CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI2552_s0_p7 (667)

Formula C₁₁H₁₈N₃O

MW 208.28

InChIKey OWOGBGTWYNGTCR-VDHWBJQLNA-O

Entry_Date 2023-11-01

Net_Charge 1

Number_Atoms 33

Number_Heavy_Atoms 15

Number_Rings 2

Number_Bonds 34

Rotat_Bonds 1

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 4

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 0.43

logP 0.8177

PSA 56.19

MR 72.0284

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 117.76547

PM7_Total_Energy_ev -2441.92282

PM7_Electronic_Energy_ev -16549.9054

PM7_Dipole_Debye 5.15813

PM7_Point_Group C1

PM7_HOMO_Energy_ev -13.566

PM7_LUMO_Energy_ev -4.45

PM7_COSMO_Area_square_ang 242.46

PM7_COSMO_Volue_cubic_ang 272.11

PM7_Electron_Affinity_ev 4.45

PM7_Ionization_Energy_ev 13.566

PM7_Energy_Gap_ev 9.116

PM7_Global_Hardness_ev 4.558

PM7_Global_Softness_ev 0.21939447125932426

PM7_Chemical_Potential_ev -9.008

PM7_Electronigativity_ev 9.008

PM7_Back_Donation_Energy_ev -1.1395

PM7_Electrophilicity_ev 8.901279508556385

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

SMILES C1(=O)CC(NC2=[NH+]C(CN12)C(=C)C)(C)C

Canonical_SMILES CC(=C)[C@H]1[NH]=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)/p+1/fC11H18N3O/h12-13H/q+1

InChI_3D 1S/C11H18N3O/c1-7(2)8-6-14-9(15)5-11(3,4)13-10(14)12-8/h8,12-13H,1,5-6H2,2-4H3/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:33cCCCCCCCCCCCN+NNOHHHHHHHHHHHHHHHHHH/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;s12;/rC:.868,.5079,0;1.736,-1.0071,0;4.3782,1.6456,0;4.5862,.6675,0;;2.6938,.311,0;3.2858,-.5036,0;0,-1.0058,0;5.5373,.3585,0;-.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;3.9027,1.8001,0;4.7498,1.9802,0;-.4922,-.0878,0;-.1728,.4692,0;2.4905,.7678,0;3.1268,.561,0;3.6574,-.8382,0;5.3828,-.117,0;5.6918,.8341,0;6.0128,.2041,0;-.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;2.8483,-1.7939,0;

Duplicates ChEBI2552_s0_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/ChEBI2552_s0_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/ChEBI2552_s0_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/ChEBI2552_s0_p7.sdf

Formula	C₁₁H₁₈N₃O
MW	208.28
InChIKey	OWOGBGTWYNGTCR-VDHWBJQLNA-O
Entry_Date	2023-11-01
Net_Charge	1
Number_Atoms	33
Number_Heavy_Atoms	15
Number_Rings	2
Number_Bonds	34
Rotat_Bonds	1
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	4
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	0.43
logP	0.8177
PSA	56.19
MR	72.0284
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	117.76547
PM7_Total_Energy_ev	-2441.92282
PM7_Electronic_Energy_ev	-16549.9054
PM7_Dipole_Debye	5.15813
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-13.566
PM7_LUMO_Energy_ev	-4.45
PM7_COSMO_Area_square_ang	242.46
PM7_COSMO_Volue_cubic_ang	272.11
PM7_Electron_Affinity_ev	4.45
PM7_Ionization_Energy_ev	13.566
PM7_Energy_Gap_ev	9.116
PM7_Global_Hardness_ev	4.558
PM7_Global_Softness_ev	0.21939447125932426
PM7_Chemical_Potential_ev	-9.008
PM7_Electronigativity_ev	9.008
PM7_Back_Donation_Energy_ev	-1.1395
PM7_Electrophilicity_ev	8.901279508556385
OPENEYE_Name	(2~{R})-2-isopropenyl-7,7-dimethyl-2,3,6,8-tetrahydroimidazo[1,2-a]pyrimidin-1-ium-5-one
SMILES	C1(=O)CC(NC2=[NH+]C(CN12)C(=C)C)(C)C
Canonical_SMILES	CC(=C)[C@H]1[NH]=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)/p+1/fC11H18N3O/h12-13H/q+1
InChI_3D	1S/C11H18N3O/c1-7(2)8-6-14-9(15)5-11(3,4)13-10(14)12-8/h8,12-13H,1,5-6H2,2-4H3/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:33cCCCCCCCCCCCN+NNOHHHHHHHHHHHHHHHHHH/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;s12;/rC:.868,.5079,0;1.736,-1.0071,0;4.3782,1.6456,0;4.5862,.6675,0;;2.6938,.311,0;3.2858,-.5036,0;0,-1.0058,0;5.5373,.3585,0;-.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;3.9027,1.8001,0;4.7498,1.9802,0;-.4922,-.0878,0;-.1728,.4692,0;2.4905,.7678,0;3.1268,.561,0;3.6574,-.8382,0;5.3828,-.117,0;5.6918,.8341,0;6.0128,.2041,0;-.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;2.8483,-1.7939,0;
Duplicates	ChEBI2552_s0_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/ChEBI2552_s0_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/ChEBI2552_s0_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/ChEBI2552_s0_p7.sdf