CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI29147 (8605)

Formula C₆H₅N₃O

MW 135.13

InChIKey GICKXGZWALFYHZ-FZOZFQFYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 15

Number_Heavy_Atoms 10

Number_Rings 2

Number_Bonds 16

Rotat_Bonds 0

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 4

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP -0.4

logP 0.0226

PSA 50.16

MR 35.8127

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 17.31974

PM7_Total_Energy_ev -1657.67607

PM7_Electronic_Energy_ev -7749.14498

PM7_Dipole_Debye 3.93914

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -9.245

PM7_LUMO_Energy_ev -0.632

PM7_COSMO_Area_square_ang 152.73

PM7_COSMO_Volue_cubic_ang 147.82

PM7_Electron_Affinity_ev 0.632

PM7_Ionization_Energy_ev 9.245

PM7_Energy_Gap_ev 8.613

PM7_Global_Hardness_ev 4.3065

PM7_Global_Softness_ev 0.2322071287588529

PM7_Chemical_Potential_ev -4.9385

PM7_Electronigativity_ev 4.9385

PM7_Back_Donation_Energy_ev -1.076625

PM7_Electrophilicity_ev 2.831624550098688

OPENEYE_Name 6~{H}-imidazo[1,2-c]pyrimidin-5-one

SMILES c1cn2c(n1)cc[nH]c2=O

Canonical_SMILES O=c1[nH]ccc2n1ccn2

InChI 1/C6H5N3O/c10-6-8-2-1-5-7-3-4-9(5)6/h1-4H,(H,8,10)/f/h8H

InChI_3D 1S/C6H5N3O/c10-6-8-2-1-5-7-3-4-9(5)6/h1-4H,(H,8,10)

AuxInfo 1/1/N:4,5,1,2,3,6,7,9,8,10/F:m/rA:15nCCCCCCNNNOHHHHH/rB:d1;;s3;d4;;s1d3;s2s3s6;s5s6;d6;s1;s2;s4;s5;s9;/rC:3.2858,.5022,0;2.6938,1.3168,0;1.736,-.0013,0;.868,-.4979,0;;.868,1.5137,0;2.6938,-.3126,0;1.736,1.0058,0;0,1.0058,0;.868,2.5137,0;3.7858,.5022,0;2.8483,1.7923,0;.8677,-.9979,0;-.4327,-.2506,0;-.4337,1.2545,0;

Duplicates ChEBI29147

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000029000-0000029249/ChEBI29147.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000029000-0000029249/ChEBI29147.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000029000-0000029249/ChEBI29147.sdf

Formula	C₆H₅N₃O
MW	135.13
InChIKey	GICKXGZWALFYHZ-FZOZFQFYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	15
Number_Heavy_Atoms	10
Number_Rings	2
Number_Bonds	16
Rotat_Bonds	0
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	4
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	-0.4
logP	0.0226
PSA	50.16
MR	35.8127
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	17.31974
PM7_Total_Energy_ev	-1657.67607
PM7_Electronic_Energy_ev	-7749.14498
PM7_Dipole_Debye	3.93914
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-9.245
PM7_LUMO_Energy_ev	-0.632
PM7_COSMO_Area_square_ang	152.73
PM7_COSMO_Volue_cubic_ang	147.82
PM7_Electron_Affinity_ev	0.632
PM7_Ionization_Energy_ev	9.245
PM7_Energy_Gap_ev	8.613
PM7_Global_Hardness_ev	4.3065
PM7_Global_Softness_ev	0.2322071287588529
PM7_Chemical_Potential_ev	-4.9385
PM7_Electronigativity_ev	4.9385
PM7_Back_Donation_Energy_ev	-1.076625
PM7_Electrophilicity_ev	2.831624550098688
OPENEYE_Name	6~{H}-imidazo[1,2-c]pyrimidin-5-one
SMILES	c1cn2c(n1)cc[nH]c2=O
Canonical_SMILES	O=c1[nH]ccc2n1ccn2
InChI	1/C6H5N3O/c10-6-8-2-1-5-7-3-4-9(5)6/h1-4H,(H,8,10)/f/h8H
InChI_3D	1S/C6H5N3O/c10-6-8-2-1-5-7-3-4-9(5)6/h1-4H,(H,8,10)
AuxInfo	1/1/N:4,5,1,2,3,6,7,9,8,10/F:m/rA:15nCCCCCCNNNOHHHHH/rB:d1;;s3;d4;;s1d3;s2s3s6;s5s6;d6;s1;s2;s4;s5;s9;/rC:3.2858,.5022,0;2.6938,1.3168,0;1.736,-.0013,0;.868,-.4979,0;;.868,1.5137,0;2.6938,-.3126,0;1.736,1.0058,0;0,1.0058,0;.868,2.5137,0;3.7858,.5022,0;2.8483,1.7923,0;.8677,-.9979,0;-.4327,-.2506,0;-.4337,1.2545,0;
Duplicates	ChEBI29147
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000029000-0000029249/ChEBI29147.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000029000-0000029249/ChEBI29147.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000029000-0000029249/ChEBI29147.sdf