CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI10618_m1_s0_p0 (4772)

Formula C₇H₉N₃

MW 135.17

InChIKey WPANETAWYGDRLL-IIWPBHAHNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 19

Number_Heavy_Atoms 10

Number_Rings 1

Number_Bonds 19

Rotat_Bonds 1

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 3

HB_Donor 2

HB_Acceptor 0

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP -0.33

logP 1.9341

PSA 75.89

MR 42.1105

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 42.75592

PM7_Total_Energy_ev -1539.44983

PM7_Electronic_Energy_ev -7618.62862

PM7_Dipole_Debye 5.61685

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.693

PM7_LUMO_Energy_ev -0.064

PM7_COSMO_Area_square_ang 173.08

PM7_COSMO_Volue_cubic_ang 169.92

PM7_Electron_Affinity_ev 0.064

PM7_Ionization_Energy_ev 8.693

PM7_Energy_Gap_ev 8.629

PM7_Global_Hardness_ev 4.3145

PM7_Global_Softness_ev 0.23177656738903696

PM7_Chemical_Potential_ev -4.3785

PM7_Electronigativity_ev 4.3785

PM7_Back_Donation_Energy_ev -1.078625

PM7_Electrophilicity_ev 2.2217246784100126

OPENEYE_Name 4-aminobenzamidine

SMILES c1cc(ccc1C(=N)N)N

Canonical_SMILES Nc1ccc(cc1)C(=N)N

InChI 1/C7H9N3/c8-6-3-1-5(2-4-6)7(9)10/h1-4H,8H2,(H3,9,10)/f/h9H,10H2

InChI_3D 1S/C7H9N3/c8-6-3-1-5(2-4-6)7(9)10/h1-4H,8H2,(H3,9,10)

AuxInfo 1/1/N:1,2,3,4,5,6,7,9,8,10/E:(1,2)(3,4)(9,10)/F:m/E:(1,2)(3,4)/rA:19nCCCCCCCNNNHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;s5;w7;s6;s7;s1;s2;s3;s4;s8;s9;s9;s10;s10;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;0,-1,0;-.866,-1.5,0;0,3.0104,0;.866,-1.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-.866,-2,0;-.433,3.2604,0;.433,3.2604,0;1.299,-1.25,0;.866,-2,0;

Duplicates ChEBI10618_m1_s0_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000010500-0000010749/ChEBI10618_m1_s0_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000010500-0000010749/ChEBI10618_m1_s0_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000010500-0000010749/ChEBI10618_m1_s0_p0.sdf

Formula	C₇H₉N₃
MW	135.17
InChIKey	WPANETAWYGDRLL-IIWPBHAHNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	19
Number_Heavy_Atoms	10
Number_Rings	1
Number_Bonds	19
Rotat_Bonds	1
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	3
HB_Donor	2
HB_Acceptor	0
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	-0.33
logP	1.9341
PSA	75.89
MR	42.1105
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	42.75592
PM7_Total_Energy_ev	-1539.44983
PM7_Electronic_Energy_ev	-7618.62862
PM7_Dipole_Debye	5.61685
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.693
PM7_LUMO_Energy_ev	-0.064
PM7_COSMO_Area_square_ang	173.08
PM7_COSMO_Volue_cubic_ang	169.92
PM7_Electron_Affinity_ev	0.064
PM7_Ionization_Energy_ev	8.693
PM7_Energy_Gap_ev	8.629
PM7_Global_Hardness_ev	4.3145
PM7_Global_Softness_ev	0.23177656738903696
PM7_Chemical_Potential_ev	-4.3785
PM7_Electronigativity_ev	4.3785
PM7_Back_Donation_Energy_ev	-1.078625
PM7_Electrophilicity_ev	2.2217246784100126
OPENEYE_Name	4-aminobenzamidine
SMILES	c1cc(ccc1C(=N)N)N
Canonical_SMILES	Nc1ccc(cc1)C(=N)N
InChI	1/C7H9N3/c8-6-3-1-5(2-4-6)7(9)10/h1-4H,8H2,(H3,9,10)/f/h9H,10H2
InChI_3D	1S/C7H9N3/c8-6-3-1-5(2-4-6)7(9)10/h1-4H,8H2,(H3,9,10)
AuxInfo	1/1/N:1,2,3,4,5,6,7,9,8,10/E:(1,2)(3,4)(9,10)/F:m/E:(1,2)(3,4)/rA:19nCCCCCCCNNNHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;s5;w7;s6;s7;s1;s2;s3;s4;s8;s9;s9;s10;s10;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;0,-1,0;-.866,-1.5,0;0,3.0104,0;.866,-1.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-.866,-2,0;-.433,3.2604,0;.433,3.2604,0;1.299,-1.25,0;.866,-2,0;
Duplicates	ChEBI10618_m1_s0_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000010500-0000010749/ChEBI10618_m1_s0_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000010500-0000010749/ChEBI10618_m1_s0_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000010500-0000010749/ChEBI10618_m1_s0_p0.sdf