CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI194579_s0_p0 (107748)

Formula C₁₁H₁₉N₅O₂

MW 253.3

InChIKey ZRJHYOXNWCMGMW-PLLXNHGZNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 37

Number_Heavy_Atoms 18

Number_Rings 2

Number_Bonds 38

Rotat_Bonds 5

Unbranched_Chain 4

Chiral_Centers 2

ONatoms 7

HB_Donor 3

HB_Acceptor 2

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP -1.98

logP 0.1967

PSA 111.31

MR 73.7905

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -51.84798

PM7_Total_Energy_ev -3129.29622

PM7_Electronic_Energy_ev -20815.675

PM7_Dipole_Debye 5.4019

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.017

PM7_LUMO_Energy_ev 0.415

PM7_COSMO_Area_square_ang 286.73

PM7_COSMO_Volue_cubic_ang 306.55

PM7_Electron_Affinity_ev -0.415

PM7_Ionization_Energy_ev 9.017

PM7_Energy_Gap_ev 9.432

PM7_Global_Hardness_ev 4.716

PM7_Global_Softness_ev 0.21204410517387617

PM7_Chemical_Potential_ev -4.301

PM7_Electronigativity_ev 4.301

PM7_Back_Donation_Energy_ev -1.179

PM7_Electrophilicity_ev 1.9612596480067854

OPENEYE_Name 1-[3-[(3~{S},8~{a}~{S})-1,4-dioxo-2,3,6,7,8,8~{a}-hexahydropyrrolo[1,2-a]pyrazin-3-yl]propyl]guanidine

SMILES C1(=O)C2CCCN2C(=O)C(N1)CCCNC(=N)N

Canonical_SMILES NC(=N)NCCC[C@@H]1NC(=O)[C@H]2N(C1=O)CCC2

InChI 1/C11H19N5O2/c12-11(13)14-5-1-3-7-10(18)16-6-2-4-8(16)9(17)15-7/h7-8H,1-6H2,(H,15,17)(H4,12,13,14)/f/h12,14-15H,13H2

InChI_3D 1S/C11H19N5O2/c12-11(13)14-5-1-3-7-10(18)16-6-2-4-8(16)9(17)15-7/h7-8H,1-6H2,(H,15,17)(H4,12,13,14)/t7-,8-/m0/s1

AuxInfo 1/1/N:10,4,9,5,11,6,8,7,1,2,3,12,15,16,13,14,17,18/E:(12,13)/F:m/rA:37cCCCCCCCCCCCNNNNNOOHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s1s5;s2;s8;s9;s10;w3;s1s8;s2s6s7;s3;s3s11;d1;d2;s4;s4;s5;s5;s6;s6;s7;s8;s9;s9;s10;s10;s11;s11;s12;s13;s15;s15;s16;/rC:.868,-1.5037,0;.868,.5079,0;-5.0164,-1.7743,0;3.2858,-.5036,0;2.6938,-1.3184,0;2.6938,.311,0;1.736,-1.0071,0;;-1.7228,-.3072,0;-2.7073,-.4828,0;-3.6918,-.6583,0;-6.0009,-1.9498,0;0,-1.0058,0;1.736,0,0;-4.3722,-2.5391,0;-4.6762,-.8339,0;.8674,-2.5037,0;.868,1.5079,0;3.6573,-.169,0;3.6574,-.8382,0;3.1268,-1.5684,0;2.4904,-1.7752,0;2.4905,.7678,0;3.1268,.561,0;1.3035,-.7562,0;-.1728,.4692,0;-1.635,-.7995,0;-1.8106,.185,0;-2.6195,-.975,0;-2.7951,.0094,0;-3.604,-1.1506,0;-3.7795,-.1661,0;-6.323,-1.5674,0;-.4327,-1.2564,0;-4.5422,-3.0092,0;-3.8799,-2.4513,0;-4.9984,-.4515,0;

Duplicates ChEBI194579_s0_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194500-0000194749/ChEBI194579_s0_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194500-0000194749/ChEBI194579_s0_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194500-0000194749/ChEBI194579_s0_p0.sdf

Formula	C₁₁H₁₉N₅O₂
MW	253.3
InChIKey	ZRJHYOXNWCMGMW-PLLXNHGZNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	37
Number_Heavy_Atoms	18
Number_Rings	2
Number_Bonds	38
Rotat_Bonds	5
Unbranched_Chain	4
Chiral_Centers	2
ONatoms	7
HB_Donor	3
HB_Acceptor	2
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	-1.98
logP	0.1967
PSA	111.31
MR	73.7905
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-51.84798
PM7_Total_Energy_ev	-3129.29622
PM7_Electronic_Energy_ev	-20815.675
PM7_Dipole_Debye	5.4019
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.017
PM7_LUMO_Energy_ev	0.415
PM7_COSMO_Area_square_ang	286.73
PM7_COSMO_Volue_cubic_ang	306.55
PM7_Electron_Affinity_ev	-0.415
PM7_Ionization_Energy_ev	9.017
PM7_Energy_Gap_ev	9.432
PM7_Global_Hardness_ev	4.716
PM7_Global_Softness_ev	0.21204410517387617
PM7_Chemical_Potential_ev	-4.301
PM7_Electronigativity_ev	4.301
PM7_Back_Donation_Energy_ev	-1.179
PM7_Electrophilicity_ev	1.9612596480067854
OPENEYE_Name	1-[3-[(3~{S},8~{a}~{S})-1,4-dioxo-2,3,6,7,8,8~{a}-hexahydropyrrolo[1,2-a]pyrazin-3-yl]propyl]guanidine
SMILES	C1(=O)C2CCCN2C(=O)C(N1)CCCNC(=N)N
Canonical_SMILES	NC(=N)NCCC[C@@H]1NC(=O)[C@H]2N(C1=O)CCC2
InChI	1/C11H19N5O2/c12-11(13)14-5-1-3-7-10(18)16-6-2-4-8(16)9(17)15-7/h7-8H,1-6H2,(H,15,17)(H4,12,13,14)/f/h12,14-15H,13H2
InChI_3D	1S/C11H19N5O2/c12-11(13)14-5-1-3-7-10(18)16-6-2-4-8(16)9(17)15-7/h7-8H,1-6H2,(H,15,17)(H4,12,13,14)/t7-,8-/m0/s1
AuxInfo	1/1/N:10,4,9,5,11,6,8,7,1,2,3,12,15,16,13,14,17,18/E:(12,13)/F:m/rA:37cCCCCCCCCCCCNNNNNOOHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s1s5;s2;s8;s9;s10;w3;s1s8;s2s6s7;s3;s3s11;d1;d2;s4;s4;s5;s5;s6;s6;s7;s8;s9;s9;s10;s10;s11;s11;s12;s13;s15;s15;s16;/rC:.868,-1.5037,0;.868,.5079,0;-5.0164,-1.7743,0;3.2858,-.5036,0;2.6938,-1.3184,0;2.6938,.311,0;1.736,-1.0071,0;;-1.7228,-.3072,0;-2.7073,-.4828,0;-3.6918,-.6583,0;-6.0009,-1.9498,0;0,-1.0058,0;1.736,0,0;-4.3722,-2.5391,0;-4.6762,-.8339,0;.8674,-2.5037,0;.868,1.5079,0;3.6573,-.169,0;3.6574,-.8382,0;3.1268,-1.5684,0;2.4904,-1.7752,0;2.4905,.7678,0;3.1268,.561,0;1.3035,-.7562,0;-.1728,.4692,0;-1.635,-.7995,0;-1.8106,.185,0;-2.6195,-.975,0;-2.7951,.0094,0;-3.604,-1.1506,0;-3.7795,-.1661,0;-6.323,-1.5674,0;-.4327,-1.2564,0;-4.5422,-3.0092,0;-3.8799,-2.4513,0;-4.9984,-.4515,0;
Duplicates	ChEBI194579_s0_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194500-0000194749/ChEBI194579_s0_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194500-0000194749/ChEBI194579_s0_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194500-0000194749/ChEBI194579_s0_p0.sdf