CompChem-Database: compound details

CompChem-Database: details for selected entry

DB00331_s0_p0 (308)

Formula C₄H₁₁N₅

MW 129.16

InChIKey XZWYZXLIPXDOLR-WXQAPKLBNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 20

Number_Heavy_Atoms 9

Number_Rings 0

Number_Bonds 19

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 5

HB_Donor 2

HB_Acceptor 0

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP -1.32

logP 0.2565

PSA 88.99

MR 36.9285

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 59.66931

PM7_Total_Energy_ev -1569.14555

PM7_Electronic_Energy_ev -7778.18424

PM7_Dipole_Debye 7.81768

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.562

PM7_LUMO_Energy_ev 0.886

PM7_COSMO_Area_square_ang 170.97

PM7_COSMO_Volue_cubic_ang 164.09

PM7_Electron_Affinity_ev -0.886

PM7_Ionization_Energy_ev 8.562

PM7_Energy_Gap_ev 9.448

PM7_Global_Hardness_ev 4.724

PM7_Global_Softness_ev 0.21168501270110077

PM7_Chemical_Potential_ev -3.838

PM7_Electronigativity_ev 3.838

PM7_Back_Donation_Energy_ev -1.181

PM7_Electrophilicity_ev 1.5590859441151566

OPENEYE_Name 3-carbamimidoyl-1,1-dimethyl-guanidine

SMILES C(=N)(N)NC(=N)N(C)C

Canonical_SMILES CN(C(=N)NC(=N)N)C

InChI 1/C4H11N5/c1-9(2)4(7)8-3(5)6/h1-2H3,(H5,5,6,7,8)/f/h5,7-8H,6H2

InChI_3D 1S/C4H11N5/c1-9(2)4(7)8-3(5)6/h1-2H3,(H5,5,6,7,8)

AuxInfo 1/1/N:3,4,1,2,5,7,6,8,9/E:(1,2)(5,6)/F:m/E:(1,2)/rA:20nCCCCNNNNNHHHHHHHHHHH/rB:;;;w1;w2;s1;s1s2;s2s3s4;s3;s3;s3;s4;s4;s4;s5;s6;s7;s7;s8;/rC:;0,1.7321,0;0,3.4641,0;-1.5,2.5981,0;1,0,0;1,1.7321,0;-.5,-.866,0;-.5,.866,0;-.5,2.5981,0;-.433,3.7141,0;.433,3.2141,0;.25,3.8971,0;-1.5,3.0981,0;-1.5,2.0981,0;-2,2.5981,0;1.25,.433,0;1.25,2.1651,0;-.25,-1.299,0;-1,-.866,0;-1,.866,0;

Duplicates DB00331_s0_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000250-0000000499/DB00331_s0_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000250-0000000499/DB00331_s0_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000250-0000000499/DB00331_s0_p0.sdf

Formula	C₄H₁₁N₅
MW	129.16
InChIKey	XZWYZXLIPXDOLR-WXQAPKLBNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	20
Number_Heavy_Atoms	9
Number_Rings	0
Number_Bonds	19
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	5
HB_Donor	2
HB_Acceptor	0
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	-1.32
logP	0.2565
PSA	88.99
MR	36.9285
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	59.66931
PM7_Total_Energy_ev	-1569.14555
PM7_Electronic_Energy_ev	-7778.18424
PM7_Dipole_Debye	7.81768
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.562
PM7_LUMO_Energy_ev	0.886
PM7_COSMO_Area_square_ang	170.97
PM7_COSMO_Volue_cubic_ang	164.09
PM7_Electron_Affinity_ev	-0.886
PM7_Ionization_Energy_ev	8.562
PM7_Energy_Gap_ev	9.448
PM7_Global_Hardness_ev	4.724
PM7_Global_Softness_ev	0.21168501270110077
PM7_Chemical_Potential_ev	-3.838
PM7_Electronigativity_ev	3.838
PM7_Back_Donation_Energy_ev	-1.181
PM7_Electrophilicity_ev	1.5590859441151566
OPENEYE_Name	3-carbamimidoyl-1,1-dimethyl-guanidine
SMILES	C(=N)(N)NC(=N)N(C)C
Canonical_SMILES	CN(C(=N)NC(=N)N)C
InChI	1/C4H11N5/c1-9(2)4(7)8-3(5)6/h1-2H3,(H5,5,6,7,8)/f/h5,7-8H,6H2
InChI_3D	1S/C4H11N5/c1-9(2)4(7)8-3(5)6/h1-2H3,(H5,5,6,7,8)
AuxInfo	1/1/N:3,4,1,2,5,7,6,8,9/E:(1,2)(5,6)/F:m/E:(1,2)/rA:20nCCCCNNNNNHHHHHHHHHHH/rB:;;;w1;w2;s1;s1s2;s2s3s4;s3;s3;s3;s4;s4;s4;s5;s6;s7;s7;s8;/rC:;0,1.7321,0;0,3.4641,0;-1.5,2.5981,0;1,0,0;1,1.7321,0;-.5,-.866,0;-.5,.866,0;-.5,2.5981,0;-.433,3.7141,0;.433,3.2141,0;.25,3.8971,0;-1.5,3.0981,0;-1.5,2.0981,0;-2,2.5981,0;1.25,.433,0;1.25,2.1651,0;-.25,-1.299,0;-1,-.866,0;-1,.866,0;
Duplicates	DB00331_s0_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000250-0000000499/DB00331_s0_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000250-0000000499/DB00331_s0_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000250-0000000499/DB00331_s0_p0.sdf