-8(10)11-7(12)6-4-2-1-3-5-6/h1-5H,9-10H2,(H,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:m/rA:22nCCCCCCCCN+NNOHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;s6;;d8;s8;s7s8;d7;s1;s2;s3;s4;s5;s9;s10;s10;s11;s9;/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;.433,4.7604,0;-2.1651,4.7604,0;-1.7321,5.5104,0;-1.299,3.2604,0;0,5.5104,0;

Duplicates CHEMBL110615_s0_p7;CHEMBL1911971_m2_s0_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110500-0000110749/CHEMBL110615_s0_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110500-0000110749/CHEMBL110615_s0_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110500-0000110749/CHEMBL110615_s0_p7.sdf

Formula	C₈H₁₀N₃O
MW	164.19
InChIKey	AJDQRQQNNLZLPM-QMDCOLRGNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	22
Number_Heavy_Atoms	12
Number_Rings	1
Number_Bonds	22
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	4
HB_Donor	2
HB_Acceptor	1
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	0.47
logP	1.715
PSA	81.14
MR	46.699
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	141.08988
PM7_Total_Energy_ev	-1965.05075
PM7_Electronic_Energy_ev	-10366.34175
PM7_Dipole_Debye	9.62828
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-13.277
PM7_LUMO_Energy_ev	-4.805
PM7_COSMO_Area_square_ang	197.51
PM7_COSMO_Volue_cubic_ang	196.02
PM7_Electron_Affinity_ev	4.805
PM7_Ionization_Energy_ev	13.277
PM7_Energy_Gap_ev	8.472
PM7_Global_Hardness_ev	4.236
PM7_Global_Softness_ev	0.2360717658168083
PM7_Chemical_Potential_ev	-9.041
PM7_Electronigativity_ev	9.041
PM7_Back_Donation_Energy_ev	-1.059
PM7_Electrophilicity_ev	9.648215415486307
OPENEYE_Name	[amino(benzamido)methylene]ammonium
SMILES	c1ccc(cc1)C(=O)NC(=[NH2+])N
Canonical_SMILES	O=C(c1ccccc1)NC(=[NH2])N
InChI	1/C8H9N3O/c9-8(10)11-7(12)6-4-2-1-3-5-6/h1-5H,(H4,9,10,11,12)/p+1/fC8H10N3O/h11H,9-10H2/q+1
InChI_3D	1S/C8H10N3O/c9-8(10)11-7(12)6-4-2-1-3-5-6/h1-5H,9-10H2,(H,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:m/rA:22nCCCCCCCCN+NNOHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;s6;;d8;s8;s7s8;d7;s1;s2;s3;s4;s5;s9;s10;s10;s11;s9;/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;.433,4.7604,0;-2.1651,4.7604,0;-1.7321,5.5104,0;-1.299,3.2604,0;0,5.5104,0;
Duplicates	CHEMBL110615_s0_p7;CHEMBL1911971_m2_s0_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110500-0000110749/CHEMBL110615_s0_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110500-0000110749/CHEMBL110615_s0_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110500-0000110749/CHEMBL110615_s0_p7.sdf