CompChem-Database: compound details

CompChem-Database: details for selected entry

DB13272_t1 (11003)

Formula C₁₁H₂₃N₇

MW 253.35

InChIKey IRQOBYXMACIFKD-WYUMXYHSNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 41

Number_Heavy_Atoms 18

Number_Rings 1

Number_Bonds 41

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 7

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 1.48

logP 1.6229

PSA 83.2

MR 74.6751

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 47.42413

PM7_Total_Energy_ev -2964.28033

PM7_Electronic_Energy_ev -22429.60864

PM7_Dipole_Debye 3.14285

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.667

PM7_LUMO_Energy_ev 0.675

PM7_COSMO_Area_square_ang 291.85

PM7_COSMO_Volue_cubic_ang 331.56

PM7_Electron_Affinity_ev -0.675

PM7_Ionization_Energy_ev 8.667

PM7_Energy_Gap_ev 9.342

PM7_Global_Hardness_ev 4.671

PM7_Global_Softness_ev 0.21408691928923143

PM7_Chemical_Potential_ev -3.996

PM7_Electronigativity_ev 3.996

PM7_Back_Donation_Energy_ev -1.16775

PM7_Electrophilicity_ev 1.709271676300578

OPENEYE_Name ~{N}2,~{N}2,~{N}4,~{N}4-tetraethyl-6-hydrazino-1,3,5-triazine-2,4-diamine

SMILES c1(nc(nc(n1)N(CC)CC)NN)N(CC)CC

Canonical_SMILES CCN(c1nc(nc(n1)NN)N(CC)CC)CC

InChI 1/C11H23N7/c1-5-17(6-2)10-13-9(16-12)14-11(15-10)18(7-3)8-4/h5-8,12H2,1-4H3,(H,13,14,15,16)/f/h16H

InChI_3D 1S/C11H23N7/c1-5-17(6-2)10-13-9(16-12)14-11(15-10)18(7-3)8-4/h5-8,12H2,1-4H3,(H,13,14,15,16)

AuxInfo 1/1/N:4,5,6,7,8,9,10,11,3,1,2,16,12,13,15,14,17,18/E:(1,2,3,4)(5,6,7,8)(10,11)(13,14)(17,18)/F:m/E:m/rA:41nCCCCCCCCCCCNNNNNNNHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s4;s5;s6;s7;d1s3;s2d3;s3;s1d2;s14;s1s8s9;s2s10s11;s4;s4;s4;s5;s5;s5;s6;s6;s6;s7;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s14;s16;s16;/rC:;.8675,-1.5027,0;1.735,0,0;-.8734,2.4974,0;-2.5966,-.5077,0;2.5996,-3.5027,0;-.8646,-3.5027,0;-.8704,1.4974,0;-1.732,-.0051,0;1.7335,-3.0027,0;.0015,-3.0027,0;.8675,.5077,0;1.735,-1.0052,0;2.6025,.4974,0;0,-1.0052,0;2.6054,1.4974,0;-.8675,.4974,0;.8675,-2.5027,0;-.3734,2.4989,0;-1.3734,2.496,0;-.8749,2.9974,0;-2.8479,-.0754,0;-2.3453,-.9399,0;-3.0289,-.7589,0;2.8496,-3.0697,0;2.3496,-3.9357,0;3.0326,-3.7527,0;-.6146,-3.9357,0;-1.1146,-3.0697,0;-1.2976,-3.7527,0;-1.3704,1.496,0;-.3704,1.4989,0;-1.4808,-.4374,0;-1.9833,.4272,0;1.4835,-3.4357,0;1.9835,-2.5697,0;-.2485,-2.5697,0;.2515,-3.4357,0;3.0348,.2462,0;2.1732,1.7487,0;3.0392,1.7462,0;

Duplicates DB13272_t1

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013250-0000013499/DB13272_t1.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013250-0000013499/DB13272_t1.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013250-0000013499/DB13272_t1.sdf

Formula	C₁₁H₂₃N₇
MW	253.35
InChIKey	IRQOBYXMACIFKD-WYUMXYHSNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	41
Number_Heavy_Atoms	18
Number_Rings	1
Number_Bonds	41
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	7
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	1.48
logP	1.6229
PSA	83.2
MR	74.6751
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	47.42413
PM7_Total_Energy_ev	-2964.28033
PM7_Electronic_Energy_ev	-22429.60864
PM7_Dipole_Debye	3.14285
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.667
PM7_LUMO_Energy_ev	0.675
PM7_COSMO_Area_square_ang	291.85
PM7_COSMO_Volue_cubic_ang	331.56
PM7_Electron_Affinity_ev	-0.675
PM7_Ionization_Energy_ev	8.667
PM7_Energy_Gap_ev	9.342
PM7_Global_Hardness_ev	4.671
PM7_Global_Softness_ev	0.21408691928923143
PM7_Chemical_Potential_ev	-3.996
PM7_Electronigativity_ev	3.996
PM7_Back_Donation_Energy_ev	-1.16775
PM7_Electrophilicity_ev	1.709271676300578
OPENEYE_Name	~{N}2,~{N}2,~{N}4,~{N}4-tetraethyl-6-hydrazino-1,3,5-triazine-2,4-diamine
SMILES	c1(nc(nc(n1)N(CC)CC)NN)N(CC)CC
Canonical_SMILES	CCN(c1nc(nc(n1)NN)N(CC)CC)CC
InChI	1/C11H23N7/c1-5-17(6-2)10-13-9(16-12)14-11(15-10)18(7-3)8-4/h5-8,12H2,1-4H3,(H,13,14,15,16)/f/h16H
InChI_3D	1S/C11H23N7/c1-5-17(6-2)10-13-9(16-12)14-11(15-10)18(7-3)8-4/h5-8,12H2,1-4H3,(H,13,14,15,16)
AuxInfo	1/1/N:4,5,6,7,8,9,10,11,3,1,2,16,12,13,15,14,17,18/E:(1,2,3,4)(5,6,7,8)(10,11)(13,14)(17,18)/F:m/E:m/rA:41nCCCCCCCCCCCNNNNNNNHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s4;s5;s6;s7;d1s3;s2d3;s3;s1d2;s14;s1s8s9;s2s10s11;s4;s4;s4;s5;s5;s5;s6;s6;s6;s7;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s14;s16;s16;/rC:;.8675,-1.5027,0;1.735,0,0;-.8734,2.4974,0;-2.5966,-.5077,0;2.5996,-3.5027,0;-.8646,-3.5027,0;-.8704,1.4974,0;-1.732,-.0051,0;1.7335,-3.0027,0;.0015,-3.0027,0;.8675,.5077,0;1.735,-1.0052,0;2.6025,.4974,0;0,-1.0052,0;2.6054,1.4974,0;-.8675,.4974,0;.8675,-2.5027,0;-.3734,2.4989,0;-1.3734,2.496,0;-.8749,2.9974,0;-2.8479,-.0754,0;-2.3453,-.9399,0;-3.0289,-.7589,0;2.8496,-3.0697,0;2.3496,-3.9357,0;3.0326,-3.7527,0;-.6146,-3.9357,0;-1.1146,-3.0697,0;-1.2976,-3.7527,0;-1.3704,1.496,0;-.3704,1.4989,0;-1.4808,-.4374,0;-1.9833,.4272,0;1.4835,-3.4357,0;1.9835,-2.5697,0;-.2485,-2.5697,0;.2515,-3.4357,0;3.0348,.2462,0;2.1732,1.7487,0;3.0392,1.7462,0;
Duplicates	DB13272_t1
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013250-0000013499/DB13272_t1.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013250-0000013499/DB13272_t1.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013250-0000013499/DB13272_t1.sdf