CompChem-Database: compound details

CompChem-Database: details for selected entry

DB00217_p0 (151)

Formula C₁₀H₁₅N₃

MW 177.25

InChIKey NIVZHWNOUVJHKV-KZZMUEETNA-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 2

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 1.13

logP 1.7632

PSA 36.42

MR 55.1174

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 47.30832

PM7_Total_Energy_ev -1988.45685

PM7_Electronic_Energy_ev -11799.57362

PM7_Dipole_Debye 4.02385

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -8.288

PM7_LUMO_Energy_ev -0.029

PM7_COSMO_Area_square_ang 233.56

PM7_COSMO_Volue_cubic_ang 237.18

PM7_Electron_Affinity_ev 0.029

PM7_Ionization_Energy_ev 8.288

PM7_Energy_Gap_ev 8.259

PM7_Global_Hardness_ev 4.1295

PM7_Global_Softness_ev 0.242160067804819

PM7_Chemical_Potential_ev -4.1585

PM7_Electronigativity_ev 4.1585

PM7_Back_Donation_Energy_ev -1.032375

PM7_Electrophilicity_ev 2.093851828308512

OPENEYE_Name 1-benzyl-2,3-dimethyl-guanidine

SMILES c1ccc(cc1)CNC(=NC)NC

Canonical_SMILES CN/C(=NC)/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)/f/h11,13H

InChI_3D 1S/C10H15N3/c1-11-10(12-2)13-8-9-6-4-3-5-7-9/h3-7H,8H2,1-2H3,(H2,11,12,13)

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:9,8,1,2,3,4,5,10,6,7,12,11,13/E:(4,5)(6,7)/rA:28nCCCCCCCCCCNNNHHHHHHHHHHHHHHH/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;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;-.866,4.5104,0;-1.7321,6.0104,0;-2.5981,4.5104,0;0,3.0104,0;-.866,5.5104,0;-1.7321,4.0104,0;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;-1.9821,5.5774,0;-1.4821,6.4434,0;-2.1651,6.2604,0;-2.3481,4.9434,0;-2.8481,4.0774,0;-3.0311,4.7604,0;-.5,3.0104,0;.5,3.0104,0;-1.7321,3.5104,0;.433,4.2604,0;

Duplicates DB00217_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000000-0000000249/DB00217_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000000-0000000249/DB00217_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000000-0000000249/DB00217_p0.sdf

Formula	C₁₀H₁₅N₃
MW	177.25
InChIKey	NIVZHWNOUVJHKV-KZZMUEETNA-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	2
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	1.13
logP	1.7632
PSA	36.42
MR	55.1174
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	47.30832
PM7_Total_Energy_ev	-1988.45685
PM7_Electronic_Energy_ev	-11799.57362
PM7_Dipole_Debye	4.02385
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-8.288
PM7_LUMO_Energy_ev	-0.029
PM7_COSMO_Area_square_ang	233.56
PM7_COSMO_Volue_cubic_ang	237.18
PM7_Electron_Affinity_ev	0.029
PM7_Ionization_Energy_ev	8.288
PM7_Energy_Gap_ev	8.259
PM7_Global_Hardness_ev	4.1295
PM7_Global_Softness_ev	0.242160067804819
PM7_Chemical_Potential_ev	-4.1585
PM7_Electronigativity_ev	4.1585
PM7_Back_Donation_Energy_ev	-1.032375
PM7_Electrophilicity_ev	2.093851828308512
OPENEYE_Name	1-benzyl-2,3-dimethyl-guanidine
SMILES	c1ccc(cc1)CNC(=NC)NC
Canonical_SMILES	CN/C(=NC)/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)/f/h11,13H
InChI_3D	1S/C10H15N3/c1-11-10(12-2)13-8-9-6-4-3-5-7-9/h3-7H,8H2,1-2H3,(H2,11,12,13)
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:9,8,1,2,3,4,5,10,6,7,12,11,13/E:(4,5)(6,7)/rA:28nCCCCCCCCCCNNNHHHHHHHHHHHHHHH/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;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;-.866,4.5104,0;-1.7321,6.0104,0;-2.5981,4.5104,0;0,3.0104,0;-.866,5.5104,0;-1.7321,4.0104,0;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;-1.9821,5.5774,0;-1.4821,6.4434,0;-2.1651,6.2604,0;-2.3481,4.9434,0;-2.8481,4.0774,0;-3.0311,4.7604,0;-.5,3.0104,0;.5,3.0104,0;-1.7321,3.5104,0;.433,4.2604,0;
Duplicates	DB00217_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000000-0000000249/DB00217_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000000-0000000249/DB00217_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000000-0000000249/DB00217_p0.sdf