CompChem-Database: compound details

CompChem-Database: details for selected entry

DB00331_s0_p7 (309)

Formula C₄H₁₃N₅

MW 131.18

InChIKey XZWYZXLIPXDOLR-ZXBXGPRVNA-P

Entry_Date 2023-09-01

Net_Charge 2

Number_Atoms 22

Number_Heavy_Atoms 9

Number_Rings 0

Number_Bonds 21

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 5

HB_Donor 2

HB_Acceptor 0

OpenEye_HB_Donors 7

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP -1.32

logP 0.6849

PSA 93.33

MR 38.8539

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 411.87015

PM7_Total_Energy_ev -1580.59436

PM7_Electronic_Energy_ev -8278.63609

PM7_Dipole_Debye 3.90345

PM7_Point_Group C1

PM7_HOMO_Energy_ev -18.191

PM7_LUMO_Energy_ev -9.427

PM7_COSMO_Area_square_ang 174.17

PM7_COSMO_Volue_cubic_ang 168.76

PM7_Electron_Affinity_ev 9.427

PM7_Ionization_Energy_ev 18.191

PM7_Energy_Gap_ev 8.764

PM7_Global_Hardness_ev 4.382

PM7_Global_Softness_ev 0.22820629849383842

PM7_Chemical_Potential_ev -13.809

PM7_Electronigativity_ev 13.809

PM7_Back_Donation_Energy_ev -1.0955

PM7_Electrophilicity_ev 21.758156207211318

OPENEYE_Name [amino-[[azaniumylidene(dimethylamino)methyl]amino]methylene]ammonium

SMILES C(=[NH2+])(N)NC(=[NH2+])N(C)C

Canonical_SMILES CN(C(=[NH2])NC(=[NH2])N)C

InChI 1/C4H11N5/c1-9(2)4(7)8-3(5)6/h1-2H3,(H5,5,6,7,8)/p+2/fC4H13N5/h8H,5-7H2/q+2

InChI_3D 1S/C4H13N5/c1-9(2)4(7)8-3(5)6/h8H,5-7H2,1-2H3

AuxInfo 1/1/N:3,4,1,2,5,7,6,8,9/E:(1,2)(5,6)/F:m/E:m/rA:22nCCCCN+N+NNNHHHHHHHHHHHHH/rB:;;;d1;d2;s1;s1s2;s2s3s4;s3;s3;s3;s4;s4;s4;s5;s6;s7;s7;s8;s5;s6;/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;1.25,-.433,0;1.25,1.299,0;

Duplicates DB00331_s0_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000250-0000000499/DB00331_s0_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000250-0000000499/DB00331_s0_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000250-0000000499/DB00331_s0_p7.sdf

Formula	C₄H₁₃N₅
MW	131.18
InChIKey	XZWYZXLIPXDOLR-ZXBXGPRVNA-P
Entry_Date	2023-09-01
Net_Charge	2
Number_Atoms	22
Number_Heavy_Atoms	9
Number_Rings	0
Number_Bonds	21
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	5
HB_Donor	2
HB_Acceptor	0
OpenEye_HB_Donors	7
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	-1.32
logP	0.6849
PSA	93.33
MR	38.8539
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	411.87015
PM7_Total_Energy_ev	-1580.59436
PM7_Electronic_Energy_ev	-8278.63609
PM7_Dipole_Debye	3.90345
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-18.191
PM7_LUMO_Energy_ev	-9.427
PM7_COSMO_Area_square_ang	174.17
PM7_COSMO_Volue_cubic_ang	168.76
PM7_Electron_Affinity_ev	9.427
PM7_Ionization_Energy_ev	18.191
PM7_Energy_Gap_ev	8.764
PM7_Global_Hardness_ev	4.382
PM7_Global_Softness_ev	0.22820629849383842
PM7_Chemical_Potential_ev	-13.809
PM7_Electronigativity_ev	13.809
PM7_Back_Donation_Energy_ev	-1.0955
PM7_Electrophilicity_ev	21.758156207211318
OPENEYE_Name	[amino-[[azaniumylidene(dimethylamino)methyl]amino]methylene]ammonium
SMILES	C(=[NH2+])(N)NC(=[NH2+])N(C)C
Canonical_SMILES	CN(C(=[NH2])NC(=[NH2])N)C
InChI	1/C4H11N5/c1-9(2)4(7)8-3(5)6/h1-2H3,(H5,5,6,7,8)/p+2/fC4H13N5/h8H,5-7H2/q+2
InChI_3D	1S/C4H13N5/c1-9(2)4(7)8-3(5)6/h8H,5-7H2,1-2H3
AuxInfo	1/1/N:3,4,1,2,5,7,6,8,9/E:(1,2)(5,6)/F:m/E:m/rA:22nCCCCN+N+NNNHHHHHHHHHHHHH/rB:;;;d1;d2;s1;s1s2;s2s3s4;s3;s3;s3;s4;s4;s4;s5;s6;s7;s7;s8;s5;s6;/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;1.25,-.433,0;1.25,1.299,0;
Duplicates	DB00331_s0_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000250-0000000499/DB00331_s0_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000250-0000000499/DB00331_s0_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000250-0000000499/DB00331_s0_p7.sdf