CompChem-Database: compound details

CompChem-Database: details for selected entry

DB02044_s0_p0_t0 (2297)

Formula C₁₀H₁₅N₃

MW 177.25

InChIKey RODUKNYOEVZQPR-BAINRFMONA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 28

Number_Heavy_Atoms 13

Number_Rings 1

Number_Bonds 28

Rotat_Bonds 4

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 3

HB_Donor 2

HB_Acceptor 0

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 0.69

logP 2.423

PSA 61.9

MR 55.0878

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 38.18461

PM7_Total_Energy_ev -1988.85821

PM7_Electronic_Energy_ev -11658.40183

PM7_Dipole_Debye 3.70998

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.891

PM7_LUMO_Energy_ev -0.286

PM7_COSMO_Area_square_ang 233.67

PM7_COSMO_Volue_cubic_ang 238.45

PM7_Electron_Affinity_ev 0.286

PM7_Ionization_Energy_ev 8.891

PM7_Energy_Gap_ev 8.605

PM7_Global_Hardness_ev 4.3025

PM7_Global_Softness_ev 0.23242300987797793

PM7_Chemical_Potential_ev -4.5885

PM7_Electronigativity_ev 4.5885

PM7_Back_Donation_Energy_ev -1.075625

PM7_Electrophilicity_ev 2.4467556362579894

OPENEYE_Name ~{N}-[[3-(aminomethyl)phenyl]methyl]acetamidine

SMILES c1cc(cc(c1)CNC(=N)C)CN

Canonical_SMILES NCc1cccc(c1)CNC(=N)C

InChI 1/C10H15N3/c1-8(12)13-7-10-4-2-3-9(5-10)6-11/h2-5H,6-7,11H2,1H3,(H2,12,13)/f/h12-13H

InChI_3D 1S/C10H15N3/c1-8(12)13-7-10-4-2-3-9(5-10)6-11/h2-5H,6-7,11H2,1H3,(H2,12,13)

AuxInfo 1/1/N:8,1,2,3,4,9,10,7,5,6,12,11,13/F:m/rA:28nCCCCCCCCCCNNNHHHHHHHHHHHHHHH/rB:d1;s1;;s2d4;d3s4;;s7;s5;s6;w7;s9;s7s10;s1;s2;s3;s4;s8;s8;s8;s9;s9;s10;s10;s11;s12;s12;s13;/rC:-.8675,.4975,0;;-.8675,1.5027,0;.8675,1.5027,0;.8675,.4975,0;0,2.0104,0;.866,4.5104,0;.866,5.5104,0;1.7328,-.0038,0;0,3.0104,0;1.7321,4.0104,0;2.5981,-.505,0;0,4.0104,0;-1.3001,.2469,0;0,-.5,0;-1.3012,1.7514,0;1.3012,1.7514,0;1.366,5.5104,0;.366,5.5104,0;.866,6.0104,0;1.9834,.4289,0;1.4822,-.4364,0;-.5,3.0104,0;.5,3.0104,0;1.7321,3.5104,0;2.5974,-1.005,0;3.0315,-.2556,0;-.433,4.2604,0;

Duplicates DB02044_s0_p0_t0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/DB02044_s0_p0_t0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/DB02044_s0_p0_t0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/DB02044_s0_p0_t0.sdf

Formula	C₁₀H₁₅N₃
MW	177.25
InChIKey	RODUKNYOEVZQPR-BAINRFMONA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	28
Number_Heavy_Atoms	13
Number_Rings	1
Number_Bonds	28
Rotat_Bonds	4
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	3
HB_Donor	2
HB_Acceptor	0
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	0.69
logP	2.423
PSA	61.9
MR	55.0878
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	38.18461
PM7_Total_Energy_ev	-1988.85821
PM7_Electronic_Energy_ev	-11658.40183
PM7_Dipole_Debye	3.70998
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.891
PM7_LUMO_Energy_ev	-0.286
PM7_COSMO_Area_square_ang	233.67
PM7_COSMO_Volue_cubic_ang	238.45
PM7_Electron_Affinity_ev	0.286
PM7_Ionization_Energy_ev	8.891
PM7_Energy_Gap_ev	8.605
PM7_Global_Hardness_ev	4.3025
PM7_Global_Softness_ev	0.23242300987797793
PM7_Chemical_Potential_ev	-4.5885
PM7_Electronigativity_ev	4.5885
PM7_Back_Donation_Energy_ev	-1.075625
PM7_Electrophilicity_ev	2.4467556362579894
OPENEYE_Name	~{N}-[[3-(aminomethyl)phenyl]methyl]acetamidine
SMILES	c1cc(cc(c1)CNC(=N)C)CN
Canonical_SMILES	NCc1cccc(c1)CNC(=N)C
InChI	1/C10H15N3/c1-8(12)13-7-10-4-2-3-9(5-10)6-11/h2-5H,6-7,11H2,1H3,(H2,12,13)/f/h12-13H
InChI_3D	1S/C10H15N3/c1-8(12)13-7-10-4-2-3-9(5-10)6-11/h2-5H,6-7,11H2,1H3,(H2,12,13)
AuxInfo	1/1/N:8,1,2,3,4,9,10,7,5,6,12,11,13/F:m/rA:28nCCCCCCCCCCNNNHHHHHHHHHHHHHHH/rB:d1;s1;;s2d4;d3s4;;s7;s5;s6;w7;s9;s7s10;s1;s2;s3;s4;s8;s8;s8;s9;s9;s10;s10;s11;s12;s12;s13;/rC:-.8675,.4975,0;;-.8675,1.5027,0;.8675,1.5027,0;.8675,.4975,0;0,2.0104,0;.866,4.5104,0;.866,5.5104,0;1.7328,-.0038,0;0,3.0104,0;1.7321,4.0104,0;2.5981,-.505,0;0,4.0104,0;-1.3001,.2469,0;0,-.5,0;-1.3012,1.7514,0;1.3012,1.7514,0;1.366,5.5104,0;.366,5.5104,0;.866,6.0104,0;1.9834,.4289,0;1.4822,-.4364,0;-.5,3.0104,0;.5,3.0104,0;1.7321,3.5104,0;2.5974,-1.005,0;3.0315,-.2556,0;-.433,4.2604,0;
Duplicates	DB02044_s0_p0_t0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/DB02044_s0_p0_t0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/DB02044_s0_p0_t0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/DB02044_s0_p0_t0.sdf