CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL105830_p0 (6076)

Formula C₆H₁₂N₂O

MW 128.17

InChIKey KHXXSTHNMREFPM-IAUQMDSZNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 21

Number_Heavy_Atoms 9

Number_Rings 1

Number_Bonds 21

Rotat_Bonds 1

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 3

HB_Donor 1

HB_Acceptor 0

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 0.22

logP 0.6343

PSA 47.61

MR 39.6454

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -35.07612

PM7_Total_Energy_ev -1566.65681

PM7_Electronic_Energy_ev -7989.62487

PM7_Dipole_Debye 1.98946

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.087

PM7_LUMO_Energy_ev 1.465

PM7_COSMO_Area_square_ang 170.09

PM7_COSMO_Volue_cubic_ang 165.99

PM7_Electron_Affinity_ev -1.465

PM7_Ionization_Energy_ev 9.087

PM7_Energy_Gap_ev 10.552

PM7_Global_Hardness_ev 5.276

PM7_Global_Softness_ev 0.18953752843062927

PM7_Chemical_Potential_ev -3.811

PM7_Electronigativity_ev 3.811

PM7_Back_Donation_Energy_ev -1.319

PM7_Electrophilicity_ev 1.3763950909780136

OPENEYE_Name (4~{S},5~{S})-4-ethyl-5-methyl-4,5-dihydrooxazol-2-amine

SMILES C1(=NC(C(O1)C)CC)N

Canonical_SMILES CC[C@@H]1N=C(O[C@H]1C)N

InChI 1/C6H12N2O/c1-3-5-4(2)9-6(7)8-5/h4-5H,3H2,1-2H3,(H2,7,8)/f/h7H2

InChI_3D 1S/C6H12N2O/c1-3-5-4(2)9-6(7)8-5/h4-5H,3H2,1-2H3,(H2,7,8)/t4-,5-/m0/s1

AuxInfo 1/1/N:5,4,6,3,2,1,8,7,9/F:m/rA:21cCCCCCCNNOHHHHHHHHHHHH/rB:;s2;s3;;s2s5;d1s2;s1;s1s3;s2;s3;s4;s4;s4;s5;s5;s5;s6;s6;s8;s8;/rC:1.3131,.9519,0;;-.3065,.9519,0;-.8077,1.8172,0;.285,-2.7352,0;.1814,-1.7406,0;1.0014,0,0;2.2646,1.2597,0;.5007,1.5426,0;-.4893,-.1031,0;-.7634,.7488,0;-1.2404,1.5666,0;-.375,2.0678,0;-1.0583,2.2499,0;-.2123,-2.787,0;.7823,-2.6834,0;.3369,-3.2325,0;-.3159,-1.7924,0;.6787,-1.6888,0;2.3692,1.7486,0;2.6357,.9246,0;

Duplicates CHEMBL105830_p0;CHEMBL317459_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105750-0000105999/CHEMBL105830_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105750-0000105999/CHEMBL105830_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105750-0000105999/CHEMBL105830_p0.sdf

Formula	C₆H₁₂N₂O
MW	128.17
InChIKey	KHXXSTHNMREFPM-IAUQMDSZNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	21
Number_Heavy_Atoms	9
Number_Rings	1
Number_Bonds	21
Rotat_Bonds	1
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	3
HB_Donor	1
HB_Acceptor	0
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	0.22
logP	0.6343
PSA	47.61
MR	39.6454
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-35.07612
PM7_Total_Energy_ev	-1566.65681
PM7_Electronic_Energy_ev	-7989.62487
PM7_Dipole_Debye	1.98946
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.087
PM7_LUMO_Energy_ev	1.465
PM7_COSMO_Area_square_ang	170.09
PM7_COSMO_Volue_cubic_ang	165.99
PM7_Electron_Affinity_ev	-1.465
PM7_Ionization_Energy_ev	9.087
PM7_Energy_Gap_ev	10.552
PM7_Global_Hardness_ev	5.276
PM7_Global_Softness_ev	0.18953752843062927
PM7_Chemical_Potential_ev	-3.811
PM7_Electronigativity_ev	3.811
PM7_Back_Donation_Energy_ev	-1.319
PM7_Electrophilicity_ev	1.3763950909780136
OPENEYE_Name	(4~{S},5~{S})-4-ethyl-5-methyl-4,5-dihydrooxazol-2-amine
SMILES	C1(=NC(C(O1)C)CC)N
Canonical_SMILES	CC[C@@H]1N=C(O[C@H]1C)N
InChI	1/C6H12N2O/c1-3-5-4(2)9-6(7)8-5/h4-5H,3H2,1-2H3,(H2,7,8)/f/h7H2
InChI_3D	1S/C6H12N2O/c1-3-5-4(2)9-6(7)8-5/h4-5H,3H2,1-2H3,(H2,7,8)/t4-,5-/m0/s1
AuxInfo	1/1/N:5,4,6,3,2,1,8,7,9/F:m/rA:21cCCCCCCNNOHHHHHHHHHHHH/rB:;s2;s3;;s2s5;d1s2;s1;s1s3;s2;s3;s4;s4;s4;s5;s5;s5;s6;s6;s8;s8;/rC:1.3131,.9519,0;;-.3065,.9519,0;-.8077,1.8172,0;.285,-2.7352,0;.1814,-1.7406,0;1.0014,0,0;2.2646,1.2597,0;.5007,1.5426,0;-.4893,-.1031,0;-.7634,.7488,0;-1.2404,1.5666,0;-.375,2.0678,0;-1.0583,2.2499,0;-.2123,-2.787,0;.7823,-2.6834,0;.3369,-3.2325,0;-.3159,-1.7924,0;.6787,-1.6888,0;2.3692,1.7486,0;2.6357,.9246,0;
Duplicates	CHEMBL105830_p0;CHEMBL317459_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105750-0000105999/CHEMBL105830_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105750-0000105999/CHEMBL105830_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105750-0000105999/CHEMBL105830_p0.sdf