CompChem-Database: compound details

CompChem-Database: details for selected entry

DB00217_p7 (152)

Formula C₁₀H₁₆N₃

MW 178.26

InChIKey NIVZHWNOUVJHKV-FWYVSVTRNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 29

Number_Heavy_Atoms 13

Number_Rings 1

Number_Bonds 29

Rotat_Bonds 4

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 3

HB_Donor 2

HB_Acceptor 0

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 1.13

logP 1.9774

PSA 47.91

MR 56.0801

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 171.64049

PM7_Total_Energy_ev -1996.386

PM7_Electronic_Energy_ev -12073.38036

PM7_Dipole_Debye 8.20229

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -12.781

PM7_LUMO_Energy_ev -3.742

PM7_COSMO_Area_square_ang 236.4

PM7_COSMO_Volue_cubic_ang 240.9

PM7_Electron_Affinity_ev 3.742

PM7_Ionization_Energy_ev 12.781

PM7_Energy_Gap_ev 9.039

PM7_Global_Hardness_ev 4.5195

PM7_Global_Softness_ev 0.22126341409447947

PM7_Chemical_Potential_ev -8.2615

PM7_Electronigativity_ev 8.2615

PM7_Back_Donation_Energy_ev -1.129875

PM7_Electrophilicity_ev 7.550877558358225

OPENEYE_Name (~{E})-[(benzylamino)-(methylamino)methylene]-methyl-ammonium

SMILES c1ccc(cc1)CNC(=[NH+]C)NC

Canonical_SMILES CN/C(=[NH]C)/NCc1ccccc1

InChI 1/C10H15N3/c1-11-10(12-2)13-8-9-6-4-3-5-7-9/h3-7H,8H2,1-2H3,(H2,11,12,13)/p+1/fC10H16N3/h11-13H/q+1

InChI_3D 1S/C10H16N3/c1-11-10(12-2)13-8-9-6-4-3-5-7-9/h3-7,11-13H,8H2,1-2H3/b11-10+

AuxInfo 1/1/N:8,9,1,2,3,4,5,10,6,7,11,12,13/E:(1,2)(4,5)(6,7)(11,12)/F:m/E:m/rA:29nCCCCCCCCCCN+NNHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;;s6;w7s8;s7s9;s7s10;s1;s2;s3;s4;s5;s8;s8;s8;s9;s9;s9;s10;s10;s12;s13;s11;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;.866,4.5104,0;2.5981,4.5104,0;1.7321,6.0104,0;0,3.0104,0;1.7321,4.0104,0;.866,5.5104,0;0,4.0104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;2.3481,4.9434,0;2.8481,4.0774,0;3.0311,4.7604,0;1.4821,6.4434,0;1.9821,5.5774,0;2.1651,6.2604,0;-.5,3.0104,0;.5,3.0104,0;.433,5.7604,0;-.433,4.2604,0;1.7321,3.5104,0;

Duplicates DB00217_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000000-0000000249/DB00217_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000000-0000000249/DB00217_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000000-0000000249/DB00217_p7.sdf

Formula	C₁₀H₁₆N₃
MW	178.26
InChIKey	NIVZHWNOUVJHKV-FWYVSVTRNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	29
Number_Heavy_Atoms	13
Number_Rings	1
Number_Bonds	29
Rotat_Bonds	4
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	3
HB_Donor	2
HB_Acceptor	0
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	1.13
logP	1.9774
PSA	47.91
MR	56.0801
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	171.64049
PM7_Total_Energy_ev	-1996.386
PM7_Electronic_Energy_ev	-12073.38036
PM7_Dipole_Debye	8.20229
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-12.781
PM7_LUMO_Energy_ev	-3.742
PM7_COSMO_Area_square_ang	236.4
PM7_COSMO_Volue_cubic_ang	240.9
PM7_Electron_Affinity_ev	3.742
PM7_Ionization_Energy_ev	12.781
PM7_Energy_Gap_ev	9.039
PM7_Global_Hardness_ev	4.5195
PM7_Global_Softness_ev	0.22126341409447947
PM7_Chemical_Potential_ev	-8.2615
PM7_Electronigativity_ev	8.2615
PM7_Back_Donation_Energy_ev	-1.129875
PM7_Electrophilicity_ev	7.550877558358225
OPENEYE_Name	(~{E})-[(benzylamino)-(methylamino)methylene]-methyl-ammonium
SMILES	c1ccc(cc1)CNC(=[NH+]C)NC
Canonical_SMILES	CN/C(=[NH]C)/NCc1ccccc1
InChI	1/C10H15N3/c1-11-10(12-2)13-8-9-6-4-3-5-7-9/h3-7H,8H2,1-2H3,(H2,11,12,13)/p+1/fC10H16N3/h11-13H/q+1
InChI_3D	1S/C10H16N3/c1-11-10(12-2)13-8-9-6-4-3-5-7-9/h3-7,11-13H,8H2,1-2H3/b11-10+
AuxInfo	1/1/N:8,9,1,2,3,4,5,10,6,7,11,12,13/E:(1,2)(4,5)(6,7)(11,12)/F:m/E:m/rA:29nCCCCCCCCCCN+NNHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;;s6;w7s8;s7s9;s7s10;s1;s2;s3;s4;s5;s8;s8;s8;s9;s9;s9;s10;s10;s12;s13;s11;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;.866,4.5104,0;2.5981,4.5104,0;1.7321,6.0104,0;0,3.0104,0;1.7321,4.0104,0;.866,5.5104,0;0,4.0104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;2.3481,4.9434,0;2.8481,4.0774,0;3.0311,4.7604,0;1.4821,6.4434,0;1.9821,5.5774,0;2.1651,6.2604,0;-.5,3.0104,0;.5,3.0104,0;.433,5.7604,0;-.433,4.2604,0;1.7321,3.5104,0;
Duplicates	DB00217_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000000-0000000249/DB00217_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000000-0000000249/DB00217_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000000-0000000249/DB00217_p7.sdf