CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI177923_m2_p0 (94137)

Formula C₅H₇N₃

MW 109.13

InChIKey AUHXBTKGPUVFCB-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 15

Number_Heavy_Atoms 8

Number_Rings 1

Number_Bonds 15

Rotat_Bonds 1

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 3

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP -0.94

logP 0.6356

PSA 51.8

MR 29.7054

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 44.1496

PM7_Total_Energy_ev -1266.57625

PM7_Electronic_Energy_ev -5576.70927

PM7_Dipole_Debye 2.25643

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.066

PM7_LUMO_Energy_ev -0.634

PM7_COSMO_Area_square_ang 144.83

PM7_COSMO_Volue_cubic_ang 135.35

PM7_Electron_Affinity_ev 0.634

PM7_Ionization_Energy_ev 10.066

PM7_Energy_Gap_ev 9.432

PM7_Global_Hardness_ev 4.716

PM7_Global_Softness_ev 0.21204410517387617

PM7_Chemical_Potential_ev -5.35

PM7_Electronigativity_ev 5.35

PM7_Back_Donation_Energy_ev -1.179

PM7_Electrophilicity_ev 3.0346162001696353

OPENEYE_Name pyrimidin-4-ylmethanamine

SMILES c1cncnc1CN

Canonical_SMILES NCc1ccncn1

InChI 1/C5H7N3/c6-3-5-1-2-7-4-8-5/h1-2,4H,3,6H2

InChI_3D 1S/C5H7N3/c6-3-5-1-2-7-4-8-5/h1-2,4H,3,6H2

AuxInfo 1/0/N:1,2,5,3,4,8,6,7/rA:15nCCCCCNNNHHHHHHH/rB:d1;;s1;s4;s2d3;s3d4;s5;s1;s2;s3;s5;s5;s8;s8;/rC:;0,1.0051,0;1.7348,1.0051,0;.8674,-.4976,0;.8674,-1.4976,0;.8674,1.5126,0;1.7348,0,0;.8674,-2.4976,0;-.4327,-.2506,0;-.4337,1.2538,0;2.1685,1.2538,0;.3674,-1.4976,0;1.3674,-1.4976,0;.4344,-2.7476,0;1.3004,-2.7476,0;

Duplicates ChEBI177923_m2_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177750-0000177999/ChEBI177923_m2_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177750-0000177999/ChEBI177923_m2_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177750-0000177999/ChEBI177923_m2_p0.sdf

Formula	C₅H₇N₃
MW	109.13
InChIKey	AUHXBTKGPUVFCB-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	15
Number_Heavy_Atoms	8
Number_Rings	1
Number_Bonds	15
Rotat_Bonds	1
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	3
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	-0.94
logP	0.6356
PSA	51.8
MR	29.7054
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	44.1496
PM7_Total_Energy_ev	-1266.57625
PM7_Electronic_Energy_ev	-5576.70927
PM7_Dipole_Debye	2.25643
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.066
PM7_LUMO_Energy_ev	-0.634
PM7_COSMO_Area_square_ang	144.83
PM7_COSMO_Volue_cubic_ang	135.35
PM7_Electron_Affinity_ev	0.634
PM7_Ionization_Energy_ev	10.066
PM7_Energy_Gap_ev	9.432
PM7_Global_Hardness_ev	4.716
PM7_Global_Softness_ev	0.21204410517387617
PM7_Chemical_Potential_ev	-5.35
PM7_Electronigativity_ev	5.35
PM7_Back_Donation_Energy_ev	-1.179
PM7_Electrophilicity_ev	3.0346162001696353
OPENEYE_Name	pyrimidin-4-ylmethanamine
SMILES	c1cncnc1CN
Canonical_SMILES	NCc1ccncn1
InChI	1/C5H7N3/c6-3-5-1-2-7-4-8-5/h1-2,4H,3,6H2
InChI_3D	1S/C5H7N3/c6-3-5-1-2-7-4-8-5/h1-2,4H,3,6H2
AuxInfo	1/0/N:1,2,5,3,4,8,6,7/rA:15nCCCCCNNNHHHHHHH/rB:d1;;s1;s4;s2d3;s3d4;s5;s1;s2;s3;s5;s5;s8;s8;/rC:;0,1.0051,0;1.7348,1.0051,0;.8674,-.4976,0;.8674,-1.4976,0;.8674,1.5126,0;1.7348,0,0;.8674,-2.4976,0;-.4327,-.2506,0;-.4337,1.2538,0;2.1685,1.2538,0;.3674,-1.4976,0;1.3674,-1.4976,0;.4344,-2.7476,0;1.3004,-2.7476,0;
Duplicates	ChEBI177923_m2_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177750-0000177999/ChEBI177923_m2_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177750-0000177999/ChEBI177923_m2_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177750-0000177999/ChEBI177923_m2_p0.sdf