CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI2551_p0 (664)

Formula C₁₂H₁₉N₃O

MW 221.3

InChIKey RCNXAKUMTKVCLL-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 35

Number_Heavy_Atoms 16

Number_Rings 2

Number_Bonds 36

Rotat_Bonds 2

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 4

HB_Donor 0

HB_Acceptor 0

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 1.22

logP 1.0834

PSA 28.07

MR 76.378

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 39.92099

PM7_Total_Energy_ev -2581.68491

PM7_Electronic_Energy_ev -18142.20701

PM7_Dipole_Debye 3.41179

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.172

PM7_LUMO_Energy_ev 0.327

PM7_COSMO_Area_square_ang 261.5

PM7_COSMO_Volue_cubic_ang 293.14

PM7_Electron_Affinity_ev -0.327

PM7_Ionization_Energy_ev 8.172

PM7_Energy_Gap_ev 8.499

PM7_Global_Hardness_ev 4.2495

PM7_Global_Softness_ev 0.23532180256500765

PM7_Chemical_Potential_ev -3.9225

PM7_Electronigativity_ev 3.9225

PM7_Back_Donation_Energy_ev -1.062375

PM7_Electrophilicity_ev 1.810331362513237

OPENEYE_Name (2~{R})-2-isopropenyl-1-methoxy-7,7-dimethyl-2,3-dihydroimidazo[1,2-a]pyrimidine

SMILES C1=CN2C(=NC1(C)C)N(C(C2)C(=C)C)OC

Canonical_SMILES CON1[C@@H](CN2C1=NC(C)(C)C=C2)C(=C)C

InChI 1/C12H19N3O/c1-9(2)10-8-14-7-6-12(3,4)13-11(14)15(10)16-5/h6-7,10H,1,8H2,2-5H3

InChI_3D 1S/C12H19N3O/c1-9(2)10-8-14-7-6-12(3,4)13-11(14)15(10)16-5/h6-7,10H,1,8H2,2-5H3/t10-/m0/s1

AuxInfo 1/0/N:4,9,10,11,12,1,2,6,5,7,3,8,13,14,15,16/E:(3,4)/rA:35cCCCCCCCCCCCCNNNOHHHHHHHHHHHHHHHHHHH/rB:d1;;;d4;;s5s6;s1;s5;s8;s8;;d3s8;s2s3s6;s3s7;s12s15;s1;s2;s4;s4;s6;s6;s7;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;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;2.3336,-3.0126,0;.868,-1.5037,0;1.736,0,0;2.6938,-1.3184,0;3.0028,-2.2695,0;-.4337,.2487,0;.868,1.0079,0;3.9027,1.8001,0;4.7498,1.9802,0;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;1.962,-2.678,0;2.7052,-3.3472,0;1.999,-3.3841,0;

Duplicates ChEBI2551_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/ChEBI2551_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/ChEBI2551_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/ChEBI2551_p0.sdf

Formula	C₁₂H₁₉N₃O
MW	221.3
InChIKey	RCNXAKUMTKVCLL-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	35
Number_Heavy_Atoms	16
Number_Rings	2
Number_Bonds	36
Rotat_Bonds	2
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	4
HB_Donor	0
HB_Acceptor	0
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	1.22
logP	1.0834
PSA	28.07
MR	76.378
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	39.92099
PM7_Total_Energy_ev	-2581.68491
PM7_Electronic_Energy_ev	-18142.20701
PM7_Dipole_Debye	3.41179
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.172
PM7_LUMO_Energy_ev	0.327
PM7_COSMO_Area_square_ang	261.5
PM7_COSMO_Volue_cubic_ang	293.14
PM7_Electron_Affinity_ev	-0.327
PM7_Ionization_Energy_ev	8.172
PM7_Energy_Gap_ev	8.499
PM7_Global_Hardness_ev	4.2495
PM7_Global_Softness_ev	0.23532180256500765
PM7_Chemical_Potential_ev	-3.9225
PM7_Electronigativity_ev	3.9225
PM7_Back_Donation_Energy_ev	-1.062375
PM7_Electrophilicity_ev	1.810331362513237
OPENEYE_Name	(2~{R})-2-isopropenyl-1-methoxy-7,7-dimethyl-2,3-dihydroimidazo[1,2-a]pyrimidine
SMILES	C1=CN2C(=NC1(C)C)N(C(C2)C(=C)C)OC
Canonical_SMILES	CON1[C@@H](CN2C1=NC(C)(C)C=C2)C(=C)C
InChI	1/C12H19N3O/c1-9(2)10-8-14-7-6-12(3,4)13-11(14)15(10)16-5/h6-7,10H,1,8H2,2-5H3
InChI_3D	1S/C12H19N3O/c1-9(2)10-8-14-7-6-12(3,4)13-11(14)15(10)16-5/h6-7,10H,1,8H2,2-5H3/t10-/m0/s1
AuxInfo	1/0/N:4,9,10,11,12,1,2,6,5,7,3,8,13,14,15,16/E:(3,4)/rA:35cCCCCCCCCCCCCNNNOHHHHHHHHHHHHHHHHHHH/rB:d1;;;d4;;s5s6;s1;s5;s8;s8;;d3s8;s2s3s6;s3s7;s12s15;s1;s2;s4;s4;s6;s6;s7;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;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;2.3336,-3.0126,0;.868,-1.5037,0;1.736,0,0;2.6938,-1.3184,0;3.0028,-2.2695,0;-.4337,.2487,0;.868,1.0079,0;3.9027,1.8001,0;4.7498,1.9802,0;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;1.962,-2.678,0;2.7052,-3.3472,0;1.999,-3.3841,0;
Duplicates	ChEBI2551_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/ChEBI2551_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/ChEBI2551_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/ChEBI2551_p0.sdf