CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI181345 (96931)

Formula C₈H₅N₅O

MW 187.16

InChIKey ZREGNVKUSNORFO-KZFATGLANA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 19

Number_Heavy_Atoms 14

Number_Rings 3

Number_Bonds 21

Rotat_Bonds 0

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 6

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP -0.39

logP -0.0342

PSA 75.94

MR 48.9087

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 78.62642

PM7_Total_Energy_ev -2274.30778

PM7_Electronic_Energy_ev -12441.09673

PM7_Dipole_Debye 5.46491

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -9.393

PM7_LUMO_Energy_ev -1.32

PM7_COSMO_Area_square_ang 189.24

PM7_COSMO_Volue_cubic_ang 192.13

PM7_Electron_Affinity_ev 1.32

PM7_Ionization_Energy_ev 9.393

PM7_Energy_Gap_ev 8.073

PM7_Global_Hardness_ev 4.0365

PM7_Global_Softness_ev 0.24773937817416078

PM7_Chemical_Potential_ev -5.3565

PM7_Electronigativity_ev 5.3565

PM7_Back_Donation_Energy_ev -1.009125

PM7_Electrophilicity_ev 3.554080546265329

OPENEYE_Name 1~{H}-pyrimido[1,2-a]purin-10-one

SMILES c1nc2c([nH]1)c(=O)n3cccnc3n2

Canonical_SMILES O=c1c2[nH]cnc2nc2n1cccn2

InChI 1/C8H5N5O/c14-7-5-6(11-4-10-5)12-8-9-2-1-3-13(7)8/h1-4H,(H,10,11)/f/h10H

InChI_3D 1S/C8H5N5O/c14-7-5-6(11-4-10-5)12-8-9-2-1-3-13(7)8/h1-4H,(H,10,11)

AuxInfo 1/1/N:4,6,5,1,2,3,7,8,11,12,9,10,13,14/F:m/rA:19nCCCCCCCCNNNNNOHHHHH/rB:;d2;;d4;s4;s2;;d1s3;s3d8;d6s8;s1s2;s5s7s8;d7;s1;s4;s5;s6;s12;/rC:5.0234,-.5047,0;3.4726,-.0003,0;3.4722,-1.0081,0;;.8679,.5078,0;0,-1.0057,0;2.6012,.5067,0;1.7371,-1.0057,0;4.4307,-1.3199,0;2.6037,-1.5046,0;.8679,-1.5035,0;4.4313,.3108,0;1.7357,0,0;2.5998,1.5067,0;5.5234,-.5049,0;-.4337,.2487,0;.8679,1.0078,0;-.4327,-1.2563,0;4.586,.7863,0;

Duplicates ChEBI181345

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181250-0000181499/ChEBI181345.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181250-0000181499/ChEBI181345.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181250-0000181499/ChEBI181345.sdf

Formula	C₈H₅N₅O
MW	187.16
InChIKey	ZREGNVKUSNORFO-KZFATGLANA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	19
Number_Heavy_Atoms	14
Number_Rings	3
Number_Bonds	21
Rotat_Bonds	0
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	6
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	-0.39
logP	-0.0342
PSA	75.94
MR	48.9087
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	78.62642
PM7_Total_Energy_ev	-2274.30778
PM7_Electronic_Energy_ev	-12441.09673
PM7_Dipole_Debye	5.46491
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-9.393
PM7_LUMO_Energy_ev	-1.32
PM7_COSMO_Area_square_ang	189.24
PM7_COSMO_Volue_cubic_ang	192.13
PM7_Electron_Affinity_ev	1.32
PM7_Ionization_Energy_ev	9.393
PM7_Energy_Gap_ev	8.073
PM7_Global_Hardness_ev	4.0365
PM7_Global_Softness_ev	0.24773937817416078
PM7_Chemical_Potential_ev	-5.3565
PM7_Electronigativity_ev	5.3565
PM7_Back_Donation_Energy_ev	-1.009125
PM7_Electrophilicity_ev	3.554080546265329
OPENEYE_Name	1~{H}-pyrimido[1,2-a]purin-10-one
SMILES	c1nc2c([nH]1)c(=O)n3cccnc3n2
Canonical_SMILES	O=c1c2[nH]cnc2nc2n1cccn2
InChI	1/C8H5N5O/c14-7-5-6(11-4-10-5)12-8-9-2-1-3-13(7)8/h1-4H,(H,10,11)/f/h10H
InChI_3D	1S/C8H5N5O/c14-7-5-6(11-4-10-5)12-8-9-2-1-3-13(7)8/h1-4H,(H,10,11)
AuxInfo	1/1/N:4,6,5,1,2,3,7,8,11,12,9,10,13,14/F:m/rA:19nCCCCCCCCNNNNNOHHHHH/rB:;d2;;d4;s4;s2;;d1s3;s3d8;d6s8;s1s2;s5s7s8;d7;s1;s4;s5;s6;s12;/rC:5.0234,-.5047,0;3.4726,-.0003,0;3.4722,-1.0081,0;;.8679,.5078,0;0,-1.0057,0;2.6012,.5067,0;1.7371,-1.0057,0;4.4307,-1.3199,0;2.6037,-1.5046,0;.8679,-1.5035,0;4.4313,.3108,0;1.7357,0,0;2.5998,1.5067,0;5.5234,-.5049,0;-.4337,.2487,0;.8679,1.0078,0;-.4327,-1.2563,0;4.586,.7863,0;
Duplicates	ChEBI181345
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181250-0000181499/ChEBI181345.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181250-0000181499/ChEBI181345.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181250-0000181499/ChEBI181345.sdf