CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI21803_t0 (7353)

Formula C₆H₇N₅O

MW 165.15

InChIKey RFLVMTUMFYRZCB-HDAMEQSMNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 19

Number_Heavy_Atoms 12

Number_Rings 2

Number_Bonds 20

Rotat_Bonds 0

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 6

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP -0.81

logP -0.18

PSA 89.59

MR 43.8151

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 28.15826

PM7_Total_Energy_ev -2056.97437

PM7_Electronic_Energy_ev -10765.48337

PM7_Dipole_Debye 7.15971

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -8.885

PM7_LUMO_Energy_ev -0.234

PM7_COSMO_Area_square_ang 176.95

PM7_COSMO_Volue_cubic_ang 176.3

PM7_Electron_Affinity_ev 0.234

PM7_Ionization_Energy_ev 8.885

PM7_Energy_Gap_ev 8.651

PM7_Global_Hardness_ev 4.3255

PM7_Global_Softness_ev 0.2311871459946827

PM7_Chemical_Potential_ev -4.5595

PM7_Electronigativity_ev 4.5595

PM7_Back_Donation_Energy_ev -1.081375

PM7_Electrophilicity_ev 2.4030794416830425

OPENEYE_Name 2-amino-1-methyl-9~{H}-purin-6-one

SMILES c1nc2c([nH]1)nc(n(c2=O)C)N

Canonical_SMILES Cn1c(N)nc2c(c1=O)nc[nH]2

InChI 1/C6H7N5O/c1-11-5(12)3-4(9-2-8-3)10-6(11)7/h2H,1H3,(H2,7,10)(H,8,9)/f/h9H,7H2

InChI_3D 1S/C6H7N5O/c1-11-5(12)3-4(9-2-8-3)10-6(11)7/h2H,1H3,(H2,7,10)(H,8,9)

AuxInfo 1/1/N:6,1,2,3,4,5,11,7,9,8,10,12/F:m/rA:19nCCCCCCNNNNNOHHHHHHH/rB:;d2;s2;;;d1s2;s3d5;s1s3;s4s5s6;s5;d4;s1;s6;s6;s6;s9;s11;s11;/rC:2.4178,-1.0115,0;.868,-.5079,0;.868,-1.515,0;;-.868,-1.5137,0;-1.7355,-.0104,0;1.8258,-.1969,0;0,-2.0116,0;1.8258,-1.8263,0;-.868,-.5079,0;-1.7333,-2.0149,0;0,1,0;2.9178,-1.0115,0;-1.9842,-.4442,0;-1.4867,.4233,0;-2.1692,.2383,0;1.9803,-2.3018,0;-1.7326,-2.5149,0;-2.1667,-1.7655,0;

Duplicates ChEBI21803_t0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000021750-0000021999/ChEBI21803_t0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000021750-0000021999/ChEBI21803_t0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000021750-0000021999/ChEBI21803_t0.sdf

Formula	C₆H₇N₅O
MW	165.15
InChIKey	RFLVMTUMFYRZCB-HDAMEQSMNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	19
Number_Heavy_Atoms	12
Number_Rings	2
Number_Bonds	20
Rotat_Bonds	0
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	6
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	-0.81
logP	-0.18
PSA	89.59
MR	43.8151
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	28.15826
PM7_Total_Energy_ev	-2056.97437
PM7_Electronic_Energy_ev	-10765.48337
PM7_Dipole_Debye	7.15971
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-8.885
PM7_LUMO_Energy_ev	-0.234
PM7_COSMO_Area_square_ang	176.95
PM7_COSMO_Volue_cubic_ang	176.3
PM7_Electron_Affinity_ev	0.234
PM7_Ionization_Energy_ev	8.885
PM7_Energy_Gap_ev	8.651
PM7_Global_Hardness_ev	4.3255
PM7_Global_Softness_ev	0.2311871459946827
PM7_Chemical_Potential_ev	-4.5595
PM7_Electronigativity_ev	4.5595
PM7_Back_Donation_Energy_ev	-1.081375
PM7_Electrophilicity_ev	2.4030794416830425
OPENEYE_Name	2-amino-1-methyl-9~{H}-purin-6-one
SMILES	c1nc2c([nH]1)nc(n(c2=O)C)N
Canonical_SMILES	Cn1c(N)nc2c(c1=O)nc[nH]2
InChI	1/C6H7N5O/c1-11-5(12)3-4(9-2-8-3)10-6(11)7/h2H,1H3,(H2,7,10)(H,8,9)/f/h9H,7H2
InChI_3D	1S/C6H7N5O/c1-11-5(12)3-4(9-2-8-3)10-6(11)7/h2H,1H3,(H2,7,10)(H,8,9)
AuxInfo	1/1/N:6,1,2,3,4,5,11,7,9,8,10,12/F:m/rA:19nCCCCCCNNNNNOHHHHHHH/rB:;d2;s2;;;d1s2;s3d5;s1s3;s4s5s6;s5;d4;s1;s6;s6;s6;s9;s11;s11;/rC:2.4178,-1.0115,0;.868,-.5079,0;.868,-1.515,0;;-.868,-1.5137,0;-1.7355,-.0104,0;1.8258,-.1969,0;0,-2.0116,0;1.8258,-1.8263,0;-.868,-.5079,0;-1.7333,-2.0149,0;0,1,0;2.9178,-1.0115,0;-1.9842,-.4442,0;-1.4867,.4233,0;-2.1692,.2383,0;1.9803,-2.3018,0;-1.7326,-2.5149,0;-2.1667,-1.7655,0;
Duplicates	ChEBI21803_t0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000021750-0000021999/ChEBI21803_t0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000021750-0000021999/ChEBI21803_t0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000021750-0000021999/ChEBI21803_t0.sdf