CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL110498_p0 (11344)

Formula C₉H₁₈N₂O

MW 170.25

InChIKey LRHNWJTUXJXJRP-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 3

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 -49.80335

PM7_Total_Energy_ev -2016.50685

PM7_Electronic_Energy_ev -12142.27344

PM7_Dipole_Debye 2.11762

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.08

PM7_LUMO_Energy_ev 1.464

PM7_COSMO_Area_square_ang 228.24

PM7_COSMO_Volue_cubic_ang 231.23

PM7_Electron_Affinity_ev -1.464

PM7_Ionization_Energy_ev 9.08

PM7_Energy_Gap_ev 10.544

PM7_Global_Hardness_ev 5.272

PM7_Global_Softness_ev 0.18968133535660092

PM7_Chemical_Potential_ev -3.808

PM7_Electronigativity_ev 3.808

PM7_Back_Donation_Energy_ev -1.318

PM7_Electrophilicity_ev 1.3752716236722307

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

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

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

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

InChI_3D 1S/C9H18N2O/c1-3-5-7-8(6-4-2)12-9(10)11-7/h7-8H,3-6H2,1-2H3,(H2,10,11)/t7-,8-/m0/s1

AuxInfo 1/1/N:4,5,8,9,6,7,2,3,1,11,10,12/F:m/rA:30cCCCCCCCCCNNOHHHHHHHHHHHHHHHHHH/rB:;s2;;;s2;s3;s4s6;s5s7;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;.3887,-3.7298,0;-1.8101,3.5479,0;.1814,-1.7406,0;-.8077,1.8172,0;.285,-2.7352,0;-1.3089,2.6826,0;1.0014,0,0;2.2646,1.2597,0;.5007,1.5426,0;-.4893,-.1031,0;-.7634,.7488,0;.886,-3.678,0;-.1086,-3.7816,0;.4405,-4.2271,0;-2.2428,3.2973,0;-1.3775,3.7985,0;-2.0607,3.9805,0;.6787,-1.6888,0;-.3159,-1.7924,0;-1.2404,1.5666,0;-.375,2.0678,0;-.2123,-2.787,0;.7823,-2.6834,0;-.8763,2.9332,0;-1.7416,2.4319,0;2.3692,1.7486,0;2.6357,.9246,0;

Duplicates CHEMBL110498_p0;CHEMBL322085_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110250-0000110499/CHEMBL110498_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110250-0000110499/CHEMBL110498_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110250-0000110499/CHEMBL110498_p0.sdf

Formula	C₉H₁₈N₂O
MW	170.25
InChIKey	LRHNWJTUXJXJRP-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	3
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	-49.80335
PM7_Total_Energy_ev	-2016.50685
PM7_Electronic_Energy_ev	-12142.27344
PM7_Dipole_Debye	2.11762
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.08
PM7_LUMO_Energy_ev	1.464
PM7_COSMO_Area_square_ang	228.24
PM7_COSMO_Volue_cubic_ang	231.23
PM7_Electron_Affinity_ev	-1.464
PM7_Ionization_Energy_ev	9.08
PM7_Energy_Gap_ev	10.544
PM7_Global_Hardness_ev	5.272
PM7_Global_Softness_ev	0.18968133535660092
PM7_Chemical_Potential_ev	-3.808
PM7_Electronigativity_ev	3.808
PM7_Back_Donation_Energy_ev	-1.318
PM7_Electrophilicity_ev	1.3752716236722307
OPENEYE_Name	(4~{S},5~{S})-4,5-dipropyl-4,5-dihydrooxazol-2-amine
SMILES	C1(=NC(C(O1)CCC)CCC)N
Canonical_SMILES	CCC[C@@H]1N=C(O[C@H]1CCC)N
InChI	1/C9H18N2O/c1-3-5-7-8(6-4-2)12-9(10)11-7/h7-8H,3-6H2,1-2H3,(H2,10,11)/f/h10H2
InChI_3D	1S/C9H18N2O/c1-3-5-7-8(6-4-2)12-9(10)11-7/h7-8H,3-6H2,1-2H3,(H2,10,11)/t7-,8-/m0/s1
AuxInfo	1/1/N:4,5,8,9,6,7,2,3,1,11,10,12/F:m/rA:30cCCCCCCCCCNNOHHHHHHHHHHHHHHHHHH/rB:;s2;;;s2;s3;s4s6;s5s7;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;.3887,-3.7298,0;-1.8101,3.5479,0;.1814,-1.7406,0;-.8077,1.8172,0;.285,-2.7352,0;-1.3089,2.6826,0;1.0014,0,0;2.2646,1.2597,0;.5007,1.5426,0;-.4893,-.1031,0;-.7634,.7488,0;.886,-3.678,0;-.1086,-3.7816,0;.4405,-4.2271,0;-2.2428,3.2973,0;-1.3775,3.7985,0;-2.0607,3.9805,0;.6787,-1.6888,0;-.3159,-1.7924,0;-1.2404,1.5666,0;-.375,2.0678,0;-.2123,-2.787,0;.7823,-2.6834,0;-.8763,2.9332,0;-1.7416,2.4319,0;2.3692,1.7486,0;2.6357,.9246,0;
Duplicates	CHEMBL110498_p0;CHEMBL322085_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110250-0000110499/CHEMBL110498_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110250-0000110499/CHEMBL110498_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110250-0000110499/CHEMBL110498_p0.sdf