CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI41033_s0_p0 (12977)

Formula C₇H₈N₂

MW 120.15

InChIKey PXXJHWLDUBFPOL-BAIWCYJPNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 17

Number_Heavy_Atoms 9

Number_Rings 1

Number_Bonds 17

Rotat_Bonds 1

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 2

HB_Donor 1

HB_Acceptor 0

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 0.44

logP 1.7707

PSA 49.87

MR 37.7061

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 46.40829

PM7_Total_Energy_ev -1339.40726

PM7_Electronic_Energy_ev -6310.13049

PM7_Dipole_Debye 3.57202

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.469

PM7_LUMO_Energy_ev -0.31

PM7_COSMO_Area_square_ang 158.95

PM7_COSMO_Volue_cubic_ang 153.67

PM7_Electron_Affinity_ev 0.31

PM7_Ionization_Energy_ev 9.469

PM7_Energy_Gap_ev 9.159

PM7_Global_Hardness_ev 4.5795

PM7_Global_Softness_ev 0.21836445026749646

PM7_Chemical_Potential_ev -4.8895

PM7_Electronigativity_ev 4.8895

PM7_Back_Donation_Energy_ev -1.144875

PM7_Electrophilicity_ev 2.6102424118353533

OPENEYE_Name benzamidine

SMILES c1ccc(cc1)C(=N)N

Canonical_SMILES NC(=N)c1ccccc1

InChI 1/C7H8N2/c8-7(9)6-4-2-1-3-5-6/h1-5H,(H3,8,9)/f/h8H,9H2

InChI_3D 1S/C7H8N2/c8-7(9)6-4-2-1-3-5-6/h1-5H,(H3,8,9)

AuxInfo 1/1/N:1,2,3,4,5,6,7,8,9/E:(2,3)(4,5)(8,9)/F:m/E:(2,3)(4,5)/rA:17nCCCCCCCNNHHHHHHHH/rB:d1;s1;s2;d3;d4s5;s6;w7;s7;s1;s2;s3;s4;s5;s8;s9;s9;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;0,3.0104,0;-.866,3.5104,0;.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;-.866,4.0104,0;.866,4.0104,0;1.299,3.2604,0;

Duplicates ChEBI41033_s0_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000041000-0000041249/ChEBI41033_s0_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000041000-0000041249/ChEBI41033_s0_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000041000-0000041249/ChEBI41033_s0_p0.sdf

Formula	C₇H₈N₂
MW	120.15
InChIKey	PXXJHWLDUBFPOL-BAIWCYJPNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	17
Number_Heavy_Atoms	9
Number_Rings	1
Number_Bonds	17
Rotat_Bonds	1
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	2
HB_Donor	1
HB_Acceptor	0
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	0.44
logP	1.7707
PSA	49.87
MR	37.7061
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	46.40829
PM7_Total_Energy_ev	-1339.40726
PM7_Electronic_Energy_ev	-6310.13049
PM7_Dipole_Debye	3.57202
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.469
PM7_LUMO_Energy_ev	-0.31
PM7_COSMO_Area_square_ang	158.95
PM7_COSMO_Volue_cubic_ang	153.67
PM7_Electron_Affinity_ev	0.31
PM7_Ionization_Energy_ev	9.469
PM7_Energy_Gap_ev	9.159
PM7_Global_Hardness_ev	4.5795
PM7_Global_Softness_ev	0.21836445026749646
PM7_Chemical_Potential_ev	-4.8895
PM7_Electronigativity_ev	4.8895
PM7_Back_Donation_Energy_ev	-1.144875
PM7_Electrophilicity_ev	2.6102424118353533
OPENEYE_Name	benzamidine
SMILES	c1ccc(cc1)C(=N)N
Canonical_SMILES	NC(=N)c1ccccc1
InChI	1/C7H8N2/c8-7(9)6-4-2-1-3-5-6/h1-5H,(H3,8,9)/f/h8H,9H2
InChI_3D	1S/C7H8N2/c8-7(9)6-4-2-1-3-5-6/h1-5H,(H3,8,9)
AuxInfo	1/1/N:1,2,3,4,5,6,7,8,9/E:(2,3)(4,5)(8,9)/F:m/E:(2,3)(4,5)/rA:17nCCCCCCCNNHHHHHHHH/rB:d1;s1;s2;d3;d4s5;s6;w7;s7;s1;s2;s3;s4;s5;s8;s9;s9;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;0,3.0104,0;-.866,3.5104,0;.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;-.866,4.0104,0;.866,4.0104,0;1.299,3.2604,0;
Duplicates	ChEBI41033_s0_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000041000-0000041249/ChEBI41033_s0_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000041000-0000041249/ChEBI41033_s0_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000041000-0000041249/ChEBI41033_s0_p0.sdf