CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL107404_p0 (7900)

Formula C₉H₁₈N₂O

MW 170.25

InChIKey BUDMJYOFRMUMSR-GIMVELNWNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 30

Number_Heavy_Atoms 12

Number_Rings 1

Number_Bonds 30

Rotat_Bonds 4

Unbranched_Chain 5

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 1.7

logP 1.8046

PSA 47.61

MR 54.0664

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -47.82016

PM7_Total_Energy_ev -2016.43577

PM7_Electronic_Energy_ev -11891.11403

PM7_Dipole_Debye 1.98874

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.085

PM7_LUMO_Energy_ev 1.421

PM7_COSMO_Area_square_ang 228.19

PM7_COSMO_Volue_cubic_ang 230.44

PM7_Electron_Affinity_ev -1.421

PM7_Ionization_Energy_ev 9.085

PM7_Energy_Gap_ev 10.506

PM7_Global_Hardness_ev 5.253

PM7_Global_Softness_ev 0.19036740909956215

PM7_Chemical_Potential_ev -3.832

PM7_Electronigativity_ev 3.832

PM7_Back_Donation_Energy_ev -1.31325

PM7_Electrophilicity_ev 1.3976988387588045

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

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

Canonical_SMILES C[C@H]1OC(=N[C@H]1CCCCC)N

InChI 1/C9H18N2O/c1-3-4-5-6-8-7(2)12-9(10)11-8/h7-8H,3-6H2,1-2H3,(H2,10,11)/f/h10H2

InChI_3D 1S/C9H18N2O/c1-3-4-5-6-8-7(2)12-9(10)11-8/h7-8H,3-6H2,1-2H3,(H2,10,11)/t7-,8+/m1/s1

AuxInfo 1/1/N:5,4,7,9,8,6,3,2,1,11,10,12/F:m/rA:30cCCCCCCCCCNNOHHHHHHHHHHHHHHHHHH/rB:;s2;s3;;s2;s5;s6;s7s8;d1s2;s1;s1s3;s2;s3;s4;s4;s4;s5;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s11;s11;/rC:1.3131,.9519,0;;-.3065,.9519,0;-.8077,1.8172,0;-2.6988,-3.0461,0;.1814,-1.7406,0;-1.7042,-2.9425,0;.285,-2.7352,0;-.7096,-2.8388,0;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;-2.647,-3.5434,0;-2.7506,-2.5488,0;-3.1961,-3.098,0;.6787,-1.6888,0;-.3159,-1.7924,0;-1.6524,-3.4398,0;-1.756,-2.4452,0;.3369,-3.2325,0;.7823,-2.6834,0;-.7614,-2.3415,0;-.6578,-3.3361,0;2.3692,1.7486,0;2.6357,.9246,0;

Duplicates CHEMBL107404_p0;CHEMBL320547_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107250-0000107499/CHEMBL107404_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107250-0000107499/CHEMBL107404_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107250-0000107499/CHEMBL107404_p0.sdf

Formula	C₉H₁₈N₂O
MW	170.25
InChIKey	BUDMJYOFRMUMSR-GIMVELNWNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	30
Number_Heavy_Atoms	12
Number_Rings	1
Number_Bonds	30
Rotat_Bonds	4
Unbranched_Chain	5
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	1.7
logP	1.8046
PSA	47.61
MR	54.0664
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-47.82016
PM7_Total_Energy_ev	-2016.43577
PM7_Electronic_Energy_ev	-11891.11403
PM7_Dipole_Debye	1.98874
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.085
PM7_LUMO_Energy_ev	1.421
PM7_COSMO_Area_square_ang	228.19
PM7_COSMO_Volue_cubic_ang	230.44
PM7_Electron_Affinity_ev	-1.421
PM7_Ionization_Energy_ev	9.085
PM7_Energy_Gap_ev	10.506
PM7_Global_Hardness_ev	5.253
PM7_Global_Softness_ev	0.19036740909956215
PM7_Chemical_Potential_ev	-3.832
PM7_Electronigativity_ev	3.832
PM7_Back_Donation_Energy_ev	-1.31325
PM7_Electrophilicity_ev	1.3976988387588045
OPENEYE_Name	(4~{S},5~{R})-5-methyl-4-pentyl-4,5-dihydrooxazol-2-amine
SMILES	C1(=NC(C(O1)C)CCCCC)N
Canonical_SMILES	C[C@H]1OC(=N[C@H]1CCCCC)N
InChI	1/C9H18N2O/c1-3-4-5-6-8-7(2)12-9(10)11-8/h7-8H,3-6H2,1-2H3,(H2,10,11)/f/h10H2
InChI_3D	1S/C9H18N2O/c1-3-4-5-6-8-7(2)12-9(10)11-8/h7-8H,3-6H2,1-2H3,(H2,10,11)/t7-,8+/m1/s1
AuxInfo	1/1/N:5,4,7,9,8,6,3,2,1,11,10,12/F:m/rA:30cCCCCCCCCCNNOHHHHHHHHHHHHHHHHHH/rB:;s2;s3;;s2;s5;s6;s7s8;d1s2;s1;s1s3;s2;s3;s4;s4;s4;s5;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s11;s11;/rC:1.3131,.9519,0;;-.3065,.9519,0;-.8077,1.8172,0;-2.6988,-3.0461,0;.1814,-1.7406,0;-1.7042,-2.9425,0;.285,-2.7352,0;-.7096,-2.8388,0;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;-2.647,-3.5434,0;-2.7506,-2.5488,0;-3.1961,-3.098,0;.6787,-1.6888,0;-.3159,-1.7924,0;-1.6524,-3.4398,0;-1.756,-2.4452,0;.3369,-3.2325,0;.7823,-2.6834,0;-.7614,-2.3415,0;-.6578,-3.3361,0;2.3692,1.7486,0;2.6357,.9246,0;
Duplicates	CHEMBL107404_p0;CHEMBL320547_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107250-0000107499/CHEMBL107404_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107250-0000107499/CHEMBL107404_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107250-0000107499/CHEMBL107404_p0.sdf