CompChem-Database: compound details

CompChem-Database: details for selected entry

DB02048 (2303)

Formula C₃H₆N₅

MW 112.11

InChIKey CDIOIIJXUJXYPB-AUPBSSLNNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 14

Number_Heavy_Atoms 8

Number_Rings 1

Number_Bonds 14

Rotat_Bonds 1

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 5

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP -1.14

logP 0.0339

PSA 82.75

MR 28.5448

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 252.82129

PM7_Total_Energy_ev -1371.1493

PM7_Electronic_Energy_ev -6009.8672

PM7_Dipole_Debye 8.21558

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -15.661

PM7_LUMO_Energy_ev -6.112

PM7_COSMO_Area_square_ang 137.85

PM7_COSMO_Volue_cubic_ang 127.61

PM7_Electron_Affinity_ev 6.112

PM7_Ionization_Energy_ev 15.661

PM7_Energy_Gap_ev 9.549

PM7_Global_Hardness_ev 4.7745

PM7_Global_Softness_ev 0.2094460152895591

PM7_Chemical_Potential_ev -10.8865

PM7_Electronigativity_ev 10.8865

PM7_Back_Donation_Energy_ev -1.193625

PM7_Electrophilicity_ev 12.411339642894545

OPENEYE_Name [amino(1,2,4-triazol-1-yl)methylene]ammonium

SMILES c1ncn(n1)C(=[NH2+])N

Canonical_SMILES NC(=[NH2])n1cncn1

InChI 1/C3H5N5/c4-3(5)8-2-6-1-7-8/h1-2H,(H3,4,5)/p+1/fC3H6N5/h4-5H2/q+1

InChI_3D 1S/C3H6N5/c4-3(5)8-2-6-1-7-8/h1-2H,4-5H2

AuxInfo 1/1/N:1,2,3,7,8,4,5,6/E:(4,5)/F:m/E:m/rA:14nCCCNNNNN+HHHHHH/rB:;;s1d2;d1;s2s3s5;s3;d3;s1;s2;s7;s7;s8;s8;/rC:;-1.308,.9518,0;-.5022,2.5426,0;-1.0015,0,0;.3118,.9518,0;-.5007,1.5426,0;.363,3.0439,0;-1.369,3.0413,0;.2934,-.4049,0;-1.7836,1.1061,0;.7964,2.7946,0;.3623,3.5439,0;-1.8016,2.7906,0;-1.3698,3.5413,0;

Duplicates DB02048

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/DB02048.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/DB02048.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/DB02048.sdf

Formula	C₃H₆N₅
MW	112.11
InChIKey	CDIOIIJXUJXYPB-AUPBSSLNNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	14
Number_Heavy_Atoms	8
Number_Rings	1
Number_Bonds	14
Rotat_Bonds	1
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	5
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	-1.14
logP	0.0339
PSA	82.75
MR	28.5448
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	252.82129
PM7_Total_Energy_ev	-1371.1493
PM7_Electronic_Energy_ev	-6009.8672
PM7_Dipole_Debye	8.21558
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-15.661
PM7_LUMO_Energy_ev	-6.112
PM7_COSMO_Area_square_ang	137.85
PM7_COSMO_Volue_cubic_ang	127.61
PM7_Electron_Affinity_ev	6.112
PM7_Ionization_Energy_ev	15.661
PM7_Energy_Gap_ev	9.549
PM7_Global_Hardness_ev	4.7745
PM7_Global_Softness_ev	0.2094460152895591
PM7_Chemical_Potential_ev	-10.8865
PM7_Electronigativity_ev	10.8865
PM7_Back_Donation_Energy_ev	-1.193625
PM7_Electrophilicity_ev	12.411339642894545
OPENEYE_Name	[amino(1,2,4-triazol-1-yl)methylene]ammonium
SMILES	c1ncn(n1)C(=[NH2+])N
Canonical_SMILES	NC(=[NH2])n1cncn1
InChI	1/C3H5N5/c4-3(5)8-2-6-1-7-8/h1-2H,(H3,4,5)/p+1/fC3H6N5/h4-5H2/q+1
InChI_3D	1S/C3H6N5/c4-3(5)8-2-6-1-7-8/h1-2H,4-5H2
AuxInfo	1/1/N:1,2,3,7,8,4,5,6/E:(4,5)/F:m/E:m/rA:14nCCCNNNNN+HHHHHH/rB:;;s1d2;d1;s2s3s5;s3;d3;s1;s2;s7;s7;s8;s8;/rC:;-1.308,.9518,0;-.5022,2.5426,0;-1.0015,0,0;.3118,.9518,0;-.5007,1.5426,0;.363,3.0439,0;-1.369,3.0413,0;.2934,-.4049,0;-1.7836,1.1061,0;.7964,2.7946,0;.3623,3.5439,0;-1.8016,2.7906,0;-1.3698,3.5413,0;
Duplicates	DB02048
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/DB02048.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/DB02048.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/DB02048.sdf