CompChem-Database: compound details

CompChem-Database: details for selected entry

DB02044_s0_p0_t1 (2298)

Formula C₁₀H₁₇N₃

MW 179.26

InChIKey RODUKNYOEVZQPR-ARULQAQZNA-P

Entry_Date 2023-09-01

Net_Charge 2

Number_Atoms 30

Number_Heavy_Atoms 13

Number_Rings 1

Number_Bonds 30

Rotat_Bonds 3

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 3

HB_Donor 2

HB_Acceptor 0

OpenEye_HB_Donors 6

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 0.01

logP 1.2201

PSA 77.51

MR 57.3082

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 367.39224

PM7_Total_Energy_ev -2001.22783

PM7_Electronic_Energy_ev -12123.69066

PM7_Dipole_Debye 7.3535

PM7_Point_Group C1

PM7_HOMO_Energy_ev -16.332

PM7_LUMO_Energy_ev -6.908

PM7_COSMO_Area_square_ang 236.99

PM7_COSMO_Volue_cubic_ang 240.56

PM7_Electron_Affinity_ev 6.908

PM7_Ionization_Energy_ev 16.332

PM7_Energy_Gap_ev 9.424

PM7_Global_Hardness_ev 4.712

PM7_Global_Softness_ev 0.21222410865874364

PM7_Chemical_Potential_ev -11.62

PM7_Electronigativity_ev 11.62

PM7_Back_Donation_Energy_ev -1.178

PM7_Electrophilicity_ev 14.327716468590832

OPENEYE_Name (~{Z})-1-aminoethylidene-[[3-(azaniumylmethyl)phenyl]methyl]ammonium

SMILES c1cc(cc(c1)C[NH3+])C[NH+]=C(C)N

Canonical_SMILES [NH3+]Cc1cccc(c1)C/[NH]=C(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)/p+2/fC10H17N3/h11,13H,12H2/q+2

InChI_3D 1S/C10H16N3/c1-8(12)13-7-10-4-2-3-9(5-10)6-11/h2-5,13H,6-7,11-12H2,1H3/p+1/b13-8-

AuxInfo 1/1/N:8,1,3,2,4,10,9,7,6,5,13,11,12/F:m/rA:30nCCCCCCCCCCNN+N+HHHHHHHHHHHHHHHHH/rB:d1;s1;;s2d4;d3s4;;s7;s5;s6;s7;w7s9;s10;s1;s2;s3;s4;s8;s8;s8;s9;s9;s10;s10;s11;s11;s12;s13;s13;s13;/rC:-.8675,.4975,0;;-.8675,1.5027,0;.8675,1.5027,0;.8675,.4975,0;0,2.0104,0;3.4648,-.0063,0;3.4663,.9937,0;1.7328,-.0038,0;0,3.0104,0;4.3301,-.5075,0;2.5981,-.505,0;-1,3.0104,0;-1.3001,.2469,0;0,-.5,0;-1.3012,1.7514,0;1.3012,1.7514,0;2.9663,.9945,0;3.9663,.993,0;3.467,1.4937,0;1.4822,-.4364,0;1.9834,.4289,0;0,3.5104,0;.5,3.0104,0;4.7635,-.2582,0;4.3294,-1.0075,0;2.5974,-1.005,0;-1,2.5104,0;-1,3.5104,0;-1.5,3.0104,0;

Duplicates DB02044_s0_p0_t1;DB02044_s0_p7_t0;DB02044_s0_p7_t1

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/DB02044_s0_p0_t1.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/DB02044_s0_p0_t1.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/DB02044_s0_p0_t1.sdf

Formula	C₁₀H₁₇N₃
MW	179.26
InChIKey	RODUKNYOEVZQPR-ARULQAQZNA-P
Entry_Date	2023-09-01
Net_Charge	2
Number_Atoms	30
Number_Heavy_Atoms	13
Number_Rings	1
Number_Bonds	30
Rotat_Bonds	3
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	3
HB_Donor	2
HB_Acceptor	0
OpenEye_HB_Donors	6
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	0.01
logP	1.2201
PSA	77.51
MR	57.3082
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	367.39224
PM7_Total_Energy_ev	-2001.22783
PM7_Electronic_Energy_ev	-12123.69066
PM7_Dipole_Debye	7.3535
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-16.332
PM7_LUMO_Energy_ev	-6.908
PM7_COSMO_Area_square_ang	236.99
PM7_COSMO_Volue_cubic_ang	240.56
PM7_Electron_Affinity_ev	6.908
PM7_Ionization_Energy_ev	16.332
PM7_Energy_Gap_ev	9.424
PM7_Global_Hardness_ev	4.712
PM7_Global_Softness_ev	0.21222410865874364
PM7_Chemical_Potential_ev	-11.62
PM7_Electronigativity_ev	11.62
PM7_Back_Donation_Energy_ev	-1.178
PM7_Electrophilicity_ev	14.327716468590832
OPENEYE_Name	(~{Z})-1-aminoethylidene-[[3-(azaniumylmethyl)phenyl]methyl]ammonium
SMILES	c1cc(cc(c1)C[NH3+])C[NH+]=C(C)N
Canonical_SMILES	[NH3+]Cc1cccc(c1)C/[NH]=C(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)/p+2/fC10H17N3/h11,13H,12H2/q+2
InChI_3D	1S/C10H16N3/c1-8(12)13-7-10-4-2-3-9(5-10)6-11/h2-5,13H,6-7,11-12H2,1H3/p+1/b13-8-
AuxInfo	1/1/N:8,1,3,2,4,10,9,7,6,5,13,11,12/F:m/rA:30nCCCCCCCCCCNN+N+HHHHHHHHHHHHHHHHH/rB:d1;s1;;s2d4;d3s4;;s7;s5;s6;s7;w7s9;s10;s1;s2;s3;s4;s8;s8;s8;s9;s9;s10;s10;s11;s11;s12;s13;s13;s13;/rC:-.8675,.4975,0;;-.8675,1.5027,0;.8675,1.5027,0;.8675,.4975,0;0,2.0104,0;3.4648,-.0063,0;3.4663,.9937,0;1.7328,-.0038,0;0,3.0104,0;4.3301,-.5075,0;2.5981,-.505,0;-1,3.0104,0;-1.3001,.2469,0;0,-.5,0;-1.3012,1.7514,0;1.3012,1.7514,0;2.9663,.9945,0;3.9663,.993,0;3.467,1.4937,0;1.4822,-.4364,0;1.9834,.4289,0;0,3.5104,0;.5,3.0104,0;4.7635,-.2582,0;4.3294,-1.0075,0;2.5974,-1.005,0;-1,2.5104,0;-1,3.5104,0;-1.5,3.0104,0;
Duplicates	DB02044_s0_p0_t1;DB02044_s0_p7_t0;DB02044_s0_p7_t1
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/DB02044_s0_p0_t1.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/DB02044_s0_p0_t1.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/DB02044_s0_p0_t1.sdf