CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI2551_p7 (665)

Formula C₁₂H₂₀N₃O

MW 222.31

InChIKey RCNXAKUMTKVCLL-CZIUVSMHNA-O

Entry_Date 2023-11-01

Net_Charge 1

Number_Atoms 36

Number_Heavy_Atoms 16

Number_Rings 2

Number_Bonds 37

Rotat_Bonds 2

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 4

HB_Donor 0

HB_Acceptor 0

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 1.22

logP 1.2976

PSA 39.56

MR 77.3407

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 176.01574

PM7_Total_Energy_ev -2589.09993

PM7_Electronic_Energy_ev -18509.39113

PM7_Dipole_Debye 0.7472

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.623

PM7_LUMO_Energy_ev -4.597

PM7_COSMO_Area_square_ang 257.21

PM7_COSMO_Volue_cubic_ang 295.09

PM7_Electron_Affinity_ev 4.597

PM7_Ionization_Energy_ev 12.623

PM7_Energy_Gap_ev 8.026

PM7_Global_Hardness_ev 4.013

PM7_Global_Softness_ev 0.24919013207077

PM7_Chemical_Potential_ev -8.61

PM7_Electronigativity_ev 8.61

PM7_Back_Donation_Energy_ev -1.00325

PM7_Electrophilicity_ev 9.236493894841765

OPENEYE_Name (2~{R})-2-isopropenyl-1-methoxy-7,7-dimethyl-2,3-dihydroimidazo[1,2-a]pyrimidin-8-ium

SMILES C1=CN2C(=[NH+]C1(C)C)N(C(C2)C(=C)C)OC

Canonical_SMILES CON1[C@@H](CN2C1=[NH]C(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/p+1/fC12H20N3O/h13H/q+1

InChI_3D 1S/C12H20N3O/c1-9(2)10-8-14-7-6-12(3,4)13-11(14)15(10)16-5/h6-7,10,13H,1,8H2,2-5H3/t10-/m0/s1

AuxInfo 1/1/N:4,9,10,11,12,1,2,6,5,7,3,8,13,14,15,16/E:(3,4)/F:m/E:m/rA:36cCCCCCCCCCCCCN+NNOHHHHHHHHHHHHHHHHHHHH/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;s13;/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;.8677,-2.0037,0;

Duplicates ChEBI2551_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/ChEBI2551_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/ChEBI2551_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/ChEBI2551_p7.sdf

Formula	C₁₂H₂₀N₃O
MW	222.31
InChIKey	RCNXAKUMTKVCLL-CZIUVSMHNA-O
Entry_Date	2023-11-01
Net_Charge	1
Number_Atoms	36
Number_Heavy_Atoms	16
Number_Rings	2
Number_Bonds	37
Rotat_Bonds	2
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	4
HB_Donor	0
HB_Acceptor	0
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	1.22
logP	1.2976
PSA	39.56
MR	77.3407
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	176.01574
PM7_Total_Energy_ev	-2589.09993
PM7_Electronic_Energy_ev	-18509.39113
PM7_Dipole_Debye	0.7472
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.623
PM7_LUMO_Energy_ev	-4.597
PM7_COSMO_Area_square_ang	257.21
PM7_COSMO_Volue_cubic_ang	295.09
PM7_Electron_Affinity_ev	4.597
PM7_Ionization_Energy_ev	12.623
PM7_Energy_Gap_ev	8.026
PM7_Global_Hardness_ev	4.013
PM7_Global_Softness_ev	0.24919013207077
PM7_Chemical_Potential_ev	-8.61
PM7_Electronigativity_ev	8.61
PM7_Back_Donation_Energy_ev	-1.00325
PM7_Electrophilicity_ev	9.236493894841765
OPENEYE_Name	(2~{R})-2-isopropenyl-1-methoxy-7,7-dimethyl-2,3-dihydroimidazo[1,2-a]pyrimidin-8-ium
SMILES	C1=CN2C(=[NH+]C1(C)C)N(C(C2)C(=C)C)OC
Canonical_SMILES	CON1[C@@H](CN2C1=[NH]C(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/p+1/fC12H20N3O/h13H/q+1
InChI_3D	1S/C12H20N3O/c1-9(2)10-8-14-7-6-12(3,4)13-11(14)15(10)16-5/h6-7,10,13H,1,8H2,2-5H3/t10-/m0/s1
AuxInfo	1/1/N:4,9,10,11,12,1,2,6,5,7,3,8,13,14,15,16/E:(3,4)/F:m/E:m/rA:36cCCCCCCCCCCCCN+NNOHHHHHHHHHHHHHHHHHHHH/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;s13;/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;.8677,-2.0037,0;
Duplicates	ChEBI2551_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/ChEBI2551_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/ChEBI2551_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/ChEBI2551_p7.sdf