CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI182552 (97610)

Formula C₁₀H₁₂N₂O

MW 176.22

InChIKey XYABHURTMBEOGW-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 25

Number_Heavy_Atoms 13

Number_Rings 2

Number_Bonds 26

Rotat_Bonds 1

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 3

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 1.21

logP 1.0726

PSA 34.48

MR 54.451

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 4.96967

PM7_Total_Energy_ev -2057.26915

PM7_Electronic_Energy_ev -11841.56511

PM7_Dipole_Debye 2.2883

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.845

PM7_LUMO_Energy_ev -0.758

PM7_COSMO_Area_square_ang 211.25

PM7_COSMO_Volue_cubic_ang 218.61

PM7_Electron_Affinity_ev 0.758

PM7_Ionization_Energy_ev 9.845

PM7_Energy_Gap_ev 9.087

PM7_Global_Hardness_ev 4.5435

PM7_Global_Softness_ev 0.22009464069549906

PM7_Chemical_Potential_ev -5.3015

PM7_Electronigativity_ev 5.3015

PM7_Back_Donation_Energy_ev -1.135875

PM7_Electrophilicity_ev 3.0929792285682844

OPENEYE_Name 4,4-dimethyl-2-(3-pyridyl)-5~{H}-oxazole

SMILES c1cc(cnc1)C2=NC(CO2)(C)C

Canonical_SMILES CC1(C)COC(=N1)c1cccnc1

InChI 1/C10H12N2O/c1-10(2)7-13-9(12-10)8-4-3-5-11-6-8/h3-6H,7H2,1-2H3

InChI_3D 1S/C10H12N2O/c1-10(2)7-13-9(12-10)8-4-3-5-11-6-8/h3-6H,7H2,1-2H3

AuxInfo 1/0/N:9,10,1,2,3,4,7,5,6,8,11,12,13/E:(1,2)/rA:25nCCCCCCCCCCNNOHHHHHHHHHHHH/rB:d1;s1;;s2d4;s5;;s7;s8;s8;d3s4;d6s8;s6s7;s1;s2;s3;s4;s7;s7;s9;s9;s9;s10;s10;s10;/rC:-.8675,.4975,0;;-.8675,1.5027,0;.8675,1.5027,0;.8675,.4975,0;1.7328,-.0038,0;3.3161,-.3449,0;2.8159,-1.2109,0;2.5051,-2.1613,0;4.4139,-1.9243,0;0,2.0104,0;1.837,-1,0;2.6514,.4026,0;-1.3001,.2469,0;0,-.5,0;-1.3012,1.7514,0;1.3012,1.7514,0;3.7199,-.6397,0;3.6522,.0253,0;2.0299,-2.0059,0;2.9804,-2.3168,0;2.3497,-2.6366,0;4.2101,-2.3808,0;4.6178,-1.4677,0;4.8705,-2.1281,0;

Duplicates ChEBI182552

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182500-0000182749/ChEBI182552.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182500-0000182749/ChEBI182552.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182500-0000182749/ChEBI182552.sdf

Formula	C₁₀H₁₂N₂O
MW	176.22
InChIKey	XYABHURTMBEOGW-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	25
Number_Heavy_Atoms	13
Number_Rings	2
Number_Bonds	26
Rotat_Bonds	1
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	3
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	1.21
logP	1.0726
PSA	34.48
MR	54.451
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	4.96967
PM7_Total_Energy_ev	-2057.26915
PM7_Electronic_Energy_ev	-11841.56511
PM7_Dipole_Debye	2.2883
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.845
PM7_LUMO_Energy_ev	-0.758
PM7_COSMO_Area_square_ang	211.25
PM7_COSMO_Volue_cubic_ang	218.61
PM7_Electron_Affinity_ev	0.758
PM7_Ionization_Energy_ev	9.845
PM7_Energy_Gap_ev	9.087
PM7_Global_Hardness_ev	4.5435
PM7_Global_Softness_ev	0.22009464069549906
PM7_Chemical_Potential_ev	-5.3015
PM7_Electronigativity_ev	5.3015
PM7_Back_Donation_Energy_ev	-1.135875
PM7_Electrophilicity_ev	3.0929792285682844
OPENEYE_Name	4,4-dimethyl-2-(3-pyridyl)-5~{H}-oxazole
SMILES	c1cc(cnc1)C2=NC(CO2)(C)C
Canonical_SMILES	CC1(C)COC(=N1)c1cccnc1
InChI	1/C10H12N2O/c1-10(2)7-13-9(12-10)8-4-3-5-11-6-8/h3-6H,7H2,1-2H3
InChI_3D	1S/C10H12N2O/c1-10(2)7-13-9(12-10)8-4-3-5-11-6-8/h3-6H,7H2,1-2H3
AuxInfo	1/0/N:9,10,1,2,3,4,7,5,6,8,11,12,13/E:(1,2)/rA:25nCCCCCCCCCCNNOHHHHHHHHHHHH/rB:d1;s1;;s2d4;s5;;s7;s8;s8;d3s4;d6s8;s6s7;s1;s2;s3;s4;s7;s7;s9;s9;s9;s10;s10;s10;/rC:-.8675,.4975,0;;-.8675,1.5027,0;.8675,1.5027,0;.8675,.4975,0;1.7328,-.0038,0;3.3161,-.3449,0;2.8159,-1.2109,0;2.5051,-2.1613,0;4.4139,-1.9243,0;0,2.0104,0;1.837,-1,0;2.6514,.4026,0;-1.3001,.2469,0;0,-.5,0;-1.3012,1.7514,0;1.3012,1.7514,0;3.7199,-.6397,0;3.6522,.0253,0;2.0299,-2.0059,0;2.9804,-2.3168,0;2.3497,-2.6366,0;4.2101,-2.3808,0;4.6178,-1.4677,0;4.8705,-2.1281,0;
Duplicates	ChEBI182552
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182500-0000182749/ChEBI182552.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182500-0000182749/ChEBI182552.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182500-0000182749/ChEBI182552.sdf