CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI193639 (106952)

Formula C₇H₈N₂O

MW 136.15

InChIKey ZADBZWAGUOHTAB-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 18

Number_Heavy_Atoms 10

Number_Rings 1

Number_Bonds 18

Rotat_Bonds 1

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 3

HB_Donor 0

HB_Acceptor 3

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 0.19

logP 0.9876

PSA 42.85

MR 37.1925

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -5.97147

PM7_Total_Energy_ev -1635.18033

PM7_Electronic_Energy_ev -7800.85542

PM7_Dipole_Debye 1.46673

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.345

PM7_LUMO_Energy_ev -1.271

PM7_COSMO_Area_square_ang 172.92

PM7_COSMO_Volue_cubic_ang 166.67

PM7_Electron_Affinity_ev 1.271

PM7_Ionization_Energy_ev 10.345

PM7_Energy_Gap_ev 9.074

PM7_Global_Hardness_ev 4.537

PM7_Global_Softness_ev 0.22040996253030637

PM7_Chemical_Potential_ev -5.808

PM7_Electronigativity_ev 5.808

PM7_Back_Donation_Energy_ev -1.13425

PM7_Electrophilicity_ev 3.7175296451399604

OPENEYE_Name 1-(2-methylpyrimidin-4-yl)ethanone

SMILES c1cnc(nc1C(=O)C)C

Canonical_SMILES Cc1nccc(n1)C(=O)C

InChI 1/C7H8N2O/c1-5(10)7-3-4-8-6(2)9-7/h3-4H,1-2H3

InChI_3D 1S/C7H8N2O/c1-5(10)7-3-4-8-6(2)9-7/h3-4H,1-2H3

AuxInfo 1/0/N:7,6,1,2,5,4,3,8,9,10/rA:18nCCCCCCCNNOHHHHHHHH/rB:d1;s1;;s3;s4;s5;s2d4;d3s4;d5;s1;s2;s6;s6;s6;s7;s7;s7;/rC:;0,1.0051,0;.8674,-.4976,0;1.7348,1.0051,0;.8674,-1.4976,0;2.6023,1.5026,0;1.7334,-1.9976,0;.8674,1.5126,0;1.7348,0,0;.0014,-1.9976,0;-.4327,-.2506,0;-.4337,1.2538,0;2.3535,1.9363,0;3.036,1.7513,0;2.851,1.0689,0;1.9834,-1.5646,0;2.1664,-2.2476,0;1.4834,-2.4306,0;

Duplicates ChEBI193639

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193500-0000193749/ChEBI193639.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193500-0000193749/ChEBI193639.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193500-0000193749/ChEBI193639.sdf

Formula	C₇H₈N₂O
MW	136.15
InChIKey	ZADBZWAGUOHTAB-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	18
Number_Heavy_Atoms	10
Number_Rings	1
Number_Bonds	18
Rotat_Bonds	1
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	3
HB_Donor	0
HB_Acceptor	3
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	0.19
logP	0.9876
PSA	42.85
MR	37.1925
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-5.97147
PM7_Total_Energy_ev	-1635.18033
PM7_Electronic_Energy_ev	-7800.85542
PM7_Dipole_Debye	1.46673
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.345
PM7_LUMO_Energy_ev	-1.271
PM7_COSMO_Area_square_ang	172.92
PM7_COSMO_Volue_cubic_ang	166.67
PM7_Electron_Affinity_ev	1.271
PM7_Ionization_Energy_ev	10.345
PM7_Energy_Gap_ev	9.074
PM7_Global_Hardness_ev	4.537
PM7_Global_Softness_ev	0.22040996253030637
PM7_Chemical_Potential_ev	-5.808
PM7_Electronigativity_ev	5.808
PM7_Back_Donation_Energy_ev	-1.13425
PM7_Electrophilicity_ev	3.7175296451399604
OPENEYE_Name	1-(2-methylpyrimidin-4-yl)ethanone
SMILES	c1cnc(nc1C(=O)C)C
Canonical_SMILES	Cc1nccc(n1)C(=O)C
InChI	1/C7H8N2O/c1-5(10)7-3-4-8-6(2)9-7/h3-4H,1-2H3
InChI_3D	1S/C7H8N2O/c1-5(10)7-3-4-8-6(2)9-7/h3-4H,1-2H3
AuxInfo	1/0/N:7,6,1,2,5,4,3,8,9,10/rA:18nCCCCCCCNNOHHHHHHHH/rB:d1;s1;;s3;s4;s5;s2d4;d3s4;d5;s1;s2;s6;s6;s6;s7;s7;s7;/rC:;0,1.0051,0;.8674,-.4976,0;1.7348,1.0051,0;.8674,-1.4976,0;2.6023,1.5026,0;1.7334,-1.9976,0;.8674,1.5126,0;1.7348,0,0;.0014,-1.9976,0;-.4327,-.2506,0;-.4337,1.2538,0;2.3535,1.9363,0;3.036,1.7513,0;2.851,1.0689,0;1.9834,-1.5646,0;2.1664,-2.2476,0;1.4834,-2.4306,0;
Duplicates	ChEBI193639
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193500-0000193749/ChEBI193639.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193500-0000193749/ChEBI193639.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193500-0000193749/ChEBI193639.sdf