CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI194579_s0_p7 (107749)

Formula C₁₁H₂₀N₅O₂

MW 254.31

InChIKey ZRJHYOXNWCMGMW-IPWZLPFONA-O

Entry_Date 2023-11-01

Net_Charge 1

Number_Atoms 38

Number_Heavy_Atoms 18

Number_Rings 2

Number_Bonds 39

Rotat_Bonds 5

Unbranched_Chain 4

Chiral_Centers 2

ONatoms 7

HB_Donor 3

HB_Acceptor 2

OpenEye_HB_Donors 6

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP -1.98

logP 0.4109

PSA 113.48

MR 74.7532

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 75.3266

PM7_Total_Energy_ev -3137.10853

PM7_Electronic_Energy_ev -21063.001

PM7_Dipole_Debye 23.74232

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.465

PM7_LUMO_Energy_ev -4.365

PM7_COSMO_Area_square_ang 289.67

PM7_COSMO_Volue_cubic_ang 308.74

PM7_Electron_Affinity_ev 4.365

PM7_Ionization_Energy_ev 11.465

PM7_Energy_Gap_ev 7.1

PM7_Global_Hardness_ev 3.55

PM7_Global_Softness_ev 0.28169014084507044

PM7_Chemical_Potential_ev -7.915

PM7_Electronigativity_ev 7.915

PM7_Back_Donation_Energy_ev -0.8875

PM7_Electrophilicity_ev 8.823552816901408

OPENEYE_Name [[3-[(3~{S},8~{a}~{S})-1,4-dioxo-2,3,6,7,8,8~{a}-hexahydropyrrolo[1,2-a]pyrazin-3-yl]propylamino]-amino-methylene]ammonium

SMILES C1(=O)C2CCCN2C(=O)C(N1)CCCNC(=[NH2+])N

Canonical_SMILES NC(=[NH2])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)/p+1/fC11H20N5O2/h14-15H,12-13H2/q+1

InChI_3D 1S/C11H20N5O2/c12-11(13)14-5-1-3-7-10(18)16-6-2-4-8(16)9(17)15-7/h7-8,14H,1-6,12-13H2,(H,15,17)/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/E:m/rA:38cCCCCCCCCCCCN+NNNNOOHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s1s5;s2;s8;s9;s10;d3;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;s12;/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;-6.171,-2.42,0;

Duplicates ChEBI194579_s0_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194500-0000194749/ChEBI194579_s0_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194500-0000194749/ChEBI194579_s0_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194500-0000194749/ChEBI194579_s0_p7.sdf

Formula	C₁₁H₂₀N₅O₂
MW	254.31
InChIKey	ZRJHYOXNWCMGMW-IPWZLPFONA-O
Entry_Date	2023-11-01
Net_Charge	1
Number_Atoms	38
Number_Heavy_Atoms	18
Number_Rings	2
Number_Bonds	39
Rotat_Bonds	5
Unbranched_Chain	4
Chiral_Centers	2
ONatoms	7
HB_Donor	3
HB_Acceptor	2
OpenEye_HB_Donors	6
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	-1.98
logP	0.4109
PSA	113.48
MR	74.7532
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	75.3266
PM7_Total_Energy_ev	-3137.10853
PM7_Electronic_Energy_ev	-21063.001
PM7_Dipole_Debye	23.74232
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.465
PM7_LUMO_Energy_ev	-4.365
PM7_COSMO_Area_square_ang	289.67
PM7_COSMO_Volue_cubic_ang	308.74
PM7_Electron_Affinity_ev	4.365
PM7_Ionization_Energy_ev	11.465
PM7_Energy_Gap_ev	7.1
PM7_Global_Hardness_ev	3.55
PM7_Global_Softness_ev	0.28169014084507044
PM7_Chemical_Potential_ev	-7.915
PM7_Electronigativity_ev	7.915
PM7_Back_Donation_Energy_ev	-0.8875
PM7_Electrophilicity_ev	8.823552816901408
OPENEYE_Name	[[3-[(3~{S},8~{a}~{S})-1,4-dioxo-2,3,6,7,8,8~{a}-hexahydropyrrolo[1,2-a]pyrazin-3-yl]propylamino]-amino-methylene]ammonium
SMILES	C1(=O)C2CCCN2C(=O)C(N1)CCCNC(=[NH2+])N
Canonical_SMILES	NC(=[NH2])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)/p+1/fC11H20N5O2/h14-15H,12-13H2/q+1
InChI_3D	1S/C11H20N5O2/c12-11(13)14-5-1-3-7-10(18)16-6-2-4-8(16)9(17)15-7/h7-8,14H,1-6,12-13H2,(H,15,17)/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/E:m/rA:38cCCCCCCCCCCCN+NNNNOOHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s1s5;s2;s8;s9;s10;d3;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;s12;/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;-6.171,-2.42,0;
Duplicates	ChEBI194579_s0_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194500-0000194749/ChEBI194579_s0_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194500-0000194749/ChEBI194579_s0_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194500-0000194749/ChEBI194579_s0_p7.sdf