CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI2552_s0_p0 (666)

Formula C₁₁H₁₇N₃O

MW 207.27

InChIKey OWOGBGTWYNGTCR-NDKGDYFDNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 32

Number_Heavy_Atoms 15

Number_Rings 2

Number_Bonds 33

Rotat_Bonds 1

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 4

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 0.43

logP 0.6035

PSA 44.7

MR 71.0657

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -14.29412

PM7_Total_Energy_ev -2434.33316

PM7_Electronic_Energy_ev -16228.33051

PM7_Dipole_Debye 3.61919

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.053

PM7_LUMO_Energy_ev 0.377

PM7_COSMO_Area_square_ang 240.33

PM7_COSMO_Volue_cubic_ang 268.38

PM7_Electron_Affinity_ev -0.377

PM7_Ionization_Energy_ev 9.053

PM7_Energy_Gap_ev 9.43

PM7_Global_Hardness_ev 4.715

PM7_Global_Softness_ev 0.21208907741251326

PM7_Chemical_Potential_ev -4.338

PM7_Electronigativity_ev 4.338

PM7_Back_Donation_Energy_ev -1.17875

PM7_Electrophilicity_ev 1.9955720042417815

OPENEYE_Name (2~{R})-2-isopropenyl-7,7-dimethyl-2,3,6,8-tetrahydroimidazo[1,2-a]pyrimidin-5-one

SMILES C1(=O)CC(NC2=NC(CN12)C(=C)C)(C)C

Canonical_SMILES CC(=C)[C@H]1N=C2N(C1)C(=O)CC(N2)(C)C

InChI 1/C11H17N3O/c1-7(2)8-6-14-9(15)5-11(3,4)13-10(14)12-8/h8H,1,5-6H2,2-4H3,(H,12,13)/f/h13H

InChI_3D 1S/C11H17N3O/c1-7(2)8-6-14-9(15)5-11(3,4)13-10(14)12-8/h8H,1,5-6H2,2-4H3,(H,12,13)/t8-/m0/s1

AuxInfo 1/1/N:3,9,10,11,5,6,4,7,1,2,8,12,13,14,15/E:(3,4)/F:m/E:m/rA:32cCCCCCCCCCCCNNNOHHHHHHHHHHHHHHHHH/rB:;;d3;s1;;s4s6;s5;s4;s8;s8;d2s7;s2s8;s1s2s6;d1;s3;s3;s5;s5;s6;s6;s7;s9;s9;s9;s10;s10;s10;s11;s11;s11;s13;/rC:.868,.5079,0;1.736,-1.0071,0;4.3785,-2.6527,0;4.5863,-1.6745,0;;2.6938,.311,0;3.2858,-.5036,0;0,-1.0058,0;5.5374,-1.3655,0;-.5955,-2.6514,0;-1.7237,-.7035,0;2.6938,-1.3184,0;.868,-1.5037,0;1.736,0,0;.868,1.5079,0;3.9029,-2.8072,0;4.7501,-2.9872,0;-.4922,-.0878,0;-.1728,.4692,0;2.4905,.7678,0;3.1268,.561,0;3.6573,-.169,0;5.6919,-1.841,0;5.3829,-.89,0;6.0129,-1.211,0;-.1253,-2.8215,0;-1.0656,-2.4812,0;-.7656,-3.1215,0;-1.8101,-1.196,0;-1.6373,-.211,0;-2.2162,-.6172,0;.8677,-2.0037,0;

Duplicates ChEBI2552_s0_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/ChEBI2552_s0_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/ChEBI2552_s0_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/ChEBI2552_s0_p0.sdf

Formula	C₁₁H₁₇N₃O
MW	207.27
InChIKey	OWOGBGTWYNGTCR-NDKGDYFDNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	32
Number_Heavy_Atoms	15
Number_Rings	2
Number_Bonds	33
Rotat_Bonds	1
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	4
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	0.43
logP	0.6035
PSA	44.7
MR	71.0657
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-14.29412
PM7_Total_Energy_ev	-2434.33316
PM7_Electronic_Energy_ev	-16228.33051
PM7_Dipole_Debye	3.61919
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.053
PM7_LUMO_Energy_ev	0.377
PM7_COSMO_Area_square_ang	240.33
PM7_COSMO_Volue_cubic_ang	268.38
PM7_Electron_Affinity_ev	-0.377
PM7_Ionization_Energy_ev	9.053
PM7_Energy_Gap_ev	9.43
PM7_Global_Hardness_ev	4.715
PM7_Global_Softness_ev	0.21208907741251326
PM7_Chemical_Potential_ev	-4.338
PM7_Electronigativity_ev	4.338
PM7_Back_Donation_Energy_ev	-1.17875
PM7_Electrophilicity_ev	1.9955720042417815
OPENEYE_Name	(2~{R})-2-isopropenyl-7,7-dimethyl-2,3,6,8-tetrahydroimidazo[1,2-a]pyrimidin-5-one
SMILES	C1(=O)CC(NC2=NC(CN12)C(=C)C)(C)C
Canonical_SMILES	CC(=C)[C@H]1N=C2N(C1)C(=O)CC(N2)(C)C
InChI	1/C11H17N3O/c1-7(2)8-6-14-9(15)5-11(3,4)13-10(14)12-8/h8H,1,5-6H2,2-4H3,(H,12,13)/f/h13H
InChI_3D	1S/C11H17N3O/c1-7(2)8-6-14-9(15)5-11(3,4)13-10(14)12-8/h8H,1,5-6H2,2-4H3,(H,12,13)/t8-/m0/s1
AuxInfo	1/1/N:3,9,10,11,5,6,4,7,1,2,8,12,13,14,15/E:(3,4)/F:m/E:m/rA:32cCCCCCCCCCCCNNNOHHHHHHHHHHHHHHHHH/rB:;;d3;s1;;s4s6;s5;s4;s8;s8;d2s7;s2s8;s1s2s6;d1;s3;s3;s5;s5;s6;s6;s7;s9;s9;s9;s10;s10;s10;s11;s11;s11;s13;/rC:.868,.5079,0;1.736,-1.0071,0;4.3785,-2.6527,0;4.5863,-1.6745,0;;2.6938,.311,0;3.2858,-.5036,0;0,-1.0058,0;5.5374,-1.3655,0;-.5955,-2.6514,0;-1.7237,-.7035,0;2.6938,-1.3184,0;.868,-1.5037,0;1.736,0,0;.868,1.5079,0;3.9029,-2.8072,0;4.7501,-2.9872,0;-.4922,-.0878,0;-.1728,.4692,0;2.4905,.7678,0;3.1268,.561,0;3.6573,-.169,0;5.6919,-1.841,0;5.3829,-.89,0;6.0129,-1.211,0;-.1253,-2.8215,0;-1.0656,-2.4812,0;-.7656,-3.1215,0;-1.8101,-1.196,0;-1.6373,-.211,0;-2.2162,-.6172,0;.8677,-2.0037,0;
Duplicates	ChEBI2552_s0_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/ChEBI2552_s0_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/ChEBI2552_s0_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/ChEBI2552_s0_p0.sdf