CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI177923_m2_p7 (94138)

Formula C₅H₈N₃

MW 110.14

InChIKey AUHXBTKGPUVFCB-CJILJRIONA-O

Entry_Date 2023-11-01

Net_Charge 1

Number_Atoms 16

Number_Heavy_Atoms 8

Number_Rings 1

Number_Bonds 16

Rotat_Bonds 1

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 3

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP -0.94

logP -0.7815

PSA 53.42

MR 30.9631

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 193.13512

PM7_Total_Energy_ev -1273.43549

PM7_Electronic_Energy_ev -5807.73933

PM7_Dipole_Debye 10.87646

PM7_Point_Group C1

PM7_HOMO_Energy_ev -14.401

PM7_LUMO_Energy_ev -4.727

PM7_COSMO_Area_square_ang 145.6

PM7_COSMO_Volue_cubic_ang 135.59

PM7_Electron_Affinity_ev 4.727

PM7_Ionization_Energy_ev 14.401

PM7_Energy_Gap_ev 9.674

PM7_Global_Hardness_ev 4.837

PM7_Global_Softness_ev 0.20673971469919372

PM7_Chemical_Potential_ev -9.564

PM7_Electronigativity_ev 9.564

PM7_Back_Donation_Energy_ev -1.20925

PM7_Electrophilicity_ev 9.45525077527393

OPENEYE_Name pyrimidin-4-ylmethylammonium

SMILES c1cncnc1C[NH3+]

Canonical_SMILES [NH3+]Cc1ccncn1

InChI 1/C5H7N3/c6-3-5-1-2-7-4-8-5/h1-2,4H,3,6H2/p+1/fC5H8N3/h6H/q+1

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

AuxInfo 1/1/N:1,2,5,3,4,8,6,7/F:m/rA:16nCCCCCNNN+HHHHHHHH/rB:d1;;s1;s4;s2d3;s3d4;s5;s1;s2;s3;s5;s5;s8;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;1.8674,-1.4976,0;-.4327,-.2506,0;-.4337,1.2538,0;2.1685,1.2538,0;.3674,-1.4976,0;.8674,-1.9976,0;1.8674,-.9976,0;1.8674,-1.9976,0;2.3674,-1.4976,0;

Duplicates ChEBI177923_m2_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177750-0000177999/ChEBI177923_m2_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177750-0000177999/ChEBI177923_m2_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177750-0000177999/ChEBI177923_m2_p7.sdf

Formula	C₅H₈N₃
MW	110.14
InChIKey	AUHXBTKGPUVFCB-CJILJRIONA-O
Entry_Date	2023-11-01
Net_Charge	1
Number_Atoms	16
Number_Heavy_Atoms	8
Number_Rings	1
Number_Bonds	16
Rotat_Bonds	1
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	3
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	-0.94
logP	-0.7815
PSA	53.42
MR	30.9631
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	193.13512
PM7_Total_Energy_ev	-1273.43549
PM7_Electronic_Energy_ev	-5807.73933
PM7_Dipole_Debye	10.87646
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-14.401
PM7_LUMO_Energy_ev	-4.727
PM7_COSMO_Area_square_ang	145.6
PM7_COSMO_Volue_cubic_ang	135.59
PM7_Electron_Affinity_ev	4.727
PM7_Ionization_Energy_ev	14.401
PM7_Energy_Gap_ev	9.674
PM7_Global_Hardness_ev	4.837
PM7_Global_Softness_ev	0.20673971469919372
PM7_Chemical_Potential_ev	-9.564
PM7_Electronigativity_ev	9.564
PM7_Back_Donation_Energy_ev	-1.20925
PM7_Electrophilicity_ev	9.45525077527393
OPENEYE_Name	pyrimidin-4-ylmethylammonium
SMILES	c1cncnc1C[NH3+]
Canonical_SMILES	[NH3+]Cc1ccncn1
InChI	1/C5H7N3/c6-3-5-1-2-7-4-8-5/h1-2,4H,3,6H2/p+1/fC5H8N3/h6H/q+1
InChI_3D	1S/C5H7N3/c6-3-5-1-2-7-4-8-5/h1-2,4H,3,6H2/p+1
AuxInfo	1/1/N:1,2,5,3,4,8,6,7/F:m/rA:16nCCCCCNNN+HHHHHHHH/rB:d1;;s1;s4;s2d3;s3d4;s5;s1;s2;s3;s5;s5;s8;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;1.8674,-1.4976,0;-.4327,-.2506,0;-.4337,1.2538,0;2.1685,1.2538,0;.3674,-1.4976,0;.8674,-1.9976,0;1.8674,-.9976,0;1.8674,-1.9976,0;2.3674,-1.4976,0;
Duplicates	ChEBI177923_m2_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177750-0000177999/ChEBI177923_m2_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177750-0000177999/ChEBI177923_m2_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177750-0000177999/ChEBI177923_m2_p7.sdf