CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI15816_s0_p7 (5198)

Formula C₆H₁₅N₄O₂

MW 175.21

InChIKey ODKSFYDXXFIFQN-NXRARAPONA-O

Entry_Date 2023-11-01

Net_Charge 1

Number_Atoms 28

Number_Heavy_Atoms 12

Number_Rings 0

Number_Bonds 27

Rotat_Bonds 7

Unbranched_Chain 4

Chiral_Centers 1

ONatoms 6

HB_Donor 4

HB_Acceptor 2

OpenEye_HB_Donors 8

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP -4.19

logP -0.6501

PSA 129.01

MR 46.7554

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 61.64856

PM7_Total_Energy_ev -2268.89337

PM7_Electronic_Energy_ev -13356.26722

PM7_Dipole_Debye 5.90129

PM7_Point_Group C1

PM7_HOMO_Energy_ev -13.244

PM7_LUMO_Energy_ev -3.147

PM7_COSMO_Area_square_ang 195.38

PM7_COSMO_Volue_cubic_ang 210.95

PM7_Electron_Affinity_ev 3.147

PM7_Ionization_Energy_ev 13.244

PM7_Energy_Gap_ev 10.097

PM7_Global_Hardness_ev 5.0485

PM7_Global_Softness_ev 0.19807863721897592

PM7_Chemical_Potential_ev -8.1955

PM7_Electronigativity_ev 8.1955

PM7_Back_Donation_Energy_ev -1.262125

PM7_Electrophilicity_ev 6.652096687134793

OPENEYE_Name (2~{R})-5-[[amino(azaniumylidene)methyl]amino]-2-azaniumyl-pentanoate

SMILES C(=O)(C(CCCNC(=[NH2+])N)[NH3+])[O-]

Canonical_SMILES NC(=[NH2])NCCC[C@H](C(=O)O)[NH3+]

InChI 1/C6H14N4O2/c7-4(5(11)12)2-1-3-10-6(8)9/h4H,1-3,7H2,(H,11,12)(H4,8,9,10)/p+1/fC6H15N4O2/h7,10H,8-9H2/q+1

InChI_3D 1S/C6H15N4O2/c7-4(5(11)12)2-1-3-10-6(8)9/h4,10H,1-3,7-9H2,(H,11,12)/p+1/t4-/m1/s1

AuxInfo 1/1/N:3,4,5,6,1,2,9,7,8,10,11,12/E:(8,9)(11,12)/F:m/E:m/rA:27cCCCCCCN+NN+NOO-HHHHHHHHHHHHHHH/rB:;;s3;s3;s1s4;d2;s2;s6;s2s5;d1;s1;s3;s3;s4;s4;s5;s5;s6;s7;s8;s8;s9;s9;s10;s7;s9;/rC:;2.9641,-3.866,0;1.2321,-1.866,0;.366,-1.366,0;2.0981,-2.366,0;-.5,-.866,0;2.0981,-4.366,0;3.8301,-4.366,0;-1.366,-.366,0;2.9641,-2.866,0;1,0,0;-.5,.866,0;1.4821,-1.433,0;.9821,-2.299,0;.116,-1.799,0;.616,-.933,0;1.8481,-2.799,0;2.3481,-1.933,0;-.75,-1.299,0;1.6651,-4.116,0;3.8301,-4.866,0;4.2631,-4.116,0;-1.616,-.799,0;-1.116,.067,0;3.3971,-2.616,0;2.0981,-4.866,0;-1.799,-.116,0;

Duplicates ChEBI15816_s0_p7;ChEBI31234_m1_s0_p7;ChEBI31235_m1_s0_p7;ChEBI32681_s0_p7;ChEBI32688_s0_p7;ChEBI32689;ChEBI32695_s0_p7;ChEBI77655_m1_s0_p7;ChEBI82603_m2_s0_p7;ChEBI192075_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015750-0000015999/ChEBI15816_s0_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015750-0000015999/ChEBI15816_s0_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015750-0000015999/ChEBI15816_s0_p7.sdf

Formula	C₆H₁₅N₄O₂
MW	175.21
InChIKey	ODKSFYDXXFIFQN-NXRARAPONA-O
Entry_Date	2023-11-01
Net_Charge	1
Number_Atoms	28
Number_Heavy_Atoms	12
Number_Rings	0
Number_Bonds	27
Rotat_Bonds	7
Unbranched_Chain	4
Chiral_Centers	1
ONatoms	6
HB_Donor	4
HB_Acceptor	2
OpenEye_HB_Donors	8
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	-4.19
logP	-0.6501
PSA	129.01
MR	46.7554
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	61.64856
PM7_Total_Energy_ev	-2268.89337
PM7_Electronic_Energy_ev	-13356.26722
PM7_Dipole_Debye	5.90129
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-13.244
PM7_LUMO_Energy_ev	-3.147
PM7_COSMO_Area_square_ang	195.38
PM7_COSMO_Volue_cubic_ang	210.95
PM7_Electron_Affinity_ev	3.147
PM7_Ionization_Energy_ev	13.244
PM7_Energy_Gap_ev	10.097
PM7_Global_Hardness_ev	5.0485
PM7_Global_Softness_ev	0.19807863721897592
PM7_Chemical_Potential_ev	-8.1955
PM7_Electronigativity_ev	8.1955
PM7_Back_Donation_Energy_ev	-1.262125
PM7_Electrophilicity_ev	6.652096687134793
OPENEYE_Name	(2~{R})-5-[[amino(azaniumylidene)methyl]amino]-2-azaniumyl-pentanoate
SMILES	C(=O)(C(CCCNC(=[NH2+])N)[NH3+])[O-]
Canonical_SMILES	NC(=[NH2])NCCC[C@H](C(=O)O)[NH3+]
InChI	1/C6H14N4O2/c7-4(5(11)12)2-1-3-10-6(8)9/h4H,1-3,7H2,(H,11,12)(H4,8,9,10)/p+1/fC6H15N4O2/h7,10H,8-9H2/q+1
InChI_3D	1S/C6H15N4O2/c7-4(5(11)12)2-1-3-10-6(8)9/h4,10H,1-3,7-9H2,(H,11,12)/p+1/t4-/m1/s1
AuxInfo	1/1/N:3,4,5,6,1,2,9,7,8,10,11,12/E:(8,9)(11,12)/F:m/E:m/rA:27cCCCCCCN+NN+NOO-HHHHHHHHHHHHHHH/rB:;;s3;s3;s1s4;d2;s2;s6;s2s5;d1;s1;s3;s3;s4;s4;s5;s5;s6;s7;s8;s8;s9;s9;s10;s7;s9;/rC:;2.9641,-3.866,0;1.2321,-1.866,0;.366,-1.366,0;2.0981,-2.366,0;-.5,-.866,0;2.0981,-4.366,0;3.8301,-4.366,0;-1.366,-.366,0;2.9641,-2.866,0;1,0,0;-.5,.866,0;1.4821,-1.433,0;.9821,-2.299,0;.116,-1.799,0;.616,-.933,0;1.8481,-2.799,0;2.3481,-1.933,0;-.75,-1.299,0;1.6651,-4.116,0;3.8301,-4.866,0;4.2631,-4.116,0;-1.616,-.799,0;-1.116,.067,0;3.3971,-2.616,0;2.0981,-4.866,0;-1.799,-.116,0;
Duplicates	ChEBI15816_s0_p7;ChEBI31234_m1_s0_p7;ChEBI31235_m1_s0_p7;ChEBI32681_s0_p7;ChEBI32688_s0_p7;ChEBI32689;ChEBI32695_s0_p7;ChEBI77655_m1_s0_p7;ChEBI82603_m2_s0_p7;ChEBI192075_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015750-0000015999/ChEBI15816_s0_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015750-0000015999/ChEBI15816_s0_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015750-0000015999/ChEBI15816_s0_p7.sdf