CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI34934 (11365)

Formula C₁₀H₁₉N₅O

MW 225.29

InChIKey ISEUFVQQFVOBCY-WYCIUFAENA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 35

Number_Heavy_Atoms 16

Number_Rings 1

Number_Bonds 35

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 6

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 1.67

logP 1.6668

PSA 71.96

MR 64.1584

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -16.61231

PM7_Total_Energy_ev -2711.1334

PM7_Electronic_Energy_ev -18142.74626

PM7_Dipole_Debye 3.27595

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.218

PM7_LUMO_Energy_ev 0.358

PM7_COSMO_Area_square_ang 271.39

PM7_COSMO_Volue_cubic_ang 288.09

PM7_Electron_Affinity_ev -0.358

PM7_Ionization_Energy_ev 9.218

PM7_Energy_Gap_ev 9.576

PM7_Global_Hardness_ev 4.788

PM7_Global_Softness_ev 0.20885547201336674

PM7_Chemical_Potential_ev -4.43

PM7_Electronigativity_ev 4.43

PM7_Back_Donation_Energy_ev -1.197

PM7_Electrophilicity_ev 2.0493838763575605

OPENEYE_Name ~{N}2,~{N}4-diisopropyl-6-methoxy-1,3,5-triazine-2,4-diamine

SMILES c1(nc(nc(n1)OC)NC(C)C)NC(C)C

Canonical_SMILES COc1nc(NC(C)C)nc(n1)NC(C)C

InChI 1/C10H19N5O/c1-6(2)11-8-13-9(12-7(3)4)15-10(14-8)16-5/h6-7H,1-5H3,(H2,11,12,13,14,15)/f/h11-12H

InChI_3D 1S/C10H19N5O/c1-6(2)11-8-13-9(12-7(3)4)15-10(14-8)16-5/h6-7H,1-5H3,(H2,11,12,13,14,15)

AuxInfo 1/1/N:4,5,6,7,8,9,10,1,2,3,14,15,11,12,13,16/E:(1,2,3,4)(6,7)(8,9)(11,12)(14,15)/F:m/E:m/rA:35nCCCCCCCCCCNNNNNOHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s4s5;s6s7;d1s2;s1d3;d2s3;s1s9;s2s10;s3s8;s4;s4;s4;s5;s5;s5;s6;s6;s6;s7;s7;s7;s8;s8;s8;s9;s10;s14;s15;/rC:;.8675,-1.5027,0;1.735,0,0;-1.8704,1.4945,0;.1295,1.5004,0;1.2335,-3.8687,0;2.2335,-2.1367,0;2.6054,1.4974,0;-.8704,1.4974,0;1.7335,-3.0027,0;0,-1.0052,0;.8675,.5077,0;1.735,-1.0052,0;-.8675,.4974,0;.8675,-2.5027,0;2.6025,.4974,0;-1.8719,1.9945,0;-1.869,.9945,0;-2.3704,1.493,0;.1281,2.0004,0;.131,1.0004,0;.6295,1.5019,0;1.6665,-4.1187,0;.8005,-3.6187,0;.9835,-4.3017,0;2.6665,-2.3867,0;1.8005,-1.8867,0;2.4835,-1.7037,0;3.1054,1.496,0;2.1054,1.4989,0;2.6069,1.9974,0;-.8719,1.9974,0;2.1665,-3.2527,0;-1.2998,.2462,0;.4345,-2.7527,0;

Duplicates ChEBI34934

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034750-0000034999/ChEBI34934.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034750-0000034999/ChEBI34934.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034750-0000034999/ChEBI34934.sdf

Formula	C₁₀H₁₉N₅O
MW	225.29
InChIKey	ISEUFVQQFVOBCY-WYCIUFAENA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	35
Number_Heavy_Atoms	16
Number_Rings	1
Number_Bonds	35
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	6
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	1.67
logP	1.6668
PSA	71.96
MR	64.1584
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-16.61231
PM7_Total_Energy_ev	-2711.1334
PM7_Electronic_Energy_ev	-18142.74626
PM7_Dipole_Debye	3.27595
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.218
PM7_LUMO_Energy_ev	0.358
PM7_COSMO_Area_square_ang	271.39
PM7_COSMO_Volue_cubic_ang	288.09
PM7_Electron_Affinity_ev	-0.358
PM7_Ionization_Energy_ev	9.218
PM7_Energy_Gap_ev	9.576
PM7_Global_Hardness_ev	4.788
PM7_Global_Softness_ev	0.20885547201336674
PM7_Chemical_Potential_ev	-4.43
PM7_Electronigativity_ev	4.43
PM7_Back_Donation_Energy_ev	-1.197
PM7_Electrophilicity_ev	2.0493838763575605
OPENEYE_Name	~{N}2,~{N}4-diisopropyl-6-methoxy-1,3,5-triazine-2,4-diamine
SMILES	c1(nc(nc(n1)OC)NC(C)C)NC(C)C
Canonical_SMILES	COc1nc(NC(C)C)nc(n1)NC(C)C
InChI	1/C10H19N5O/c1-6(2)11-8-13-9(12-7(3)4)15-10(14-8)16-5/h6-7H,1-5H3,(H2,11,12,13,14,15)/f/h11-12H
InChI_3D	1S/C10H19N5O/c1-6(2)11-8-13-9(12-7(3)4)15-10(14-8)16-5/h6-7H,1-5H3,(H2,11,12,13,14,15)
AuxInfo	1/1/N:4,5,6,7,8,9,10,1,2,3,14,15,11,12,13,16/E:(1,2,3,4)(6,7)(8,9)(11,12)(14,15)/F:m/E:m/rA:35nCCCCCCCCCCNNNNNOHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s4s5;s6s7;d1s2;s1d3;d2s3;s1s9;s2s10;s3s8;s4;s4;s4;s5;s5;s5;s6;s6;s6;s7;s7;s7;s8;s8;s8;s9;s10;s14;s15;/rC:;.8675,-1.5027,0;1.735,0,0;-1.8704,1.4945,0;.1295,1.5004,0;1.2335,-3.8687,0;2.2335,-2.1367,0;2.6054,1.4974,0;-.8704,1.4974,0;1.7335,-3.0027,0;0,-1.0052,0;.8675,.5077,0;1.735,-1.0052,0;-.8675,.4974,0;.8675,-2.5027,0;2.6025,.4974,0;-1.8719,1.9945,0;-1.869,.9945,0;-2.3704,1.493,0;.1281,2.0004,0;.131,1.0004,0;.6295,1.5019,0;1.6665,-4.1187,0;.8005,-3.6187,0;.9835,-4.3017,0;2.6665,-2.3867,0;1.8005,-1.8867,0;2.4835,-1.7037,0;3.1054,1.496,0;2.1054,1.4989,0;2.6069,1.9974,0;-.8719,1.9974,0;2.1665,-3.2527,0;-1.2998,.2462,0;.4345,-2.7527,0;
Duplicates	ChEBI34934
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034750-0000034999/ChEBI34934.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034750-0000034999/ChEBI34934.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034750-0000034999/ChEBI34934.sdf