CompChem-Database: compound details

CompChem-Database: details for selected entry

DB13415 (11163)

Formula C₆H₁₀N₄

MW 138.17

InChIKey CWRVKFFCRWGWCS-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 20

Number_Heavy_Atoms 10

Number_Rings 2

Number_Bonds 21

Rotat_Bonds 0

Unbranched_Chain 0

Chiral_Centers 0

ONatoms 4

HB_Donor 0

HB_Acceptor 3

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 0.83

logP 0.3995

PSA 43.6

MR 36.352

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 62.3962

PM7_Total_Energy_ev -1615.40543

PM7_Electronic_Energy_ev -8586.33168

PM7_Dipole_Debye 7.6807

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.839

PM7_LUMO_Energy_ev -0.024

PM7_COSMO_Area_square_ang 164.71

PM7_COSMO_Volue_cubic_ang 167.77

PM7_Electron_Affinity_ev 0.024

PM7_Ionization_Energy_ev 10.839

PM7_Energy_Gap_ev 10.815

PM7_Global_Hardness_ev 5.4075

PM7_Global_Softness_ev 0.18492834026814609

PM7_Chemical_Potential_ev -5.4315

PM7_Electronigativity_ev 5.4315

PM7_Back_Donation_Energy_ev -1.351875

PM7_Electrophilicity_ev 2.7278032593619974

OPENEYE_Name 6,7,8,9-tetrahydro-5~{H}-tetrazolo[1,5-a]azepine

SMILES c12nnnn1CCCCC2

Canonical_SMILES C1CCn2c(CC1)nnn2

InChI 1/C6H10N4/c1-2-4-6-7-8-9-10(6)5-3-1/h1-5H2

InChI_3D 1S/C6H10N4/c1-2-4-6-7-8-9-10(6)5-3-1/h1-5H2

AuxInfo 1/0/N:4,3,5,2,6,1,7,8,9,10/rA:20nCCCCCCNNNNHHHHHHHHHH/rB:s1;s2;s3;s4;s5;d1;s7;d8;s1s6s9;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;/rC:2.1989,-.4923,0;1.4131,-1.1217,0;.434,-.9043,0;;.4318,.9084,0;1.4123,1.1345,0;3.15,-.8066,0;3.7428,.0008,0;3.1582,.8139,0;2.2003,.5077,0;1.8051,-1.4321,0;1.1983,-1.5732,0;.4357,-1.4043,0;-.0533,-1.0161,0;-.3907,-.3121,0;-.3918,.3106,0;-.0561,1.0176,0;.4302,1.4084,0;1.1945,1.5846,0;1.8027,1.4469,0;

Duplicates DB13415

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013250-0000013499/DB13415.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013250-0000013499/DB13415.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013250-0000013499/DB13415.sdf

Formula	C₆H₁₀N₄
MW	138.17
InChIKey	CWRVKFFCRWGWCS-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	20
Number_Heavy_Atoms	10
Number_Rings	2
Number_Bonds	21
Rotat_Bonds	0
Unbranched_Chain	0
Chiral_Centers	0
ONatoms	4
HB_Donor	0
HB_Acceptor	3
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	0.83
logP	0.3995
PSA	43.6
MR	36.352
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	62.3962
PM7_Total_Energy_ev	-1615.40543
PM7_Electronic_Energy_ev	-8586.33168
PM7_Dipole_Debye	7.6807
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.839
PM7_LUMO_Energy_ev	-0.024
PM7_COSMO_Area_square_ang	164.71
PM7_COSMO_Volue_cubic_ang	167.77
PM7_Electron_Affinity_ev	0.024
PM7_Ionization_Energy_ev	10.839
PM7_Energy_Gap_ev	10.815
PM7_Global_Hardness_ev	5.4075
PM7_Global_Softness_ev	0.18492834026814609
PM7_Chemical_Potential_ev	-5.4315
PM7_Electronigativity_ev	5.4315
PM7_Back_Donation_Energy_ev	-1.351875
PM7_Electrophilicity_ev	2.7278032593619974
OPENEYE_Name	6,7,8,9-tetrahydro-5~{H}-tetrazolo[1,5-a]azepine
SMILES	c12nnnn1CCCCC2
Canonical_SMILES	C1CCn2c(CC1)nnn2
InChI	1/C6H10N4/c1-2-4-6-7-8-9-10(6)5-3-1/h1-5H2
InChI_3D	1S/C6H10N4/c1-2-4-6-7-8-9-10(6)5-3-1/h1-5H2
AuxInfo	1/0/N:4,3,5,2,6,1,7,8,9,10/rA:20nCCCCCCNNNNHHHHHHHHHH/rB:s1;s2;s3;s4;s5;d1;s7;d8;s1s6s9;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;/rC:2.1989,-.4923,0;1.4131,-1.1217,0;.434,-.9043,0;;.4318,.9084,0;1.4123,1.1345,0;3.15,-.8066,0;3.7428,.0008,0;3.1582,.8139,0;2.2003,.5077,0;1.8051,-1.4321,0;1.1983,-1.5732,0;.4357,-1.4043,0;-.0533,-1.0161,0;-.3907,-.3121,0;-.3918,.3106,0;-.0561,1.0176,0;.4302,1.4084,0;1.1945,1.5846,0;1.8027,1.4469,0;
Duplicates	DB13415
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013250-0000013499/DB13415.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013250-0000013499/DB13415.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013250-0000013499/DB13415.sdf