CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI2948_t0 (935)

Formula C₉H₇N₇O₂S

MW 277.26

InChIKey LMEKQMALGUDUQG-KZFATGLANA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 27

Number_Heavy_Atoms 19

Number_Rings 3

Number_Bonds 29

Rotat_Bonds 2

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 9

HB_Donor 1

HB_Acceptor 6

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 9

Lipinski_Violations 0

XLogP3 0

XLogP -0.49

logP 1.5604

PSA 147.24

MR 66.5372

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 124.69929

PM7_Total_Energy_ev -3265.56729

PM7_Electronic_Energy_ev -20962.7132

PM7_Dipole_Debye 5.73054

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.73

PM7_LUMO_Energy_ev -1.769

PM7_COSMO_Area_square_ang 253.11

PM7_COSMO_Volue_cubic_ang 281.88

PM7_Electron_Affinity_ev 1.769

PM7_Ionization_Energy_ev 9.73

PM7_Energy_Gap_ev 7.961

PM7_Global_Hardness_ev 3.9805

PM7_Global_Softness_ev 0.25122472051249845

PM7_Chemical_Potential_ev -5.7495

PM7_Electronigativity_ev 5.7495

PM7_Back_Donation_Energy_ev -0.995125

PM7_Electrophilicity_ev 4.152336421303857

OPENEYE_Name 6-(3-methyl-5-nitro-imidazol-4-yl)sulfanyl-7~{H}-purine

SMILES c1nc2c(c(n1)Sc3c(ncn3C)[N+](=O)[O-])[nH]cn2

Canonical_SMILES Cn1cnc(c1Sc1ncnc2c1[nH]cn2)[N](=O)O

InChI 1/C9H7N7O2S/c1-15-4-14-7(16(17)18)9(15)19-8-5-6(11-2-10-5)12-3-13-8/h2-4H,1H3,(H,10,11,12,13)/f/h10H

InChI_3D 1S/C9H8N7O2S/c1-15-4-14-7(16(17)18)9(15)19-8-5-6(11-2-10-5)12-3-13-8/h2-4H,1H3,(H,17,18)(H,10,11,12,13)

AuxInfo 1/1/N:9,2,1,3,4,5,6,7,8,14,12,10,11,13,15,16,17,18,19/E:(17,18)/F:m/E:m/CRV:16.5/rA:26nCCCCCCCCCNNNNNNN+O-OSHHHHHHH/rB:;;;d4;;s4;d6;;d1s5;s1d7;d2s5;d3s6;s2s4;s3s8s9;s6;s16;d16;s7s8;s1;s2;s3;s9;s9;s9;s14;/rC:-.868,-1.5137,0;2.4178,-1.0115,0;-3.0996,2.9623,0;.868,-.5079,0;.868,-1.515,0;-1.6171,3.6199,0;;-1.5155,2.625,0;-2.6349,1.237,0;0,-2.0116,0;-.868,-.5079,0;1.8258,-1.8263,0;-2.5965,3.8284,0;1.8258,-.1969,0;-2.4281,2.2154,0;-.8728,4.2877,0;-1.079,5.2662,0;.0778,3.9771,0;0,1.75,0;-1.3007,-1.7643,0;2.9178,-1.0115,0;-3.597,2.9109,0;-2.1457,1.1336,0;-3.1241,1.3404,0;-2.7383,.7478,0;1.9803,.2786,0;

Duplicates ChEBI2948_t0;ChEBI2948_t1

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/ChEBI2948_t0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/ChEBI2948_t0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/ChEBI2948_t0.sdf

Formula	C₉H₇N₇O₂S
MW	277.26
InChIKey	LMEKQMALGUDUQG-KZFATGLANA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	27
Number_Heavy_Atoms	19
Number_Rings	3
Number_Bonds	29
Rotat_Bonds	2
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	9
HB_Donor	1
HB_Acceptor	6
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	9
Lipinski_Violations	0
XLogP3	0
XLogP	-0.49
logP	1.5604
PSA	147.24
MR	66.5372
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	124.69929
PM7_Total_Energy_ev	-3265.56729
PM7_Electronic_Energy_ev	-20962.7132
PM7_Dipole_Debye	5.73054
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.73
PM7_LUMO_Energy_ev	-1.769
PM7_COSMO_Area_square_ang	253.11
PM7_COSMO_Volue_cubic_ang	281.88
PM7_Electron_Affinity_ev	1.769
PM7_Ionization_Energy_ev	9.73
PM7_Energy_Gap_ev	7.961
PM7_Global_Hardness_ev	3.9805
PM7_Global_Softness_ev	0.25122472051249845
PM7_Chemical_Potential_ev	-5.7495
PM7_Electronigativity_ev	5.7495
PM7_Back_Donation_Energy_ev	-0.995125
PM7_Electrophilicity_ev	4.152336421303857
OPENEYE_Name	6-(3-methyl-5-nitro-imidazol-4-yl)sulfanyl-7~{H}-purine
SMILES	c1nc2c(c(n1)Sc3c(ncn3C)[N+](=O)[O-])[nH]cn2
Canonical_SMILES	Cn1cnc(c1Sc1ncnc2c1[nH]cn2)[N](=O)O
InChI	1/C9H7N7O2S/c1-15-4-14-7(16(17)18)9(15)19-8-5-6(11-2-10-5)12-3-13-8/h2-4H,1H3,(H,10,11,12,13)/f/h10H
InChI_3D	1S/C9H8N7O2S/c1-15-4-14-7(16(17)18)9(15)19-8-5-6(11-2-10-5)12-3-13-8/h2-4H,1H3,(H,17,18)(H,10,11,12,13)
AuxInfo	1/1/N:9,2,1,3,4,5,6,7,8,14,12,10,11,13,15,16,17,18,19/E:(17,18)/F:m/E:m/CRV:16.5/rA:26nCCCCCCCCCNNNNNNN+O-OSHHHHHHH/rB:;;;d4;;s4;d6;;d1s5;s1d7;d2s5;d3s6;s2s4;s3s8s9;s6;s16;d16;s7s8;s1;s2;s3;s9;s9;s9;s14;/rC:-.868,-1.5137,0;2.4178,-1.0115,0;-3.0996,2.9623,0;.868,-.5079,0;.868,-1.515,0;-1.6171,3.6199,0;;-1.5155,2.625,0;-2.6349,1.237,0;0,-2.0116,0;-.868,-.5079,0;1.8258,-1.8263,0;-2.5965,3.8284,0;1.8258,-.1969,0;-2.4281,2.2154,0;-.8728,4.2877,0;-1.079,5.2662,0;.0778,3.9771,0;0,1.75,0;-1.3007,-1.7643,0;2.9178,-1.0115,0;-3.597,2.9109,0;-2.1457,1.1336,0;-3.1241,1.3404,0;-2.7383,.7478,0;1.9803,.2786,0;
Duplicates	ChEBI2948_t0;ChEBI2948_t1
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/ChEBI2948_t0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/ChEBI2948_t0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/ChEBI2948_t0.sdf