CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI20604_s0_p7 (7246)

Formula C₇H₁₇N₄O₂

MW 189.24

InChIKey AATIXZODJZMQQA-CQRDEDGYNA-O

Entry_Date 2023-11-01

Net_Charge 1

Number_Atoms 31

Number_Heavy_Atoms 13

Number_Rings 0

Number_Bonds 30

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 2

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 -3.66

logP -0.2616

PSA 129.01

MR 51.5624

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 72.46962

PM7_Total_Energy_ev -2418.22775

PM7_Electronic_Energy_ev -14415.844

PM7_Dipole_Debye 16.48733

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.196

PM7_LUMO_Energy_ev -4.122

PM7_COSMO_Area_square_ang 221.62

PM7_COSMO_Volue_cubic_ang 239.43

PM7_Electron_Affinity_ev 4.122

PM7_Ionization_Energy_ev 12.196

PM7_Energy_Gap_ev 8.074

PM7_Global_Hardness_ev 4.037

PM7_Global_Softness_ev 0.24770869457517958

PM7_Chemical_Potential_ev -8.159

PM7_Electronigativity_ev 8.159

PM7_Back_Donation_Energy_ev -1.00925

PM7_Electrophilicity_ev 8.244894847659152

OPENEYE_Name (2~{S},5~{S})-5-[[amino(azaniumylidene)methyl]amino]-2-azaniumyl-hexanoate

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

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

InChI 1/C7H16N4O2/c1-4(11-7(9)10)2-3-5(8)6(12)13/h4-5H,2-3,8H2,1H3,(H,12,13)(H4,9,10,11)/p+1/fC7H17N4O2/h8,11H,9-10H2/q+1

InChI_3D 1S/C7H17N4O2/c1-4(11-7(9)10)2-3-5(8)6(12)13/h4-5,11H,2-3,8-10H2,1H3,(H,12,13)/p+1/t4-,5-/m0/s1

AuxInfo 1/1/N:3,5,4,7,6,1,2,10,8,9,11,12,13/E:(9,10)(12,13)/F:m/E:m/rA:30cCCCCCCCN+NN+NOO-HHHHHHHHHHHHHHHHH/rB:;;;s4;s1s4;s3s5;d2;s2;s6;s2s7;d1;s1;s3;s3;s3;s4;s4;s5;s5;s6;s7;s8;s9;s9;s10;s10;s11;s8;s10;/rC:;2.0981,-4.0981,0;2.9641,-2.866,0;.366,-1.366,0;1.2321,-1.866,0;-.5,-.866,0;2.0981,-2.366,0;3.0981,-4.0981,0;1.5981,-4.9641,0;-1.366,-.366,0;1.5981,-3.2321,0;1,0,0;-.5,.866,0;3.2141,-2.433,0;2.7141,-3.299,0;3.3971,-3.116,0;.116,-1.799,0;.616,-.933,0;1.4821,-1.433,0;.9821,-2.299,0;-.75,-1.299,0;2.3481,-1.933,0;3.3481,-3.6651,0;1.8481,-5.3971,0;1.0981,-4.9641,0;-1.616,-.799,0;-1.116,.067,0;1.0981,-3.2321,0;3.3481,-4.5311,0;-1.799,-.116,0;

Duplicates ChEBI20604_s0_p7;ChEBI40617_p7;ChEBI52504_s0_p7;ChEBI52505_s0_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000020500-0000020749/ChEBI20604_s0_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000020500-0000020749/ChEBI20604_s0_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000020500-0000020749/ChEBI20604_s0_p7.sdf

Formula	C₇H₁₇N₄O₂
MW	189.24
InChIKey	AATIXZODJZMQQA-CQRDEDGYNA-O
Entry_Date	2023-11-01
Net_Charge	1
Number_Atoms	31
Number_Heavy_Atoms	13
Number_Rings	0
Number_Bonds	30
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	2
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	-3.66
logP	-0.2616
PSA	129.01
MR	51.5624
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	72.46962
PM7_Total_Energy_ev	-2418.22775
PM7_Electronic_Energy_ev	-14415.844
PM7_Dipole_Debye	16.48733
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.196
PM7_LUMO_Energy_ev	-4.122
PM7_COSMO_Area_square_ang	221.62
PM7_COSMO_Volue_cubic_ang	239.43
PM7_Electron_Affinity_ev	4.122
PM7_Ionization_Energy_ev	12.196
PM7_Energy_Gap_ev	8.074
PM7_Global_Hardness_ev	4.037
PM7_Global_Softness_ev	0.24770869457517958
PM7_Chemical_Potential_ev	-8.159
PM7_Electronigativity_ev	8.159
PM7_Back_Donation_Energy_ev	-1.00925
PM7_Electrophilicity_ev	8.244894847659152
OPENEYE_Name	(2~{S},5~{S})-5-[[amino(azaniumylidene)methyl]amino]-2-azaniumyl-hexanoate
SMILES	C(=O)(C(CCC(C)NC(=[NH2+])N)[NH3+])[O-]
Canonical_SMILES	C[C@H](NC(=[NH2])N)CC[C@@H](C(=O)O)[NH3+]
InChI	1/C7H16N4O2/c1-4(11-7(9)10)2-3-5(8)6(12)13/h4-5H,2-3,8H2,1H3,(H,12,13)(H4,9,10,11)/p+1/fC7H17N4O2/h8,11H,9-10H2/q+1
InChI_3D	1S/C7H17N4O2/c1-4(11-7(9)10)2-3-5(8)6(12)13/h4-5,11H,2-3,8-10H2,1H3,(H,12,13)/p+1/t4-,5-/m0/s1
AuxInfo	1/1/N:3,5,4,7,6,1,2,10,8,9,11,12,13/E:(9,10)(12,13)/F:m/E:m/rA:30cCCCCCCCN+NN+NOO-HHHHHHHHHHHHHHHHH/rB:;;;s4;s1s4;s3s5;d2;s2;s6;s2s7;d1;s1;s3;s3;s3;s4;s4;s5;s5;s6;s7;s8;s9;s9;s10;s10;s11;s8;s10;/rC:;2.0981,-4.0981,0;2.9641,-2.866,0;.366,-1.366,0;1.2321,-1.866,0;-.5,-.866,0;2.0981,-2.366,0;3.0981,-4.0981,0;1.5981,-4.9641,0;-1.366,-.366,0;1.5981,-3.2321,0;1,0,0;-.5,.866,0;3.2141,-2.433,0;2.7141,-3.299,0;3.3971,-3.116,0;.116,-1.799,0;.616,-.933,0;1.4821,-1.433,0;.9821,-2.299,0;-.75,-1.299,0;2.3481,-1.933,0;3.3481,-3.6651,0;1.8481,-5.3971,0;1.0981,-4.9641,0;-1.616,-.799,0;-1.116,.067,0;1.0981,-3.2321,0;3.3481,-4.5311,0;-1.799,-.116,0;
Duplicates	ChEBI20604_s0_p7;ChEBI40617_p7;ChEBI52504_s0_p7;ChEBI52505_s0_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000020500-0000020749/ChEBI20604_s0_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000020500-0000020749/ChEBI20604_s0_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000020500-0000020749/ChEBI20604_s0_p7.sdf