CompChem-Database: compound details

CompChem-Database: details for selected entry

DB14031 (11772)

Formula C₉H₁₂N₆

MW 204.23

InChIKey IUCJMVBFZDHPDX-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 27

Number_Heavy_Atoms 15

Number_Rings 4

Number_Bonds 30

Rotat_Bonds 3

Unbranched_Chain 0

Chiral_Centers 0

ONatoms 6

HB_Donor 0

HB_Acceptor 3

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP -0.87

logP -0.4734

PSA 47.7

MR 64.911

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 186.97057

PM7_Total_Energy_ev -2379.02465

PM7_Electronic_Energy_ev -14749.9043

PM7_Dipole_Debye 4.01128

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -10.097

PM7_LUMO_Energy_ev -1.061

PM7_COSMO_Area_square_ang 237.92

PM7_COSMO_Volue_cubic_ang 244.49

PM7_Electron_Affinity_ev 1.061

PM7_Ionization_Energy_ev 10.097

PM7_Energy_Gap_ev 9.036

PM7_Global_Hardness_ev 4.518

PM7_Global_Softness_ev 0.2213368747233289

PM7_Chemical_Potential_ev -5.579

PM7_Electronigativity_ev 5.579

PM7_Back_Donation_Energy_ev -1.1295

PM7_Electrophilicity_ev 3.4445817839752104

OPENEYE_Name 2,4,6-tris(aziridin-1-yl)-1,3,5-triazine

SMILES c1(nc(nc(n1)N2CC2)N3CC3)N4CC4

Canonical_SMILES C1CN1c1nc(nc(n1)N1CC1)N1CC1

InChI 1/C9H12N6/c1-2-13(1)7-10-8(14-3-4-14)12-9(11-7)15-5-6-15/h1-6H2

InChI_3D 1S/C9H12N6/c1-2-13(1)7-10-8(14-3-4-14)12-9(11-7)15-5-6-15/h1-6H2

AuxInfo 1/0/N:4,5,6,7,8,9,1,2,3,10,11,12,13,14,15/E:(1,2,3,4,5,6)(7,8,9)(10,11,12)(13,14,15)/rA:27nCCCCCCCCCNNNNNNHHHHHHHHHHHH/rB:;;;s4;;s6;;s8;d1s2;s1d3;d2s3;s1s4s5;s2s6s7;s3s8s9;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;/rC:;.8675,-1.5027,0;1.735,0,0;-1.3719,1.3631,0;-1.8694,.4956,0;.3675,-3.3709,0;1.3675,-3.3709,0;3.6044,.4956,0;3.1069,1.3631,0;0,-1.0052,0;.8675,.5077,0;1.735,-1.0052,0;-.8675,.4974,0;.8675,-2.5027,0;2.6025,.4974,0;-1.756,1.6832,0;-.9901,1.6859,0;-1.9551,.003,0;-2.3397,.6654,0;.2809,-3.8633,0;-.1025,-3.2002,0;1.8375,-3.2002,0;1.4541,-3.8633,0;4.0747,.6654,0;3.6901,.003,0;2.7251,1.6859,0;3.491,1.6832,0;

Duplicates DB14031

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014000-0000014249/DB14031.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014000-0000014249/DB14031.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014000-0000014249/DB14031.sdf

Formula	C₉H₁₂N₆
MW	204.23
InChIKey	IUCJMVBFZDHPDX-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	27
Number_Heavy_Atoms	15
Number_Rings	4
Number_Bonds	30
Rotat_Bonds	3
Unbranched_Chain	0
Chiral_Centers	0
ONatoms	6
HB_Donor	0
HB_Acceptor	3
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	-0.87
logP	-0.4734
PSA	47.7
MR	64.911
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	186.97057
PM7_Total_Energy_ev	-2379.02465
PM7_Electronic_Energy_ev	-14749.9043
PM7_Dipole_Debye	4.01128
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-10.097
PM7_LUMO_Energy_ev	-1.061
PM7_COSMO_Area_square_ang	237.92
PM7_COSMO_Volue_cubic_ang	244.49
PM7_Electron_Affinity_ev	1.061
PM7_Ionization_Energy_ev	10.097
PM7_Energy_Gap_ev	9.036
PM7_Global_Hardness_ev	4.518
PM7_Global_Softness_ev	0.2213368747233289
PM7_Chemical_Potential_ev	-5.579
PM7_Electronigativity_ev	5.579
PM7_Back_Donation_Energy_ev	-1.1295
PM7_Electrophilicity_ev	3.4445817839752104
OPENEYE_Name	2,4,6-tris(aziridin-1-yl)-1,3,5-triazine
SMILES	c1(nc(nc(n1)N2CC2)N3CC3)N4CC4
Canonical_SMILES	C1CN1c1nc(nc(n1)N1CC1)N1CC1
InChI	1/C9H12N6/c1-2-13(1)7-10-8(14-3-4-14)12-9(11-7)15-5-6-15/h1-6H2
InChI_3D	1S/C9H12N6/c1-2-13(1)7-10-8(14-3-4-14)12-9(11-7)15-5-6-15/h1-6H2
AuxInfo	1/0/N:4,5,6,7,8,9,1,2,3,10,11,12,13,14,15/E:(1,2,3,4,5,6)(7,8,9)(10,11,12)(13,14,15)/rA:27nCCCCCCCCCNNNNNNHHHHHHHHHHHH/rB:;;;s4;;s6;;s8;d1s2;s1d3;d2s3;s1s4s5;s2s6s7;s3s8s9;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;/rC:;.8675,-1.5027,0;1.735,0,0;-1.3719,1.3631,0;-1.8694,.4956,0;.3675,-3.3709,0;1.3675,-3.3709,0;3.6044,.4956,0;3.1069,1.3631,0;0,-1.0052,0;.8675,.5077,0;1.735,-1.0052,0;-.8675,.4974,0;.8675,-2.5027,0;2.6025,.4974,0;-1.756,1.6832,0;-.9901,1.6859,0;-1.9551,.003,0;-2.3397,.6654,0;.2809,-3.8633,0;-.1025,-3.2002,0;1.8375,-3.2002,0;1.4541,-3.8633,0;4.0747,.6654,0;3.6901,.003,0;2.7251,1.6859,0;3.491,1.6832,0;
Duplicates	DB14031
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014000-0000014249/DB14031.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014000-0000014249/DB14031.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014000-0000014249/DB14031.sdf