CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI192357_p7 (105996)

Formula C₁₂H₁₆N₅O

MW 246.29

InChIKey QTBYUXWWYMDZJH-XSHGRZHINA-O

Entry_Date 2023-11-01

Net_Charge 1

Number_Atoms 34

Number_Heavy_Atoms 18

Number_Rings 3

Number_Bonds 36

Rotat_Bonds 1

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 6

HB_Donor 0

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 1.24

logP 1.2573

PSA 60.02

MR 70.8097

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 193.37164

PM7_Total_Energy_ev -2908.19168

PM7_Electronic_Energy_ev -20440.44552

PM7_Dipole_Debye 8.03698

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.889

PM7_LUMO_Energy_ev -4.687

PM7_COSMO_Area_square_ang 267.97

PM7_COSMO_Volue_cubic_ang 291.99

PM7_Electron_Affinity_ev 4.687

PM7_Ionization_Energy_ev 12.889

PM7_Energy_Gap_ev 8.202

PM7_Global_Hardness_ev 4.101

PM7_Global_Softness_ev 0.24384296513045597

PM7_Chemical_Potential_ev -8.788

PM7_Electronigativity_ev 8.788

PM7_Back_Donation_Energy_ev -1.02525

PM7_Electrophilicity_ev 9.41586734942697

OPENEYE_Name 7-isopropyl-1,5-dimethyl-imidazo[2,1-b]purin-6-ium-4-one

SMILES c1c([nH+]c2n1c3c(c(=O)n2C)ncn3C)C(C)C

Canonical_SMILES CC(c1cn2c([nH]1)n(C)c(=O)c1c2n(C)cn1)C

InChI 1/C12H15N5O/c1-7(2)8-5-17-10-9(13-6-15(10)3)11(18)16(4)12(17)14-8/h5-7H,1-4H3/p+1/fC12H16N5O/h14H/q+1

InChI_3D 1S/C12H16N5O/c1-7(2)8-5-17-10-9(13-6-15(10)3)11(18)16(4)12(17)14-8/h5-7,14H,1-4H3

AuxInfo 1/1/N:8,9,10,11,1,2,12,4,3,5,7,6,13,14,16,17,15,18/E:(1,2)/F:m/E:m/rA:34nCCCCCCCCCCCCNN+NNNOHHHHHHHHHHHHHHHH/rB:;;d1;d3;;s3;;;;;s4s8s9;d2s3;s4d6;s1s5s6;s2s5s10;s6s7s11;d7;s1;s2;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s14;/rC:3.2641,-.4148,0;;1.077,1.2078,0;4.1854,-.0047,0;1.5812,.3442,0;3.0937,1.2078,0;1.584,2.0818,0;6.2009,-.0137,0;5.201,-1.7457,0;1.1283,-1.3793,0;3.0935,2.9471,0;5.701,-.8797,0;.0999,.9951,0;4.0799,.9981,0;2.5895,.3345,0;.9156,-.4022,0;2.5923,2.0818,0;1.0849,2.9483,0;3.1601,-.9039,0;-.4318,-.2521,0;5.7679,.2363,0;6.634,-.2637,0;6.4509,.4194,0;5.634,-1.9957,0;4.7679,-1.4957,0;4.951,-2.1787,0;1.6169,-1.273,0;.6397,-1.4857,0;1.2346,-1.8679,0;2.6608,3.1977,0;3.5262,2.6965,0;3.3441,3.3798,0;6.134,-1.1297,0;4.4515,1.3327,0;

Duplicates ChEBI192357_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192250-0000192499/ChEBI192357_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192250-0000192499/ChEBI192357_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192250-0000192499/ChEBI192357_p7.sdf

Formula	C₁₂H₁₆N₅O
MW	246.29
InChIKey	QTBYUXWWYMDZJH-XSHGRZHINA-O
Entry_Date	2023-11-01
Net_Charge	1
Number_Atoms	34
Number_Heavy_Atoms	18
Number_Rings	3
Number_Bonds	36
Rotat_Bonds	1
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	6
HB_Donor	0
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	1.24
logP	1.2573
PSA	60.02
MR	70.8097
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	193.37164
PM7_Total_Energy_ev	-2908.19168
PM7_Electronic_Energy_ev	-20440.44552
PM7_Dipole_Debye	8.03698
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.889
PM7_LUMO_Energy_ev	-4.687
PM7_COSMO_Area_square_ang	267.97
PM7_COSMO_Volue_cubic_ang	291.99
PM7_Electron_Affinity_ev	4.687
PM7_Ionization_Energy_ev	12.889
PM7_Energy_Gap_ev	8.202
PM7_Global_Hardness_ev	4.101
PM7_Global_Softness_ev	0.24384296513045597
PM7_Chemical_Potential_ev	-8.788
PM7_Electronigativity_ev	8.788
PM7_Back_Donation_Energy_ev	-1.02525
PM7_Electrophilicity_ev	9.41586734942697
OPENEYE_Name	7-isopropyl-1,5-dimethyl-imidazo[2,1-b]purin-6-ium-4-one
SMILES	c1c([nH+]c2n1c3c(c(=O)n2C)ncn3C)C(C)C
Canonical_SMILES	CC(c1cn2c([nH]1)n(C)c(=O)c1c2n(C)cn1)C
InChI	1/C12H15N5O/c1-7(2)8-5-17-10-9(13-6-15(10)3)11(18)16(4)12(17)14-8/h5-7H,1-4H3/p+1/fC12H16N5O/h14H/q+1
InChI_3D	1S/C12H16N5O/c1-7(2)8-5-17-10-9(13-6-15(10)3)11(18)16(4)12(17)14-8/h5-7,14H,1-4H3
AuxInfo	1/1/N:8,9,10,11,1,2,12,4,3,5,7,6,13,14,16,17,15,18/E:(1,2)/F:m/E:m/rA:34nCCCCCCCCCCCCNN+NNNOHHHHHHHHHHHHHHHH/rB:;;d1;d3;;s3;;;;;s4s8s9;d2s3;s4d6;s1s5s6;s2s5s10;s6s7s11;d7;s1;s2;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s14;/rC:3.2641,-.4148,0;;1.077,1.2078,0;4.1854,-.0047,0;1.5812,.3442,0;3.0937,1.2078,0;1.584,2.0818,0;6.2009,-.0137,0;5.201,-1.7457,0;1.1283,-1.3793,0;3.0935,2.9471,0;5.701,-.8797,0;.0999,.9951,0;4.0799,.9981,0;2.5895,.3345,0;.9156,-.4022,0;2.5923,2.0818,0;1.0849,2.9483,0;3.1601,-.9039,0;-.4318,-.2521,0;5.7679,.2363,0;6.634,-.2637,0;6.4509,.4194,0;5.634,-1.9957,0;4.7679,-1.4957,0;4.951,-2.1787,0;1.6169,-1.273,0;.6397,-1.4857,0;1.2346,-1.8679,0;2.6608,3.1977,0;3.5262,2.6965,0;3.3441,3.3798,0;6.134,-1.1297,0;4.4515,1.3327,0;
Duplicates	ChEBI192357_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192250-0000192499/ChEBI192357_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192250-0000192499/ChEBI192357_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192250-0000192499/ChEBI192357_p7.sdf