CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI18316_t1 (6953)

Formula C₈H₁₅N₅O

MW 197.24

InChIKey NFMIMWNQWAWNDW-JMSJEKRUNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 29

Number_Heavy_Atoms 14

Number_Rings 1

Number_Bonds 29

Rotat_Bonds 4

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 6

HB_Donor 3

HB_Acceptor 1

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 0.41

logP 0.563

PSA 82.7

MR 55.6851

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -15.48438

PM7_Total_Energy_ev -2411.63515

PM7_Electronic_Energy_ev -14543.80151

PM7_Dipole_Debye 7.86728

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.269

PM7_LUMO_Energy_ev 0.044

PM7_COSMO_Area_square_ang 237.6

PM7_COSMO_Volue_cubic_ang 244.81

PM7_Electron_Affinity_ev -0.044

PM7_Ionization_Energy_ev 9.269

PM7_Energy_Gap_ev 9.313

PM7_Global_Hardness_ev 4.6565

PM7_Global_Softness_ev 0.21475357027810588

PM7_Chemical_Potential_ev -4.6125

PM7_Electronigativity_ev 4.6125

PM7_Back_Donation_Energy_ev -1.164125

PM7_Electrophilicity_ev 2.2844578814560292

OPENEYE_Name 4-(ethylamino)-6-(isopropylamino)-1~{H}-1,3,5-triazin-2-one

SMILES c1(nc([nH]c(=O)n1)NC(C)C)NCC

Canonical_SMILES CCNc1nc(NC(C)C)[nH]c(=O)n1

InChI 1/C8H15N5O/c1-4-9-6-11-7(10-5(2)3)13-8(14)12-6/h5H,4H2,1-3H3,(H3,9,10,11,12,13,14)/f/h9-10,13H

InChI_3D 1S/C8H15N5O/c1-4-9-6-11-7(10-5(2)3)13-8(14)12-6/h5H,4H2,1-3H3,(H3,9,10,11,12,13,14)

AuxInfo 1/1/N:4,5,6,7,8,1,2,3,12,13,9,10,11,14/E:(2,3)/F:m/E:m/rA:29nCCCCCCCCNNNNNOHHHHHHHHHHHHHHH/rB:;;;;;s4;s5s6;s1d2;d1s3;s2s3;s1s7;s2s8;d3;s4;s4;s4;s5;s5;s5;s6;s6;s6;s7;s7;s8;s11;s12;s13;/rC:;-.8675,1.5027,0;.8675,1.5027,0;1.7321,-2,0;-3.3886,3.3703,0;-1.3886,3.3762,0;.866,-1.5,0;-2.3886,3.3732,0;-.8675,.4975,0;.8675,.4975,0;0,2.0104,0;0,-1,0;-2.3856,2.3732,0;1.735,2.0001,0;1.4821,-2.433,0;1.9821,-1.567,0;2.1651,-2.25,0;-3.39,3.8703,0;-3.3871,2.8703,0;-3.8886,3.3688,0;-1.3871,2.8762,0;-.8886,3.3776,0;-1.39,3.8762,0;1.116,-1.067,0;.616,-1.933,0;-2.39,3.8732,0;0,2.5104,0;-.433,-1.25,0;-2.8179,2.1219,0;

Duplicates ChEBI18316_t1

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000018250-0000018499/ChEBI18316_t1.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000018250-0000018499/ChEBI18316_t1.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000018250-0000018499/ChEBI18316_t1.sdf

Formula	C₈H₁₅N₅O
MW	197.24
InChIKey	NFMIMWNQWAWNDW-JMSJEKRUNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	29
Number_Heavy_Atoms	14
Number_Rings	1
Number_Bonds	29
Rotat_Bonds	4
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	6
HB_Donor	3
HB_Acceptor	1
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	0.41
logP	0.563
PSA	82.7
MR	55.6851
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-15.48438
PM7_Total_Energy_ev	-2411.63515
PM7_Electronic_Energy_ev	-14543.80151
PM7_Dipole_Debye	7.86728
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.269
PM7_LUMO_Energy_ev	0.044
PM7_COSMO_Area_square_ang	237.6
PM7_COSMO_Volue_cubic_ang	244.81
PM7_Electron_Affinity_ev	-0.044
PM7_Ionization_Energy_ev	9.269
PM7_Energy_Gap_ev	9.313
PM7_Global_Hardness_ev	4.6565
PM7_Global_Softness_ev	0.21475357027810588
PM7_Chemical_Potential_ev	-4.6125
PM7_Electronigativity_ev	4.6125
PM7_Back_Donation_Energy_ev	-1.164125
PM7_Electrophilicity_ev	2.2844578814560292
OPENEYE_Name	4-(ethylamino)-6-(isopropylamino)-1~{H}-1,3,5-triazin-2-one
SMILES	c1(nc([nH]c(=O)n1)NC(C)C)NCC
Canonical_SMILES	CCNc1nc(NC(C)C)[nH]c(=O)n1
InChI	1/C8H15N5O/c1-4-9-6-11-7(10-5(2)3)13-8(14)12-6/h5H,4H2,1-3H3,(H3,9,10,11,12,13,14)/f/h9-10,13H
InChI_3D	1S/C8H15N5O/c1-4-9-6-11-7(10-5(2)3)13-8(14)12-6/h5H,4H2,1-3H3,(H3,9,10,11,12,13,14)
AuxInfo	1/1/N:4,5,6,7,8,1,2,3,12,13,9,10,11,14/E:(2,3)/F:m/E:m/rA:29nCCCCCCCCNNNNNOHHHHHHHHHHHHHHH/rB:;;;;;s4;s5s6;s1d2;d1s3;s2s3;s1s7;s2s8;d3;s4;s4;s4;s5;s5;s5;s6;s6;s6;s7;s7;s8;s11;s12;s13;/rC:;-.8675,1.5027,0;.8675,1.5027,0;1.7321,-2,0;-3.3886,3.3703,0;-1.3886,3.3762,0;.866,-1.5,0;-2.3886,3.3732,0;-.8675,.4975,0;.8675,.4975,0;0,2.0104,0;0,-1,0;-2.3856,2.3732,0;1.735,2.0001,0;1.4821,-2.433,0;1.9821,-1.567,0;2.1651,-2.25,0;-3.39,3.8703,0;-3.3871,2.8703,0;-3.8886,3.3688,0;-1.3871,2.8762,0;-.8886,3.3776,0;-1.39,3.8762,0;1.116,-1.067,0;.616,-1.933,0;-2.39,3.8732,0;0,2.5104,0;-.433,-1.25,0;-2.8179,2.1219,0;
Duplicates	ChEBI18316_t1
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000018250-0000018499/ChEBI18316_t1.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000018250-0000018499/ChEBI18316_t1.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000018250-0000018499/ChEBI18316_t1.sdf