CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI38930 (12553)

Formula C₄H₇N₅O

MW 141.13

InChIKey XVMFICQRQHBOOT-QIWMFFDDNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 17

Number_Heavy_Atoms 10

Number_Rings 1

Number_Bonds 17

Rotat_Bonds 1

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 6

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP -1.19

logP 0.207

PSA 99.94

MR 35.1278

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 10.52107

PM7_Total_Energy_ev -1811.57215

PM7_Electronic_Energy_ev -8578.64597

PM7_Dipole_Debye 2.20704

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -9.876

PM7_LUMO_Energy_ev 0.042

PM7_COSMO_Area_square_ang 163.52

PM7_COSMO_Volue_cubic_ang 152.74

PM7_Electron_Affinity_ev -0.042

PM7_Ionization_Energy_ev 9.876

PM7_Energy_Gap_ev 9.918

PM7_Global_Hardness_ev 4.959

PM7_Global_Softness_ev 0.20165355918531963

PM7_Chemical_Potential_ev -4.917

PM7_Electronigativity_ev 4.917

PM7_Back_Donation_Energy_ev -1.23975

PM7_Electrophilicity_ev 2.4376778584392014

OPENEYE_Name 6-methoxy-1,3,5-triazine-2,4-diamine

SMILES c1(nc(nc(n1)OC)N)N

Canonical_SMILES COc1nc(N)nc(n1)N

InChI 1/C4H7N5O/c1-10-4-8-2(5)7-3(6)9-4/h1H3,(H4,5,6,7,8,9)/f/h5-6H2

InChI_3D 1S/C4H7N5O/c1-10-4-8-2(5)7-3(6)9-4/h1H3,(H4,5,6,7,8,9)

AuxInfo 1/1/N:4,1,2,3,8,9,5,6,7,10/E:(2,3)(5,6)(8,9)/F:m/E:m/rA:17nCCCCNNNNNOHHHHHHH/rB:;;;d1s2;s1d3;d2s3;s1;s2;s3s4;s4;s4;s4;s8;s8;s9;s9;/rC:;.8675,-1.5027,0;1.735,0,0;2.6054,1.4974,0;0,-1.0052,0;.8675,.5077,0;1.735,-1.0052,0;-.8675,.4974,0;.8675,-2.5027,0;2.6025,.4974,0;3.1054,1.496,0;2.1054,1.4989,0;2.6069,1.9974,0;-1.2998,.2462,0;-.869,.9974,0;1.3005,-2.7527,0;.4345,-2.7527,0;

Duplicates ChEBI38930

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038750-0000038999/ChEBI38930.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038750-0000038999/ChEBI38930.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038750-0000038999/ChEBI38930.sdf

Formula	C₄H₇N₅O
MW	141.13
InChIKey	XVMFICQRQHBOOT-QIWMFFDDNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	17
Number_Heavy_Atoms	10
Number_Rings	1
Number_Bonds	17
Rotat_Bonds	1
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	6
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	-1.19
logP	0.207
PSA	99.94
MR	35.1278
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	10.52107
PM7_Total_Energy_ev	-1811.57215
PM7_Electronic_Energy_ev	-8578.64597
PM7_Dipole_Debye	2.20704
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-9.876
PM7_LUMO_Energy_ev	0.042
PM7_COSMO_Area_square_ang	163.52
PM7_COSMO_Volue_cubic_ang	152.74
PM7_Electron_Affinity_ev	-0.042
PM7_Ionization_Energy_ev	9.876
PM7_Energy_Gap_ev	9.918
PM7_Global_Hardness_ev	4.959
PM7_Global_Softness_ev	0.20165355918531963
PM7_Chemical_Potential_ev	-4.917
PM7_Electronigativity_ev	4.917
PM7_Back_Donation_Energy_ev	-1.23975
PM7_Electrophilicity_ev	2.4376778584392014
OPENEYE_Name	6-methoxy-1,3,5-triazine-2,4-diamine
SMILES	c1(nc(nc(n1)OC)N)N
Canonical_SMILES	COc1nc(N)nc(n1)N
InChI	1/C4H7N5O/c1-10-4-8-2(5)7-3(6)9-4/h1H3,(H4,5,6,7,8,9)/f/h5-6H2
InChI_3D	1S/C4H7N5O/c1-10-4-8-2(5)7-3(6)9-4/h1H3,(H4,5,6,7,8,9)
AuxInfo	1/1/N:4,1,2,3,8,9,5,6,7,10/E:(2,3)(5,6)(8,9)/F:m/E:m/rA:17nCCCCNNNNNOHHHHHHH/rB:;;;d1s2;s1d3;d2s3;s1;s2;s3s4;s4;s4;s4;s8;s8;s9;s9;/rC:;.8675,-1.5027,0;1.735,0,0;2.6054,1.4974,0;0,-1.0052,0;.8675,.5077,0;1.735,-1.0052,0;-.8675,.4974,0;.8675,-2.5027,0;2.6025,.4974,0;3.1054,1.496,0;2.1054,1.4989,0;2.6069,1.9974,0;-1.2998,.2462,0;-.869,.9974,0;1.3005,-2.7527,0;.4345,-2.7527,0;
Duplicates	ChEBI38930
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038750-0000038999/ChEBI38930.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038750-0000038999/ChEBI38930.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038750-0000038999/ChEBI38930.sdf