CompChem-Database: compound details

CompChem-Database: details for selected entry

DB13272_t0 (11002)

Formula C₁₁H₂₃N₇

MW 253.35

InChIKey IRQOBYXMACIFKD-YAQRNVERNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 41

Number_Heavy_Atoms 18

Number_Rings 1

Number_Bonds 41

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 7

HB_Donor 2

HB_Acceptor 0

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 2.7

logP 0.9718

PSA 86.43

MR 73.3521

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 70.41487

PM7_Total_Energy_ev -2963.2592

PM7_Electronic_Energy_ev -22430.04654

PM7_Dipole_Debye 10.93379

PM7_Point_Group C1

PM7_HOMO_Energy_ev -7.342

PM7_LUMO_Energy_ev 0.615

PM7_COSMO_Area_square_ang 289.89

PM7_COSMO_Volue_cubic_ang 329.07

PM7_Electron_Affinity_ev -0.615

PM7_Ionization_Energy_ev 7.342

PM7_Energy_Gap_ev 7.957

PM7_Global_Hardness_ev 3.9785

PM7_Global_Softness_ev 0.25135101168782203

PM7_Chemical_Potential_ev -3.3635

PM7_Electronigativity_ev 3.3635

PM7_Back_Donation_Energy_ev -0.994625

PM7_Electrophilicity_ev 1.4217836181978132

OPENEYE_Name 2,6-bis(diethylamino)-1~{H}-1,3,5-triazin-4-one hydrazone

SMILES c1(nc(=NN)nc([nH]1)N(CC)CC)N(CC)CC

Canonical_SMILES CCN(c1[nH]c(nc(=NN)n1)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/h15H

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;d2s3;d3;s1s2;s14;s1s8s9;s2s10s11;s4;s4;s4;s5;s5;s5;s6;s6;s6;s7;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s15;s16;s16;/rC:;1.735,0,0;.8675,-1.5027,0;-2.5966,-.5077,0;-.8734,2.4974,0;2.6084,2.4974,0;2.9645,-.8697,0;-1.732,-.0051,0;-.8704,1.4974,0;2.6054,1.4974,0;3.467,-.0051,0;0,-1.0052,0;1.735,-1.0052,0;.8675,-2.5027,0;.8675,.5077,0;1.7335,-3.0027,0;-.8675,.4974,0;2.6025,.4974,0;-2.3453,-.9399,0;-2.8479,-.0754,0;-3.0289,-.7589,0;-1.3734,2.496,0;-.3734,2.4989,0;-.8749,2.9974,0;2.1084,2.4989,0;3.1084,2.496,0;2.6099,2.9974,0;3.3968,-1.1209,0;2.5322,-.6184,0;2.7132,-1.3019,0;-1.9833,.4272,0;-1.4808,-.4374,0;-.3704,1.4989,0;-1.3704,1.496,0;3.1054,1.496,0;2.1055,1.4989,0;3.8993,-.2564,0;3.7183,.4272,0;.8675,1.0077,0;2.1665,-2.7527,0;1.7335,-3.5027,0;

Duplicates DB13272_t0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013250-0000013499/DB13272_t0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013250-0000013499/DB13272_t0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013250-0000013499/DB13272_t0.sdf

Formula	C₁₁H₂₃N₇
MW	253.35
InChIKey	IRQOBYXMACIFKD-YAQRNVERNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	41
Number_Heavy_Atoms	18
Number_Rings	1
Number_Bonds	41
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	7
HB_Donor	2
HB_Acceptor	0
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	2.7
logP	0.9718
PSA	86.43
MR	73.3521
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	70.41487
PM7_Total_Energy_ev	-2963.2592
PM7_Electronic_Energy_ev	-22430.04654
PM7_Dipole_Debye	10.93379
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-7.342
PM7_LUMO_Energy_ev	0.615
PM7_COSMO_Area_square_ang	289.89
PM7_COSMO_Volue_cubic_ang	329.07
PM7_Electron_Affinity_ev	-0.615
PM7_Ionization_Energy_ev	7.342
PM7_Energy_Gap_ev	7.957
PM7_Global_Hardness_ev	3.9785
PM7_Global_Softness_ev	0.25135101168782203
PM7_Chemical_Potential_ev	-3.3635
PM7_Electronigativity_ev	3.3635
PM7_Back_Donation_Energy_ev	-0.994625
PM7_Electrophilicity_ev	1.4217836181978132
OPENEYE_Name	2,6-bis(diethylamino)-1~{H}-1,3,5-triazin-4-one hydrazone
SMILES	c1(nc(=NN)nc([nH]1)N(CC)CC)N(CC)CC
Canonical_SMILES	CCN(c1[nH]c(nc(=NN)n1)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/h15H
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;d2s3;d3;s1s2;s14;s1s8s9;s2s10s11;s4;s4;s4;s5;s5;s5;s6;s6;s6;s7;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s15;s16;s16;/rC:;1.735,0,0;.8675,-1.5027,0;-2.5966,-.5077,0;-.8734,2.4974,0;2.6084,2.4974,0;2.9645,-.8697,0;-1.732,-.0051,0;-.8704,1.4974,0;2.6054,1.4974,0;3.467,-.0051,0;0,-1.0052,0;1.735,-1.0052,0;.8675,-2.5027,0;.8675,.5077,0;1.7335,-3.0027,0;-.8675,.4974,0;2.6025,.4974,0;-2.3453,-.9399,0;-2.8479,-.0754,0;-3.0289,-.7589,0;-1.3734,2.496,0;-.3734,2.4989,0;-.8749,2.9974,0;2.1084,2.4989,0;3.1084,2.496,0;2.6099,2.9974,0;3.3968,-1.1209,0;2.5322,-.6184,0;2.7132,-1.3019,0;-1.9833,.4272,0;-1.4808,-.4374,0;-.3704,1.4989,0;-1.3704,1.496,0;3.1054,1.496,0;2.1055,1.4989,0;3.8993,-.2564,0;3.7183,.4272,0;.8675,1.0077,0;2.1665,-2.7527,0;1.7335,-3.5027,0;
Duplicates	DB13272_t0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013250-0000013499/DB13272_t0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013250-0000013499/DB13272_t0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013250-0000013499/DB13272_t0.sdf